CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5199463_p7 (2542430)

Formula C₅₄H₇₂ClFN₁₀O₆S

MW 1043.74

InChIKey OEOJRBFVJBZNNH-IYXKOXBVNA-P

Entry_Date 2023-10-01

Net_Charge 2

Number_Atoms 145

Number_Heavy_Atoms 73

Number_Rings 9

Number_Bonds 153

Rotat_Bonds 23

Unbranched_Chain 7

Chiral_Centers 4

ONatoms 16

HB_Donor 5

HB_Acceptor 6

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 8

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 16

Lipinski_Violations 2

XLogP3 0

XLogP 4.95

logP 7.4055

PSA 203.68

MR 303.418

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 129.38459

PM7_Total_Energy_ev -12131.94873

PM7_Electronic_Energy_ev -198747.30596

PM7_Dipole_Debye 32.31351

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.949

PM7_LUMO_Energy_ev -4.869

PM7_COSMO_Area_square_ang 758.68

PM7_COSMO_Volue_cubic_ang 1289.97

PM7_Electron_Affinity_ev 4.869

PM7_Ionization_Energy_ev 11.949

PM7_Energy_Gap_ev 7.08

PM7_Global_Hardness_ev 3.54

PM7_Global_Softness_ev 0.2824858757062147

PM7_Chemical_Potential_ev -8.409

PM7_Electronigativity_ev 8.409

PM7_Back_Donation_Energy_ev -0.885

PM7_Electrophilicity_ev 9.98746906779661

OPENEYE_Name (2~{S},4~{R})-1-[(2~{S})-2-[[2-[2-[2-[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]ethoxy]ethoxy]acetyl]amino]-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)COCCOCC[NH+]4CCN(CC4)c5cc(cc6c5nc(n6Cc7cc(c(c(c7)C)F)C)N8CC9(C8)C[NH2+]C9)Cl)O

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

InChI 1/C54H70ClFN10O6S/c1-33-20-37(21-34(2)46(33)56)25-66-43-23-40(55)22-42(47(43)61-52(66)64-30-54(31-64)28-57-29-54)63-14-12-62(13-15-63)16-17-71-18-19-72-27-45(68)60-49(53(5,6)7)51(70)65-26-41(67)24-44(65)50(69)59-35(3)38-8-10-39(11-9-38)48-36(4)58-32-73-48/h8-11,20-23,32,35,41,44,49,57,67H,12-19,24-31H2,1-7H3,(H,59,69)(H,60,68)/p+2/fC54H72ClFN10O6S/h57,59-60,62H/q+2

InChI_3D 1S/C54H70ClFN10O6S/c1-33-20-37(21-34(2)46(33)56)25-66-43-23-40(55)22-42(47(43)61-52(66)64-30-54(31-64)28-57-29-54)63-14-12-62(13-15-63)16-17-71-18-19-72-27-45(68)60-49(53(5,6)7)51(70)65-26-41(67)24-44(65)50(69)59-35(3)38-8-10-39(11-9-38)48-36(4)58-32-73-48/h8-11,20-23,32,35,41,44,49,57,67H,12-19,24-31H2,1-7H3,(H,59,69)(H,60,68)/p+2/t35-,41+,44-,49+/m0/s1

