CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5196533_p7 (2539333)

Formula C₅₉H₈₂ClFN₁₀O₄S

MW 1081.87

InChIKey YIHJSSOOZVRPGE-ZMNQQPECNA-P

Entry_Date 2023-09-01

Net_Charge 2

Number_Atoms 158

Number_Heavy_Atoms 76

Number_Rings 9

Number_Bonds 166

Rotat_Bonds 26

Unbranched_Chain 10

Chiral_Centers 4

ONatoms 14

HB_Donor 5

HB_Acceptor 6

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 14

Lipinski_Violations 3

XLogP3 0

XLogP 9.28

logP 10.8832

PSA 185.22

MR 325.283

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 186.13425

PM7_Total_Energy_ev -12291.73025

PM7_Electronic_Energy_ev -204848.50015

PM7_Dipole_Debye 20.73267

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.076

PM7_LUMO_Energy_ev -5

PM7_COSMO_Area_square_ang 868.24

PM7_COSMO_Volue_cubic_ang 1385.84

PM7_Electron_Affinity_ev 5

PM7_Ionization_Energy_ev 12.076

PM7_Energy_Gap_ev 7.076

PM7_Global_Hardness_ev 3.538

PM7_Global_Softness_ev 0.2826455624646693

PM7_Chemical_Potential_ev -8.538

PM7_Electronigativity_ev 8.538

PM7_Back_Donation_Energy_ev -0.8845

PM7_Electrophilicity_ev 10.302069530808366

OPENEYE_Name (2~{S},4~{R})-1-[(2~{S})-2-[11-[4-[2-(2-aza-6-azoniaspiro[3.3]heptan-2-yl)-6-chloro-1-[(4-fluoro-3,5-dimethyl-phenyl)methyl]benzimidazol-4-yl]piperazin-1-ium-1-yl]undecanoylamino]-3,3-dimethyl-butanoyl]-4-hydroxy-~{N}-[(1~{S})-1-[4-(4-methylthiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide

SMILES c1cc(ccc1c2c(ncs2)C)C(C)NC(=O)C3CC(CN3C(=O)C(C(C)(C)C)NC(=O)CCCCCCCCCC[NH+]4CCN(CC4)c5cc(cc6c5nc(n6Cc7cc(c(c(c7)C)F)C)N8CC9(C8)C[NH2+]C9)Cl)O

Canonical_SMILES O[C@@H]1C[C@H](N(C1)C(=O)[C@H](C(C)(C)C)NC(=O)CCCCCCCCCC[NH+]1CCN(CC1)c1cc(Cl)cc2c1nc(n2Cc1cc(C)c(c(c1)C)F)N1CC2(C1)C[NH2+]C2)C(=O)N[C@H](c1ccc(cc1)c1scnc1C)C

InChI 1/C59H80ClFN10O4S/c1-38-26-42(27-39(2)51(38)61)31-71-48-29-45(60)28-47(52(48)66-57(71)69-35-59(36-69)33-62-34-59)68-24-22-67(23-25-68)21-15-13-11-9-8-10-12-14-16-50(73)65-54(58(5,6)7)56(75)70-32-46(72)30-49(70)55(74)64-40(3)43-17-19-44(20-18-43)53-41(4)63-37-76-53/h17-20,26-29,37,40,46,49,54,62,72H,8-16,21-25,30-36H2,1-7H3,(H,64,74)(H,65,73)/p+2/fC59H82ClFN10O4S/h62,64-65,67H/q+2

InChI_3D 1S/C59H80ClFN10O4S/c1-38-26-42(27-39(2)51(38)61)31-71-48-29-45(60)28-47(52(48)66-57(71)69-35-59(36-69)33-62-34-59)68-24-22-67(23-25-68)21-15-13-11-9-8-10-12-14-16-50(73)65-54(58(5,6)7)56(75)70-32-46(72)30-49(70)55(74)64-40(3)43-17-19-44(20-18-43)53-41(4)63-37-76-53/h17-20,26-29,37,40,46,49,54,62,72H,8-16,21-25,30-36H2,1-7H3,(H,64,74)(H,65,73)/p+2/t40-,46+,49-,54+/m0/s1

