CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5189904_p7 (2532046)

Formula C₅₄H₇₂ClFN₁₀O₄S

MW 1011.74

InChIKey KRTXNKFNVDUMFW-QYHKRKJVNA-P

Entry_Date 2023-09-01

Net_Charge 2

Number_Atoms 143

Number_Heavy_Atoms 71

Number_Rings 9

Number_Bonds 151

Rotat_Bonds 21

Unbranched_Chain 5

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 6.81

logP 8.9327

PSA 185.22

MR 301.248

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 246.30272

PM7_Total_Energy_ev -11541.44927

PM7_Electronic_Energy_ev -147672.67301

PM7_Dipole_Debye 76.44751

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.777

PM7_LUMO_Energy_ev -5.807

PM7_COSMO_Area_square_ang 973.49

PM7_COSMO_Volue_cubic_ang 1244.92

PM7_Electron_Affinity_ev 5.807

PM7_Ionization_Energy_ev 10.777

PM7_Energy_Gap_ev 4.97

PM7_Global_Hardness_ev 2.485

PM7_Global_Softness_ev 0.4024144869215292

PM7_Chemical_Potential_ev -8.292

PM7_Electronigativity_ev 8.292

PM7_Back_Donation_Energy_ev -0.62125

PM7_Electrophilicity_ev 13.834459557344065

OPENEYE_Name (2~{S},4~{R})-1-[(2~{S})-2-[6-[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]hexanoylamino]-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)CCCCC[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)CCCCC[NH+]1CCN(CC1)c1cc(Cl)cc2c1nc(n2Cc1cc(C)c(c(c1)C)F)N1CC2(C1)C[NH2+]C2

InChI 1/C54H70ClFN10O4S/c1-33-21-37(22-34(2)46(33)56)26-66-43-24-40(55)23-42(47(43)61-52(66)64-30-54(31-64)28-57-29-54)63-19-17-62(18-20-63)16-10-8-9-11-45(68)60-49(53(5,6)7)51(70)65-27-41(67)25-44(65)50(69)59-35(3)38-12-14-39(15-13-38)48-36(4)58-32-71-48/h12-15,21-24,32,35,41,44,49,57,67H,8-11,16-20,25-31H2,1-7H3,(H,59,69)(H,60,68)/p+2/fC54H72ClFN10O4S/h57,59-60,62H/q+2

InChI_3D 1S/C54H70ClFN10O4S/c1-33-21-37(22-34(2)46(33)56)26-66-43-24-40(55)23-42(47(43)61-52(66)64-30-54(31-64)28-57-29-54)63-19-17-62(18-20-63)16-10-8-9-11-45(68)60-49(53(5,6)7)51(70)65-27-41(67)25-44(65)50(69)59-35(3)38-12-14-39(15-13-38)48-36(4)58-32-71-48/h12-15,21-24,32,35,41,44,49,57,67H,8-11,16-20,25-31H2,1-7H3,(H,59,69)(H,60,68)/p+2/t35-,41+,44-,49+/m0/s1

