CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5186512 (2528364)

Formula C₅₃H₆₀ClN₉O₆S

MW 986.63

InChIKey GQHJMTUSFNCHJO-PDAONQMHNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 130

Number_Heavy_Atoms 70

Number_Rings 8

Number_Bonds 137

Rotat_Bonds 20

Unbranched_Chain 7

Chiral_Centers 1

ONatoms 15

HB_Donor 4

HB_Acceptor 6

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 9

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 15

Lipinski_Violations 3

XLogP3 0

XLogP 7.69

logP 8.5765

PSA 213.17

MR 279.557

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -134.43572

PM7_Total_Energy_ev -11210.71195

PM7_Electronic_Energy_ev -172959.1607

PM7_Dipole_Debye 13.62781

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.054

PM7_LUMO_Energy_ev -1.307

PM7_COSMO_Area_square_ang 725.64

PM7_COSMO_Volue_cubic_ang 1219.26

PM7_Electron_Affinity_ev 1.307

PM7_Ionization_Energy_ev 8.054

PM7_Energy_Gap_ev 6.747

PM7_Global_Hardness_ev 3.3735

PM7_Global_Softness_ev 0.29642804209278195

PM7_Chemical_Potential_ev -4.6805

PM7_Electronigativity_ev 4.6805

PM7_Back_Donation_Energy_ev -0.843375

PM7_Electrophilicity_ev 3.2469364532384763

OPENEYE_Name 5-[4-[2-[2-[[2-[(9~{S})-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.0^{2,6}]trideca-2(6),4,7,10,12-pentaen-9-yl]acetyl]amino]ethoxy]ethylcarbamoyl]phenyl]-~{N}-[(4,6-dimethyl-2-oxo-1~{H}-pyridin-3-yl)methyl]-3-[ethyl(tetrahydropyran-4-yl)amino]-2-methyl-benzamide

SMILES c1cc(ccc1c2cc(c(c(c2)N(C3CCOCC3)CC)C)C(=O)NCc4c(cc([nH]c4=O)C)C)C(=O)NCCOCCNC(=O)CC5c6nnc(n6-c7c(c(c(s7)C)C)C(=N5)c8ccc(cc8)Cl)C

Canonical_SMILES CCN(c1cc(cc(c1C)C(=O)NCc1c(C)cc([nH]c1=O)C)c1ccc(cc1)C(=O)NCCOCCNC(=O)C[C@@H]1N=C(c2ccc(cc2)Cl)c2c(n3c1nnc3C)sc(c2C)C)C1CCOCC1

InChI 1/C53H60ClN9O6S/c1-8-62(41-17-21-68-22-18-41)45-27-39(26-42(33(45)5)51(66)57-29-43-30(2)25-31(3)58-52(43)67)36-9-11-38(12-10-36)50(65)56-20-24-69-23-19-55-46(64)28-44-49-61-60-35(7)63(49)53-47(32(4)34(6)70-53)48(59-44)37-13-15-40(54)16-14-37/h9-16,25-27,41,44H,8,17-24,28-29H2,1-7H3,(H,55,64)(H,56,65)(H,57,66)(H,58,67)/f/h55-58H

InChI_3D 1S/C53H60ClN9O6S/c1-8-62(41-17-21-68-22-18-41)45-27-39(26-42(33(45)5)51(66)57-29-43-30(2)25-31(3)58-52(43)67)36-9-11-38(12-10-36)50(65)56-20-24-69-23-19-55-46(64)28-44-49-61-60-35(7)63(49)53-47(32(4)34(6)70-53)48(59-44)37-13-15-40(54)16-14-37/h9-16,25-27,41,44H,8,17-24,28-29H2,1-7H3,(H,55,64)(H,56,65)(H,57,66)(H,58,67)/t44-/m0/s1