AuxInfo 1/1/N:39,40,42,41,43,44,45,51,52,50,53,49,54,48,55,47,3,4,1,2,56,29,30,27,28,5,6,8,7,26,46,31,32,33,34,35,9,13,14,57,21,12,11,10,19,37,17,16,36,25,18,15,20,58,23,24,22,59,38,76,74,63,60,68,69,61,67,64,65,66,62,73,72,70,71,75/E:(1,2)(5,6,7)(17,18)(19,20)(22,23)(24,25)(26,27)(33,34)(35,36)(38,39)/F:m/E:m/rA:158cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNN+NNNN+NNOOOOFSClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;;;;s1d2;s3d4;d5s6;s5;d6;;d7s15;s8d15;d13s14;s7d8;s10;d20;;;;;;;;s27;s28;;;;;;s23s26;s26s31;s32s33s34s35;s13;s14;s21;;;;;s12;s25;s47;s48;s49;s50;s51;s52;s53;s54;s55;s11s42;s24;s43s44s45s58;d9s21;s15d22;s16s22s46;s32s33;s17s27s28;s22s34s35;s24s31s36;s29s30s56;s23s57;s25s58;d23;d24;d25;s37;s18;s9s20;s19;s1;s2;s3;s4;s5;s6;s7;s8;s9;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s34;s34;s35;s35;s36;s37;s39;s39;s39;s40;s40;s40;s41;s41;s41;s42;s42;s42;s43;s43;s43;s44;s44;s44;s45;s45;s45;s46;s46;s47;s47;s48;s48;s49;s49;s50;s50;s51;s51;s52;s52;s53;s53;s54;s54;s55;s55;s56;s56;s57;s58;s63;s68;s69;s73;s63;s67;/rC:8.9162,-14.4527,0;9.8853,-15.8919,0;9.75,-13.8913,0;10.7191,-15.3304,0;4.2907,3.4239,0;2.6406,3.9601,0;.868,1.5137,0;;7.16,-17.2838,0;8.9881,-15.4502,0;10.6557,-14.3273,0;3.3119,3.2189,0;4.6013,4.3799,0;2.9513,4.9161,0;1.736,-.0013,0;1.736,1.0058,0;.868,-.4979,0;3.9332,5.1309,0;0,1.0058,0;8.1586,-16.0087,0;7.2202,-15.6631,0;3.2858,.5022,0;11.9877,-11.6219,0;9.3038,-9.6527,0;8.0698,-10.5159,0;11.8944,-9.7033,0;1.7346,-1.996,0;-.0002,-1.995,0;1.734,-3.0011,0;-.0008,-3.0001,0;10.7292,-8.575,0;6.407,1.2095,0;6.4072,-.2047,0;4.9928,1.2094,0;4.993,-.2049,0;11.0103,-10.1703,0;11.7207,-8.717,0;5.7,.5023,0;5.5801,4.5849,0;2.28,5.6573,0;6.947,-14.7012,0;12.9367,-12.7912,0;7.3723,-7.3572,0;8.7813,-7.4785,0;7.251,-8.7662,0;3.0028,2.2678,0;7.3046,-11.1598,0;6.6608,-10.3946,0;6.0169,-9.6294