AuxInfo 1/1/N:39,40,42,41,43,44,45,3,4,1,2,29,30,27,28,48,49,51,50,5,6,8,7,26,46,31,47,32,33,34,35,9,13,14,52,21,12,11,10,19,37,17,16,36,25,18,15,20,53,23,24,22,54,38,73,71,58,55,63,64,56,62,59,60,61,57,68,67,65,66,70,69,72/E:(1,2)(5,6,7)(8,9)(10,11)(12,13)(14,15)(20,21)(28,29)(30,31)(33,34)/F:m/E:m/rA:145cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNN+NNNN+NNOOOOOOFSClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;;;;s1d2;s3d4;d5s6;s5;d6;;d7s15;s8d15;d13s14;s7d8;s10;d20;;;;;;;;s27;s28;;;;;;s23s26;s26s31;s32s33s34s35;s13;s14;s21;;;;;s12;s25;;s48;;s50;s11s42;s24;s43s44s45s53;d9s21;s15d22;s16s22s46;s32s33;s17s27s28;s22s34s35;s24s31s36;s29s30s48;s23s52;s25s53;d23;d24;d25;s37;s47s50;s49s51;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;s53;s58;s63;s64;s68;s58;s62;/rC:2.563,-11.0498,0;1.1239,-12.0189,0;3.1245,-11.8835,0;1.6854,-12.8526,0;4.2907,3.4239,0;2.6406,3.9601,0;.868,1.5137,0;;.5612,-8.7352,0;1.5656,-11.1216,0;2.6885,-12.7892,0;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;1.007,-10.2922,0;.0075,-10.2596,0;3.2858,.5022,0;5.3939,-14.1213,0;7.3631,-11.4373,0;6.4998,-10.2033,0;7.3125,-14.028,0;1.7346,-1.996,0;-.0002,-1.995,0;1.734,-3.0011,0;-.0008,-3.0001,0;8.4407,-12.8628,0;6.407,1.2095,0;6.4072,-.2047,0;4.9928,1.2094,0;4.993,-.2049,0;6.8455,-13.1438,0;8.2988,-13.8542,0;5.7,.5023,0;5.5801,4.5849,0;2.28,5.6573,0;-.6074,-11.0481,0;4.2245,-15.0702,0;9.6586,-9.5058,0;8.2496,-9.3845,0;9.5372,-10.9148,0;3.0028,2.2678,0;5.856,-9.4382,0;1.993,-4.8471,0;2.6368,-5.6123,0;4.5683,-7.9078,0;3.9245,-7.1426,0;3.666,-14.2408,0;8.1282,-10.7935,0;8.8934,-10.1497,0;-.2681,-9.2968,0;2.6938,-.3126,0;2.6938,1.3168,0;7.1142,.5024,0;.8674,-1.4979,0;4.2858,.5023,0;7.538,-12.4219,0;.8663,-3.5081,0;4.4955,-13.6822,0;7.4844,-10.0283,0;5.4629,-15.1189,0;6.4229,-11.0966,0;6.1591,-11.1435,0;10.0476,-13.9184,0;5.2122,-8.673,0;3.2807,-6.3775,0;4.2423,6.0819,0;1.3527,-9.3536,0;-.8675,1.5033,0;2.7819,-10.6002,0;.6251,-12.0526,0;3.6232,-11.8476,0;1.4645,-13.3012,0;4.6247,3.0519,0;2.1517,3.8555,0;.868,2.0137,0;-.4327,-.2506,0;.5782,-8.2354,0;7.4498,-14.5088,0;6.8485,-14.2144,0;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;8.6123,-12.3932,0;8.9256,-12.9847,0;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;6.5236,-12.7612,0;8.3332,-14.3531,0;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;-1.0017,-10.7407,0;-.2131,-11.3556,0;-.9148,-11.4424,0;4.6393,-14.791,0;3.8098,-15.3495,0;4.5038,-15.485,0;9.9805,-9.8884,0;9.3366,-9.1233,0;10.0411,-9.1839,0;8.6321,-9.0626,0;7.867,-9.7064,0;7.9276,-9.0019,0;9.1546,-11.2368,0;9.9198,-10.5929,0;9.8591,-11.2974,0;3.4784,2.1133,0;2.5273,2.4224,0;5.4734,-9.7601,0;6.2386,-9.1162,0;1.6104,-5.1691,0;2.3756,-4.5252,0;3.0194,-5.2904,0;2.2543,-5.9342,0;4.9509,-7.5859,0;4.1857,-8.2297,0;3.5419,-7.4646,0;4.3071,-6.8207,0;3.2513,-14.5201,0;8.4501,-11.1761,0;7.4678,.856,0;4.461,-13.1834,0;7.6548,-9.5583,0;10.2815,-14.3603,0;7.4678,.1489,0;.544,-3.8903,0;

Duplicates CHEMBL5199463_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199463_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199463_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199463_p7.sdf