AuxInfo 1/1/N:46,44,45,40,41,42,43,49,1,2,5,6,3,4,7,8,34,35,51,50,36,37,53,52,25,9,10,48,47,27,29,17,18,21,24,11,13,15,12,20,39,16,28,38,19,33,14,26,23,31,32,30,22,70,61,60,59,58,56,55,54,62,57,66,64,65,63,67,68,69/E:(9,10)(11,12)(13,14)(15,16)(17,18)(21,22)/F:m/E:m/rA:130cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNNOOOOOOSClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;;;s1d2;d9s10s11;s3d4;;s5d6;s9;s14;d16;d10s18;s7d8;d17;d14;;;;s13s14;s25;d27;d25;s28;s15;s16;;;;s34;s35;s23;s34s35;s17;s18;s21;s24;s27;s29;;s28;s33s38;s46;;;s50;s51;d23;d24s54;d26s38;s22s23s24;s29s30;s32s47;s31s50;s33s51;s19s39s49;d30;d31;d32;d33;s36s37;s52s53;s21s22;s20;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s25;s34;s34;s35;s35;s36;s36;s37;s37;s38;s39;s40;s40;s40;s41;s41;s41;s42;s42;s42;s43;s43;s43;s44;s44;s44;s45;s45;s45;s46;s46;s46;s47;s47;s48;s48;s49;s49;s50;s50;s51;s51;s52;s52;s53;s53;s58;s59;s60;s61;/rC:2.5594,10.9951,0;.8654,11.37,0;-3.2111,.2728,0;-2.1358,1.6343,0;2.3422,10.0137,0;.6482,10.3886,0;-4,.8958,0;-2.9247,2.2573,0;1.2994,13.3211,0;2.9941,12.9487,0;1.8199,11.6683,0;2.0359,12.6447,0;-2.2831,.6452,0;-1.1263,-1.4261,0;1.3855,9.7054,0;1.5112,14.2985,0;-2.0725,-1.7898,0;2.4693,14.6025,0;3.2156,13.9292,0;-3.8608,1.8912,0;-2.019,-2.8023,0;-.4879,-2.2137,0;1.1461,-1.4195,0;1.0708,-3.0611,0;-3.3556,16.3816,0;-.9097,-.4394,0;-2.6132,15.7117,0;-1.66,16.0141,0;-3.1427,17.364,0;-1.4471,16.9965,0;1.1694,8.729,0;.7717,14.9716,0;1.348,1.5202,0;6.636,12.3905,0;6.7102,14.124,0;7.6403,12.3476,0;7.7145,14.081,0;.9159,-.4326,0;6.176,13.2785,0;-2.9114,-1.2455,0;2.6811,15.5798,0;-2.7958,-3.4321,0;.7186,-3.997,0;-2.825,14.7344,0;-3.8852,18.0339,0;5.3129,16.4118,0;-.9205,15.341,0;1.132,.5438,0;5.0983,15.4351,0;1.6909,7.0774,0;.8266,3.1718,0;1.4748,6.101,0;1.0426,4.1482,0;2.0965,-1.7773,0;2.0502,-2.7917,0;;.5121,-2.2129,0;-2.1874,17.6764,0;-.181,14.6678,0;1.9069,8.0537,0;.6105,2.1955,0;4.8836,14.4584,0;-.4939,17.2989,0;.2158,8.428,0;.9849,15.9486,0;2.3016,1.8212,0;8.1846,13.1926,0;1.2587,5.1246,0;-1.0396,-3.064,0;-4.6456,2.511,0;3.036,11.1464,0;.4971,11.7082,0;-3.2826,-.2221,0;-1.671,1.8185,0;2.7119,9.6771,0;.1709,10.2394,0;-4.464,.7095,0;-2.8511,2.7519,0;.8228,13.1699,0;3.3623,12.6105,0;-3.8316,16.2283,0;6.159,12.2407,0;6.7012,11.8948,0;6.8175,14.6123,0;6.2477,14.314,0;7.5315,11.8595,0;8.1016,12.1548,0;8.1906,14.2336,0;7.6478,14.5765,0;1.4159,-.4298,0;5.7793,12.9742,0;-3.1835,-1.665,0;-2.6393,-.8261,0;-3.3309,-.9734,0;2.1924,15.6857,0;3.1697,15.4739,0;2.787,16.0685,0;-3.1107,-3.0437,0;-2.4809,-3.8205,0;-3.1842,-3.7469,0;1.1865,-4.1731,0;.2506,-3.8209,0;.5425,-4.465,0;-2.3364,14.6284,0;-3.3137,14.8403,0;-2.9309,14.2457,0;-4.2201,17.6627,0;-3.5502,18.4051,0;-4.2564,18.3689,0;5.8013,16.3045,0;4.8246,16.5192,0;5.4203,16.9002,0;-.5839,15.7107,0;-1.2571,14.9712,0;1.6202,.4357,0;.6438,.6518,0;4.6099,15.5425,0;5.5866,15.3278,0;1.2027,7.1854,0;2.1791,6.9693,0;1.3148,3.0638,0;.3384,3.2799,0;1.963,5.9929,0;.9866,6.209,0;.5545,4.2563,0;1.5308,4.0402,0;-2.0815,18.1651,0;-.2877,14.1793,0;2.3837,8.2043,0;.1337,2.0449,0;

Duplicates CHEMBL5186512

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186512.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186512.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186512.sdf