,0;5.3731,-8.8643,0;4.7293,-8.0991,0;4.0855,-7.3339,0;3.4416,-6.5688,0;2.7978,-5.8036,0;2.154,-5.0384,0;1.5101,-4.2733,0;12.1072,-13.3498,0;8.66,-8.8875,0;8.0161,-8.1224,0;6.6028,-16.4515,0;2.6938,-.3126,0;2.6938,1.3168,0;7.1142,.5024,0;.8674,-1.4979,0;4.2858,.5023,0;10.2884,-9.4777,0;.8663,-3.5081,0;11.5487,-12.5203,0;7.8948,-9.5314,0;12.9853,-11.5529,0;8.963,-10.5929,0;9.0099,-10.8567,0;11.7849,-6.9682,0;4.2423,6.0819,0;8.126,-17.0085,0;-.8675,1.5033,0;8.4667,-14.2339,0;9.9191,-16.3907,0;9.714,-13.3926,0;11.1677,-15.5512,0;4.6247,3.0519,0;2.1517,3.8555,0;.868,2.0137,0;-.4327,-.2506,0;6.9879,-17.7533,0;12.3752,-9.566,0;12.0809,-10.1673,0;1.905,-1.5259,0;2.227,-2.0826,0;-.4928,-2.0811,0;-.1701,-1.5248,0;2.2263,-2.9136,0;1.9065,-3.4704,0;-.1739,-3.4692,0;-.493,-2.9121,0;10.2596,-8.4035,0;10.8511,-8.0901,0;6.0534,1.5631,0;6.7605,1.5631,0;6.7608,-.5582,0;6.0537,-.5583,0;4.6392,1.5629,0;5.3463,1.5629,0;5.3466,-.5584,0;4.6395,-.5584,0;10.6276,-10.4922,0;12.2195,-8.6826,0;5.6826,4.0955,0;5.4776,5.0743,0;6.0695,4.6874,0;2.6506,5.993,0;1.9094,5.3217,0;1.9443,6.0279,0;6.466,-14.8378,0;7.4279,-14.5646,0;6.8103,-14.2202,0;12.6574,-12.3765,0;13.216,-13.2059,0;13.3514,-12.5119,0;6.9897,-7.6791,0;7.7549,-7.0353,0;7.0504,-6.9746,0;8.4594,-7.096,0;9.1032,-7.8611,0;9.1639,-7.1566,0;7.5729,-9.1488,0;6.929,-8.3836,0;6.8684,-9.0881,0;3.4784,2.1133,0;2.5273,2.4224,0;6.922,-11.4817,0;7.6265,-11.5424,0;6.2782,-10.7165,0;7.0434,-10.0727,0;5.6344,-9.9514,0;6.3995,-9.3075,0;4.9905,-9.1862,0;5.7557,-8.5424,0;4.3467,-8.421,0;5.1119,-7.7772,0;3.7029,-7.6559,0;4.468,-7.012,0;3.059,-6.8907,0;3.8242,-6.2469,0;2.4152,-6.1255,0;3.1804,-5.4817,0;1.7714,-5.3604,0;2.5365,-4.7165,0;1.1275,-4.5952,0;1.8927,-3.9514,0;12.3865,-13.7645,0;9.0425,-8.5656,0;7.4678,.856,0;11.0499,-12.5548,0;7.4247,-9.361,0;12.2268,-6.7342,0;7.4678,.1489,0;.544,-3.8903,0;