AuxInfo 1/1/N:39,40,42,41,43,44,45,49,48,50,47,3,4,1,2,51,29,30,27,28,5,6,8,7,26,46,31,32,33,34,35,9,13,14,52,21,12,11,10,19,37,17,16,36,25,18,15,20,53,23,24,22,54,38,71,69,58,55,63,64,56,62,59,60,61,57,68,67,65,66,70/E:(1,2)(5,6,7)(12,13)(14,15)(17,18)(19,20)(21,22)(28,29)(30,31)(33,34)/F:m/E:m/rA:143cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNN+NNNN+NNOOOOFSClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s11s42;s24;s43s44s45s53;d9s21;s15d22;s16s22s46;s32s33;s17s27s28;s22s34s35;s24s31s36;s29s30s51;s23s52;s25s53;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;s53;s58;s63;s64;s68;s58;s62;/rC:-10.5347,.0874,0;-10.9467,1.7727,0;-9.5583,.326,0;-9.9703,2.0114,0;4.2907,3.4239,0;2.6406,3.9601,0;.868,1.5137,0;;-13.8106,.6943,0;-11.224,.8119,0;-9.2711,1.2893,0;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;-12.1954,.5745,0;-12.5715,-.3521,0;3.2858,.5022,0;-6.3737,.4533,0;-4.7139,-1.5936,0;-3.4808,-2.4582,0;-7.1274,-.6507,0;-.0002,-1.995,0;1.7346,-1.996,0;-.0008,-3.0001,0;1.734,-3.0011,0;-6.424,-2.1121,0;6.407,1.2095,0;6.4072,-.2047,0;4.9928,1.2094,0;4.993,-.2049,0;-6.1363,-.5181,0;-7.3053,-1.6363,0;5.7,.5023,0;5.5801,4.5849,0;2.28,5.6573,0;-12.044,-1.2017,0;-6.5997,1.9422,0;-2.7798,.6997,0;-4.1889,.58,0;-2.6601,-.7094,0;3.0028,2.2678,0;-2.7164,-3.1029,0;-1.952,-3.7476,0;-1.1875,-4.3923,0;-.4231,-5.037,0;.2216,-4.2725,0;-7.5711,1.7048,0;-4.0692,-.8291,0;-3.4245,-.0647,0;-13.5701,-.278,0;2.6938,-.3126,0;2.6938,1.3168,0;7.1142,.5024,0;.8674,-1.4979,0;4.2858,.5023,0;-5.6983,-1.4175,0;.8663,-3.5081,0;-7.3337,.7334,0;-3.3047,-1.4738,0;-5.6512,1.1446,0;-4.3742,-2.5341,0;-4.4214,-2.7979,0;-7.9699,-3.2551,0;4.2423,6.0819,0;-12.9567,1.2233,0;-.8675,1.5033,0;-10.6755,-.3924,0;-11.2929,2.1335,0;-9.2137,-.0363,0;-9.8316,2.4918,0;4.6247,3.0519,0;2.1517,3.8555,0;.868,2.0137,0;-.4327,-.2506,0;-14.2736,.883,0;-7.626,-.6134,0;-7.142,-.1509,0;-.1701,-1.5248,0;-.4928,-2.0811,0;2.227,-2.0826,0;1.905,-1.5259,0;-.493,-2.9121,0;-.1739,-3.4692,0;1.9065,-3.4704,0;2.2263,-2.9136,0;-6.0426,-2.4355,0;-6.7059,-2.525,0;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;-5.666,-.3483,0;-7.7852,-1.4961,0;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;-12.4688,-1.4654,0;-11.6192,-.938,0;-11.7803,-1.6265,0;-6.481,1.4565,0;-6.7185,2.4279,0;-6.114,2.0609,0;-2.3976,.3774,0;-3.162,1.0221,0;-2.4575,1.082,0;-3.8666,.9622,0;-4.5113,.1978,0;-4.5712,.9023,0;-2.9824,-1.0916,0;-2.3377,-.3272,0;-2.2778,-1.0317,0;3.4784,2.1133,0;2.5273,2.4224,0;-3.0388,-3.4851,0;-2.3941,-2.7207,0;-2.2743,-4.1298,0;-1.6296,-3.3654,0;-1.5099,-4.7745,0;-.8652,-4.0101,0;-.0409,-5.3593,0;-.7454,-5.4192,0;.6038,-4.5949,0;-.1606,-3.9502,0;-7.6899,2.1905,0;-4.4514,-.5068,0;7.4678,.856,0;-7.695,.3877,0;-2.8345,-1.304,0;-8.4655,-3.3219,0;7.4678,.1489,0;1.1882,-3.8907,0;

Duplicates CHEMBL5189904_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189904_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189904_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189904_p7.sdf