Formula	C₅₄H₇₂ClFN₁₀O₆S
MW	1043.74
InChIKey	OEOJRBFVJBZNNH-IYXKOXBVNA-P
Entry_Date	2023-10-01
Net_Charge	2
Number_Atoms	145
Number_Heavy_Atoms	73
Number_Rings	9
Number_Bonds	153
Rotat_Bonds	23
Unbranched_Chain	7
Chiral_Centers	4
ONatoms	16
HB_Donor	5
HB_Acceptor	6
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	8
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	16
Lipinski_Violations	2
XLogP3	0
XLogP	4.95
logP	7.4055
PSA	203.68
MR	303.418
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	129.38459
PM7_Total_Energy_ev	-12131.94873
PM7_Electronic_Energy_ev	-198747.30596
PM7_Dipole_Debye	32.31351
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.949
PM7_LUMO_Energy_ev	-4.869
PM7_COSMO_Area_square_ang	758.68
PM7_COSMO_Volue_cubic_ang	1289.97
PM7_Electron_Affinity_ev	4.869
PM7_Ionization_Energy_ev	11.949
PM7_Energy_Gap_ev	7.08
PM7_Global_Hardness_ev	3.54
PM7_Global_Softness_ev	0.2824858757062147
PM7_Chemical_Potential_ev	-8.409
PM7_Electronigativity_ev	8.409
PM7_Back_Donation_Energy_ev	-0.885
PM7_Electrophilicity_ev	9.98746906779661
OPENEYE_Name	(2~{S},4~{R})-1-[(2~{S})-2-[[2-[2-[2-[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]ethoxy]ethoxy]acetyl]amino]-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)COCCOCC[NH+]4CCN(CC4)c5cc(cc6c5nc(n6Cc7cc(c(c(c7)C)F)C)N8CC9(C8)C[NH2+]C9)Cl)O
Canonical_SMILES	O[C@H]1CN([C@@H](C1)C(=O)N[C@H](c1ccc(cc1)c1scnc1C)C)C(=O)[C@H](C(C)(C)C)NC(=O)COCCOCC[NH+]1CCN(CC1)c1cc(Cl)cc2c1nc(n2Cc1cc(C)c(c(c1)C)F)N1CC2(C1)C[NH2+]C2
InChI	1/C54H70ClFN10O6S/c1-33-20-37(21-34(2)46(33)56)25-66-43-23-40(55)22-42(47(43)61-52(66)64-30-54(31-64)28-57-29-54)63-14-12-62(13-15-63)16-17-71-18-19-72-27-45(68)60-49(53(5,6)7)51(70)65-26-41(67)24-44(65)50(69)59-35(3)38-8-10-39(11-9-38)48-36(4)58-32-73-48/h8-11,20-23,32,35,41,44,49,57,67H,12-19,24-31H2,1-7H3,(H,59,69)(H,60,68)/p+2/fC54H72ClFN10O6S/h57,59-60,62H/q+2
InChI_3D	1S/C54H70ClFN10O6S/c1-33-20-37(21-34(2)46(33)56)25-66-43-23-40(55)22-42(47(43)61-52(66)64-30-54(31-64)28-57-29-54)63-14-12-62(13-15-63)16-17-71-18-19-72-27-45(68)60-49(53(5,6)7)51(70)65-26-41(67)24-44(65)50(69)59-35(3)38-8-10-39(11-9-38)48-36(4)58-32-73-48/h8-11,20-23,32,35,41,44,49,57,67H,12-19,24-31H2,1-7H3,(H,59,69)(H,60,68)/p+2/t35-,41+,44-,49+/m0/s1
AuxInfo	1/1/N:39,40,42,41,43,44,45,3,4,1,2,29,30,27,28,48,49,51,50,5,6,8,7,26,46,31,47,32,33,34,35,9,13,14,52,21,12,11,10,19,37,17,16,36,25,18,15,20,53,23,24,22,54,38,73,71,58,55,63,64,56,62,59,60,61,57,68,67,65,66,70,69,72/E:(1,2)(5,6,7)(8,9)(10,11)(12,13)(14,15)(20,21)(28,29)(30,31)(33,34)/F:m/E:m/rA:145cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNN+NNNN+NNOOOOOOFSClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;;;;s1d2;s3d4;d5s6;s5