Duplicates CHEMBL5196533_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196533_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196533_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196533_p7.sdf

Formula	C₅₉H₈₂ClFN₁₀O₄S
MW	1081.87
InChIKey	YIHJSSOOZVRPGE-ZMNQQPECNA-P
Entry_Date	2023-09-01
Net_Charge	2
Number_Atoms	158
Number_Heavy_Atoms	76
Number_Rings	9
Number_Bonds	166
Rotat_Bonds	26
Unbranched_Chain	10
Chiral_Centers	4
ONatoms	14
HB_Donor	5
HB_Acceptor	6
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	14
Lipinski_Violations	3
XLogP3	0
XLogP	9.28
logP	10.8832
PSA	185.22
MR	325.283
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	186.13425
PM7_Total_Energy_ev	-12291.73025
PM7_Electronic_Energy_ev	-204848.50015
PM7_Dipole_Debye	20.73267
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.076
PM7_LUMO_Energy_ev	-5
PM7_COSMO_Area_square_ang	868.24
PM7_COSMO_Volue_cubic_ang	1385.84
PM7_Electron_Affinity_ev	5
PM7_Ionization_Energy_ev	12.076
PM7_Energy_Gap_ev	7.076
PM7_Global_Hardness_ev	3.538
PM7_Global_Softness_ev	0.2826455624646693
PM7_Chemical_Potential_ev	-8.538
PM7_Electronigativity_ev	8.538
PM7_Back_Donation_Energy_ev	-0.8845
PM7_Electrophilicity_ev	10.302069530808366
OPENEYE_Name	(2~{S},4~{R})-1-[(2~{S})-2-[11-[4-[2-(2-aza-6-azoniaspiro[3.3]heptan-2-yl)-6-chloro-1-[(4-fluoro-3,5-dimethyl-phenyl)methyl]benzimidazol-4-yl]piperazin-1-ium-1-yl]undecanoylamino]-3,3-dimethyl-butanoyl]-4-hydroxy-~{N}-[(1~{S})-1-[4-(4-methylthiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
SMILES	c1cc(ccc1c2c(ncs2)C)C(C)NC(=O)C3CC(CN3C(=O)C(C(C)(C)C)NC(=O)CCCCCCCCCC[NH+]4CCN(CC4)c5cc(cc6c5nc(n6Cc7cc(c(c(c7)C)F)C)N8CC9(C8)C[NH2+]C9)Cl)O
Canonical_SMILES	O[C@@H]1C[C@H](N(C1)C(=O)[C@H](C(C)(C)C)NC(=O)CCCCCCCCCC[NH+]1CCN(CC1)c1cc(Cl)cc2c1nc(n2Cc1cc(C)c(c(c1)C)F)N1CC2(C1)C[NH2+]C2)C(=O)N[C@H](c1ccc(cc1)c1scnc1C)C
InChI	1/C59H80ClFN10O4S/c1-38-26-42(27-39(2)51(38)61)31-71-48-29-45(60)28-47(52(48)66-57(71)69-35-59(36-69)33-62-34-59)68-24-22-67(23-25-68)21-15-13-11-9-8-10-12-14-16-50(73)65-54(58(5,6)7)56(75)70-32-46(72)30-49(70)55(74)64-40(3)43-17-19-44(20-18-43)53-41(4)63-37-76-53/h17-20,26-29,37,40,46,49,54,62,72H,8-16,21-25,30-36H2,1-7H3,(H,64,74)(H,65,73)/p+2/fC59H82ClFN10O4S/h62,64-65,67H/q+2
InChI_3D	1S/C59H80ClFN10O4S/c1-38-26-42(27-39(2)51(38)61)31-71-48-29-45(60)28-47(52(48)66-57(71)69-35-59(36-69)33-62-34-59)68-24-22-67(23-25-68)21-15-13-11-9-8-10-12-14-16-50(73)65-54(58(5,6)7)56(75)70-32-46(72)30-49(70)55(74)64-40(3)43-17-19-44(20-18-43)53-41(4)63-37-76-53/h17-20,26-29,37,40,46,49,54,62,72H,8-16,21-25,30-36H2,1-7H3,(H,64,74)(H,65,73)/p+2/t40-,46+,49-,54+/m0/s1
AuxInfo	1/1/N:39,40,42,41,43,44,45,51,52,50,53,49,54,48,55,47,3,4,1,2,56,29,30,27,28,5,6,8,7,26,46,31,32,33,34,35,9,13,14,57,21,12,11,10,19,37,17,16,36,25,18,15,20,58,23,24,22,59,38,76,74,63,60,68,69,61,67,64,65,66,62,73,72,70,71,75/E:(1,2)(5,6,7)(17,18)(19,20)(22,23)(24,25)(26,27)(33,34)(35,36)(38,39)/F:m/E:m/rA:158cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNN+NNNN+NNOOOOFSClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;;;;s1d2;s3d4;d5s6;s5;d6;;d7s15;s8d15;d13s14;s7d8;s10;d20;;;;;;;;s27;s28;;;;;;s23s26;s26s31;s32s33s34s35;s13;s14;s21;;;;;s12;s25;s47;s48;s49;s50;s51;s52;s53;s54;s55;s11s42;s24;s43s44s45s58;d9s21