Formula	C₅₄H₇₂ClFN₁₀O₄S
MW	1011.74
InChIKey	KRTXNKFNVDUMFW-QYHKRKJVNA-P
Entry_Date	2023-09-01
Net_Charge	2
Number_Atoms	143
Number_Heavy_Atoms	71
Number_Rings	9
Number_Bonds	151
Rotat_Bonds	21
Unbranched_Chain	5
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	6.81
logP	8.9327
PSA	185.22
MR	301.248
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	246.30272
PM7_Total_Energy_ev	-11541.44927
PM7_Electronic_Energy_ev	-147672.67301
PM7_Dipole_Debye	76.44751
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.777
PM7_LUMO_Energy_ev	-5.807
PM7_COSMO_Area_square_ang	973.49
PM7_COSMO_Volue_cubic_ang	1244.92
PM7_Electron_Affinity_ev	5.807
PM7_Ionization_Energy_ev	10.777
PM7_Energy_Gap_ev	4.97
PM7_Global_Hardness_ev	2.485
PM7_Global_Softness_ev	0.4024144869215292
PM7_Chemical_Potential_ev	-8.292
PM7_Electronigativity_ev	8.292
PM7_Back_Donation_Energy_ev	-0.62125
PM7_Electrophilicity_ev	13.834459557344065
OPENEYE_Name	(2~{S},4~{R})-1-[(2~{S})-2-[6-[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]hexanoylamino]-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)CCCCC[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)CCCCC[NH+]1CCN(CC1)c1cc(Cl)cc2c1nc(n2Cc1cc(C)c(c(c1)C)F)N1CC2(C1)C[NH2+]C2
InChI	1/C54H70ClFN10O4S/c1-33-21-37(22-34(2)46(33)56)26-66-43-24-40(55)23-42(47(43)61-52(66)64-30-54(31-64)28-57-29-54)63-19-17-62(18-20-63)16-10-8-9-11-45(68)60-49(53(5,6)7)51(70)65-27-41(67)25-44(65)50(69)59-35(3)38-12-14-39(15-13-38)48-36(4)58-32-71-48/h12-15,21-24,32,35,41,44,49,57,67H,8-11,16-20,25-31H2,1-7H3,(H,59,69)(H,60,68)/p+2/fC54H72ClFN10O4S/h57,59-60,62H/q+2
InChI_3D	1S/C54H70ClFN10O4S/c1-33-21-37(22-34(2)46(33)56)26-66-43-24-40(55)23-42(47(43)61-52(66)64-30-54(31-64)28-57-29-54)63-19-17-62(18-20-63)16-10-8-9-11-45(68)60-49(53(5,6)7)51(70)65-27-41(67)25-44(65)50(69)59-35(3)38-12-14-39(15-13-38)48-36(4)58-32-71-48/h12-15,21-24,32,35,41,44,49,57,67H,8-11,16-20,25-31H2,1-7H3,(H,59,69)(H,60,68)/p+2/t35-,41+,44-,49+/m0/s1
AuxInfo	1/1/N:39,40,42,41,43,44,45,49,48,50,47,3,4,1,2,51,29,30,27,28,5,6,8,7,26,46,31,32,33,34,35,9,13,14,52,21,12,11,10,19,37,17,16,36,25,18,15,20,53,23,24,22,54,38,71,69,58,55,63,64,56,62,59,60,61,57,68,67,65,66,70/E:(1,2)(5,6,7)(12,13)(14,15)(17,18)(19,20)(21,22)(28,29)(30,31)(33,34)/F:m/E:m/rA:143cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNN+NNNN+NNOOOOFSClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s11s42;s24;s43s44s45s53;d9s21;s15d22;s16s22s46;s32s33;s17s27s28;s22s34s35;s24s31s36;s29