;d6;;d7s15;s8d15;d13s14;s7d8;s10;d20;;;;;;;;s27;s28;;;;;;s23s26;s26s31;s32s33s34s35;s13;s14;s21;;;;;s12;s25;;s48;;s50;s11s42;s24;s43s44s45s53;d9s21;s15d22;s16s22s46;s32s33;s17s27s28;s22s34s35;s24s31s36;s29s30s48;s23s52;s25s53;d23;d24;d25;s37;s47s50;s49s51;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;s53;s58;s63;s64;s68;s58;s62;/rC:2.563,-11.0498,0;1.1239,-12.0189,0;3.1245,-11.8835,0;1.6854,-12.8526,0;4.2907,3.4239,0;2.6406,3.9601,0;.868,1.5137,0;;.5612,-8.7352,0;1.5656,-11.1216,0;2.6885,-12.7892,0;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;1.007,-10.2922,0;.0075,-10.2596,0;3.2858,.5022,0;5.3939,-14.1213,0;7.3631,-11.4373,0;6.4998,-10.2033,0;7.3125,-14.028,0;1.7346,-1.996,0;-.0002,-1.995,0;1.734,-3.0011,0;-.0008,-3.0001,0;8.4407,-12.8628,0;6.407,1.2095,0;6.4072,-.2047,0;4.9928,1.2094,0;4.993,-.2049,0;6.8455,-13.1438,0;8.2988,-13.8542,0;5.7,.5023,0;5.5801,4.5849,0;2.28,5.6573,0;-.6074,-11.0481,0;4.2245,-15.0702,0;9.6586,-9.5058,0;8.2496,-9.3845,0;9.5372,-10.9148,0;3.0028,2.2678,0;5.856,-9.4382,0;1.993,-4.8471,0;2.6368,-5.6123,0;4.5683,-7.9078,0;3.9245,-7.1426,0;3.666,-14.2408,0;8.1282,-10.7935,0;8.8934,-10.1497,0;-.2681,-9.2968,0;2.6938,-.3126,0;2.6938,1.3168,0;7.1142,.5024,0;.8674,-1.4979,0;4.2858,.5023,0;7.538,-12.4219,0;.8663,-3.5081,0;4.4955,-13.6822,0;7.4844,-10.0283,0;5.4629,-15.1189,0;6.4229,-11.0966,0;6.1591,-11.1435,0;10.0476,-13.9184,0;5.2122,-8.673,0;3.2807,-6.3775,0;4.2423,6.0819,0;1.3527,-9.3536,0;-.8675,1.5033,0;2.7819,-10.6002,0;.6251,-12.0526,0;3.6232,-11.8476,0;1.4645,-13.3012,0;4.6247,3.0519,0;2.1517,3.8555,0;.868,2.0137,0;-.4327,-.2506,0;.5782,-8.2354,0;7.4498,-14.5088,0;6.8485,-14.2144,0;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;8.6123,-12.3932,0;8.9256,-12.9847,0;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;6.5236,-12.7612,0;8.3332,-14.3531,0;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;-1.0017,-10.7407,0;-.2131,-11.3556,0;-.9148,-11.4424,0;4.6393,-14.791,0;3.8098,-15.3495,0;4.5038,-15.485,0;9.9805,-9.8884,0;9.3366,-9.1233,0;10.0411,-9.1839,0;8.6321,-9.0626,0;7.867,-9.7064,0;7.9276,-9.0019,0;9.1546,-11.2368,0;9.9198,-10.5929,0;9.8591,-11.2974,0;3.4784,2.1133,0;2.5273,2.4224,0;5.4734,-9.7601,0;6.2386,-9.1162,0;1.6104,-5.1691,0;2.3756,-4.5252,0;3.0194,-5.2904,0;2.2543,-5.9342,0;4.9509,-7.5859,0;4.1857,-8.2297,0;3.5419,-7.4646,0;4.3071,-6.8207,0;3.2513,-14.5201,0;8.4501,-11.1761,0;7.4678,.856,0;4.461,-13.1834,0;7.6548,-9.5583,0;10.2815,-14.3603,0;7.4678,.1489,0;.544,-3.8903,0;
Duplicates	CHEMBL5199463_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199463_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199463_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199463_p7.sdf