;s15d22;s16s22s46;s32s33;s17s27s28;s22s34s35;s24s31s36;s29s30s56;s23s57;s25s58;d23;d24;d25;s37;s18;s9s20;s19;s1;s2;s3;s4;s5;s6;s7;s8;s9;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s34;s34;s35;s35;s36;s37;s39;s39;s39;s40;s40;s40;s41;s41;s41;s42;s42;s42;s43;s43;s43;s44;s44;s44;s45;s45;s45;s46;s46;s47;s47;s48;s48;s49;s49;s50;s50;s51;s51;s52;s52;s53;s53;s54;s54;s55;s55;s56;s56;s57;s58;s63;s68;s69;s73;s63;s67;/rC:8.9162,-14.4527,0;9.8853,-15.8919,0;9.75,-13.8913,0;10.7191,-15.3304,0;4.2907,3.4239,0;2.6406,3.9601,0;.868,1.5137,0;;7.16,-17.2838,0;8.9881,-15.4502,0;10.6557,-14.3273,0;3.3119,3.2189,0;4.6013,4.3799,0;2.9513,4.9161,0;1.736,-.0013,0;1.736,1.0058,0;.868,-.4979,0;3.9332,5.1309,0;0,1.0058,0;8.1586,-16.0087,0;7.2202,-15.6631,0;3.2858,.5022,0;11.9877,-11.6219,0;9.3038,-9.6527,0;8.0698,-10.5159,0;11.8944,-9.7033,0;1.7346,-1.996,0;-.0002,-1.995,0;1.734,-3.0011,0;-.0008,-3.0001,0;10.7292,-8.575,0;6.407,1.2095,0;6.4072,-.2047,0;4.9928,1.2094,0;4.993,-.2049,0;11.0103,-10.1703,0;11.7207,-8.717,0;5.7,.5023,0;5.5801,4.5849,0;2.28,5.6573,0;6.947,-14.7012,0;12.9367,-12.7912,0;7.3723,-7.3572,0;8.7813,-7.4785,0;7.251,-8.7662,0;3.0028,2.2678,0;7.3046,-11.1598,0;6.6608,-10.3946,0;6.0169,-9.6294,0;5.3731,-8.8643,0;4.7293,-8.0991,0;4.0855,-7.3339,0;3.4416,-6.5688,0;2.7978,-5.8036,0;2.154,-5.0384,0;1.5101,-4.2733,0;12.1072,-13.3498,0;8.66,-8.8875,0;8.0161,-8.1224,0;6.6028,-16.4515,0;2.6938,-.3126,0;2.6938,1.3168,0;7.1142,.5024,0;.8674,-1.4979,0;4.2858,.5023,0;10.2884,-9.4777,0;.8663,-3.5081,0;11.5487,-12.5203,0;7.8948,-9.5314,0;12.9853,-11.5529,0;8.963,-10.5929,0;9.0099,-10.8567,0;11.7849,-6.9682,0;4.2423,6.0819,0;8.126,-17.0085,0;-.8675,1.5033,0;8.4667,-14.2339,0;9.9191,-16.3907,0;9.714,-13.3926,0;11.1677,-15.5512,0;4.6247,3.0519,0;2.1517,3.8555,0;.868,2.0137,0;-.4327,-.2506,0;6.9879,-17.7533,0;12.3752,-9.566,0;12.0809,-10.1673,0;1.905,-1.5259,0;2.227,-2.0826,0;-.4928,-2.0811,0;-.1701,-1.5248,0;2.2263,-2.9136,0;1.9065,-3.4704,0;-.1739,-3.4692,0;-.493,-2.9121,0;10.2596,-8.4035,0;10.8511,-8.0901,0;6.0534,1.5631,0;6.7605,1.5631,0;6.7608,-.5582,0;6.0537,-.5583,0;4.6392,1.5629,0;5.3463,1.5629,0;5.3466,-.5584,0;4.6395,-.5584,0;10.6276,-10.4922,0;12.2195,-8.6826,0;5.6826,4.0955,0;5.4776,5.0743,0;6.0695,4.6874,0;2.6506,5.993,0;1.9094,5.3217,0;1.9443,6.0279,0;6.466,-14.8378,0;7.4279,-14.5646,0;6.8103,-14.2202,0;12.6574,-12.3765,0;13.216,-13.2059,0;13.3514,-12.5119,0;6.9897,-7.6791,0;7.7549,-7.0353,0;7.0504,-6.9746,0;8.4594,-7.096,0;9.1032,-7.8611,0;9.1639,-7.1566,0;7.5729,-9.1488,0;6.929,-8.3836,0;6.8684,-9.0881,0;3.4784,2.1133,0;2.5273,2.4224,0;6.922,-11.4817,0;7.6265,-11.5424,0;6.2782,-10.7165,0;7.0434,-10.0727,0;5.6344,-9.9514,0;6.3995,-9.3075,0;4.9905,-9.1862,0;5.7557,-8.5424,0;4.3467,-8.421,0;5.1119,-7.7772,0;3.7029,-7.6559,0;4.468,-7.012,0;3.059,-6.8907,0;3.8242,-6.2469,0;2.4152,-6.1255,0;3.1804,-5.4817,0;1.7714,-5.3604,0;2.5365,-4.7165,0;1.1275,-4.5952,0;1.8927,-3.9514,0;12.3865,-13.7645,0;9.0425,-8.5656,0;7.4678,.856,0;11.0499,-12.5548,0;7.4247,-9.361,0;12.2268,-6.7342,0;7.4678,.1489,0;.544,-3.8903,0;
Duplicates	CHEMBL5196533_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196533_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196533_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196533_p7.sdf