s30s51;s23s52;s25s53;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;s53;s58;s63;s64;s68;s58;s62;/rC:-10.5347,.0874,0;-10.9467,1.7727,0;-9.5583,.326,0;-9.9703,2.0114,0;4.2907,3.4239,0;2.6406,3.9601,0;.868,1.5137,0;;-13.8106,.6943,0;-11.224,.8119,0;-9.2711,1.2893,0;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;-12.1954,.5745,0;-12.5715,-.3521,0;3.2858,.5022,0;-6.3737,.4533,0;-4.7139,-1.5936,0;-3.4808,-2.4582,0;-7.1274,-.6507,0;-.0002,-1.995,0;1.7346,-1.996,0;-.0008,-3.0001,0;1.734,-3.0011,0;-6.424,-2.1121,0;6.407,1.2095,0;6.4072,-.2047,0;4.9928,1.2094,0;4.993,-.2049,0;-6.1363,-.5181,0;-7.3053,-1.6363,0;5.7,.5023,0;5.5801,4.5849,0;2.28,5.6573,0;-12.044,-1.2017,0;-6.5997,1.9422,0;-2.7798,.6997,0;-4.1889,.58,0;-2.6601,-.7094,0;3.0028,2.2678,0;-2.7164,-3.1029,0;-1.952,-3.7476,0;-1.1875,-4.3923,0;-.4231,-5.037,0;.2216,-4.2725,0;-7.5711,1.7048,0;-4.0692,-.8291,0;-3.4245,-.0647,0;-13.5701,-.278,0;2.6938,-.3126,0;2.6938,1.3168,0;7.1142,.5024,0;.8674,-1.4979,0;4.2858,.5023,0;-5.6983,-1.4175,0;.8663,-3.5081,0;-7.3337,.7334,0;-3.3047,-1.4738,0;-5.6512,1.1446,0;-4.3742,-2.5341,0;-4.4214,-2.7979,0;-7.9699,-3.2551,0;4.2423,6.0819,0;-12.9567,1.2233,0;-.8675,1.5033,0;-10.6755,-.3924,0;-11.2929,2.1335,0;-9.2137,-.0363,0;-9.8316,2.4918,0;4.6247,3.0519,0;2.1517,3.8555,0;.868,2.0137,0;-.4327,-.2506,0;-14.2736,.883,0;-7.626,-.6134,0;-7.142,-.1509,0;-.1701,-1.5248,0;-.4928,-2.0811,0;2.227,-2.0826,0;1.905,-1.5259,0;-.493,-2.9121,0;-.1739,-3.4692,0;1.9065,-3.4704,0;2.2263,-2.9136,0;-6.0426,-2.4355,0;-6.7059,-2.525,0;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;-5.666,-.3483,0;-7.7852,-1.4961,0;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;-12.4688,-1.4654,0;-11.6192,-.938,0;-11.7803,-1.6265,0;-6.481,1.4565,0;-6.7185,2.4279,0;-6.114,2.0609,0;-2.3976,.3774,0;-3.162,1.0221,0;-2.4575,1.082,0;-3.8666,.9622,0;-4.5113,.1978,0;-4.5712,.9023,0;-2.9824,-1.0916,0;-2.3377,-.3272,0;-2.2778,-1.0317,0;3.4784,2.1133,0;2.5273,2.4224,0;-3.0388,-3.4851,0;-2.3941,-2.7207,0;-2.2743,-4.1298,0;-1.6296,-3.3654,0;-1.5099,-4.7745,0;-.8652,-4.0101,0;-.0409,-5.3593,0;-.7454,-5.4192,0;.6038,-4.5949,0;-.1606,-3.9502,0;-7.6899,2.1905,0;-4.4514,-.5068,0;7.4678,.856,0;-7.695,.3877,0;-2.8345,-1.304,0;-8.4655,-3.3219,0;7.4678,.1489,0;1.1882,-3.8907,0;
Duplicates	CHEMBL5189904_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189904_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189904_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189904_p7.sdf