Formula	C₅₃H₆₀ClN₉O₆S
MW	986.63
InChIKey	GQHJMTUSFNCHJO-PDAONQMHNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	130
Number_Heavy_Atoms	70
Number_Rings	8
Number_Bonds	137
Rotat_Bonds	20
Unbranched_Chain	7
Chiral_Centers	1
ONatoms	15
HB_Donor	4
HB_Acceptor	6
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	9
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	15
Lipinski_Violations	3
XLogP3	0
XLogP	7.69
logP	8.5765
PSA	213.17
MR	279.557
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-134.43572
PM7_Total_Energy_ev	-11210.71195
PM7_Electronic_Energy_ev	-172959.1607
PM7_Dipole_Debye	13.62781
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.054
PM7_LUMO_Energy_ev	-1.307
PM7_COSMO_Area_square_ang	725.64
PM7_COSMO_Volue_cubic_ang	1219.26
PM7_Electron_Affinity_ev	1.307
PM7_Ionization_Energy_ev	8.054
PM7_Energy_Gap_ev	6.747
PM7_Global_Hardness_ev	3.3735
PM7_Global_Softness_ev	0.29642804209278195
PM7_Chemical_Potential_ev	-4.6805
PM7_Electronigativity_ev	4.6805
PM7_Back_Donation_Energy_ev	-0.843375
PM7_Electrophilicity_ev	3.2469364532384763
OPENEYE_Name	5-[4-[2-[2-[[2-[(9~{S})-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.0^{2,6}]trideca-2(6),4,7,10,12-pentaen-9-yl]acetyl]amino]ethoxy]ethylcarbamoyl]phenyl]-~{N}-[(4,6-dimethyl-2-oxo-1~{H}-pyridin-3-yl)methyl]-3-[ethyl(tetrahydropyran-4-yl)amino]-2-methyl-benzamide
SMILES	c1cc(ccc1c2cc(c(c(c2)N(C3CCOCC3)CC)C)C(=O)NCc4c(cc([nH]c4=O)C)C)C(=O)NCCOCCNC(=O)CC5c6nnc(n6-c7c(c(c(s7)C)C)C(=N5)c8ccc(cc8)Cl)C
Canonical_SMILES	CCN(c1cc(cc(c1C)C(=O)NCc1c(C)cc([nH]c1=O)C)c1ccc(cc1)C(=O)NCCOCCNC(=O)C[C@@H]1N=C(c2ccc(cc2)Cl)c2c(n3c1nnc3C)sc(c2C)C)C1CCOCC1
InChI	1/C53H60ClN9O6S/c1-8-62(41-17-21-68-22-18-41)45-27-39(26-42(33(45)5)51(66)57-29-43-30(2)25-31(3)58-52(43)67)36-9-11-38(12-10-36)50(65)56-20-24-69-23-19-55-46(64)28-44-49-61-60-35(7)63(49)53-47(32(4)34(6)70-53)48(59-44)37-13-15-40(54)16-14-37/h9-16,25-27,41,44H,8,17-24,28-29H2,1-7H3,(H,55,64)(H,56,65)(H,57,66)(H,58,67)/f/h55-58H
InChI_3D	1S/C53H60ClN9O6S/c1-8-62(41-17-21-68-22-18-41)45-27-39(26-42(33(45)5)51(66)57-29-43-30(2)25-31(3)58-52(43)67)36-9-11-38(12-10-36)50(65)56-20-24-69-23-19-55-46(64)28-44-49-61-60-35(7)63(49)53-47(32(4)34(6)70-53)48(59-44)37-13-15-40(54)16-14-37/h9-16,25-27,41,44H,8,17-24,28-29H2,1-7H3,(H,55,64)(H,56,65)(H,57,66)(H,58,67)/t44-/m0/s1
AuxInfo	1/1/N:46,44,45,40,41,42,43,49,1,2,5,6,3,4,7,8,34,35,51,50,36,37,53,52,25,9,10,48,47,27,29,17,18,21,24,11,13,15,12,20,39,16,28,38,19,33,14,26,23,31,32,30,22,70,61,60,59,58,56,55,54,62,57,66,64,65,63,67,68,69/E:(9,10)(11,12)(13,14)(15,16)(17,18)(21,22)/F:m/E:m/rA:130cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNNOOOOOOSClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;;;s1d2;d9s10s11;s3d4;;s5d6;s9;s14;d16;d10s18;s7d8;d17;d14;;;;s13s14;s25;d27;d25;s28;s15;s16;;;;s34;s35;s23;s34s35;s17;s18;s21;s24;s27;s29;;s28;s33s38;s46;;;s50;s51;d23;d24s54;d26s38;s22s23s24;s29s30;s32s47;s31s50;s33s51;s19s39s49;d30;d31;d32;d33;s36s37;s52s53;s21s22;s20;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s25;s34;s34;s35;s35;s36;s36;s37;s37;s38;s39;s40;s40;s40;s41;s41;s41;s42;s42;s42;s43;s43;s43;s44;s44;s44;s45;s45;s45;s46;s46;s46;s47;s47;s48;s48;s49;s49;s50;s50;s51;s51;s52;s52;s53;s53;s58;s59;s60;s61;/rC:2.5594,10.9951,0;.8654,11.37,0;-3.2111,.2728,0;-2.1358,1.6343,0;2.3422,10.0137,0;.6482,10.3886,0;-4,.8958,0;-2.9247,2.2573,0;1.2994,13.3211,0;2.9941,12.9487,0;1.8199,11.6683,0;2.0359,12.6447,0;-2.2831,.6452,0;-1.1263,-1.4261,0;1.3855,9.7054,0;1.5112,14.2985,0;-2.0725,-1.7898,0;2.4693,14.6025,0;3.2156,13.9292,0;-3.8608,1.8912,0;-2.019,-2.8023,0;-.4879,-2.2137,0;1.1461,-1.4195,0;1.0708,-3.0611,0;-3.3556,16.3816,0;-.9097,-.4394,0;-2.6132,15.7117,0;-1.66,16.0141,0;-3.1427,17.364,0;-1.4471,16.9965,0;1.1694,8.729,0;.7717,14.9716,0;1.348,1.5202,0;6.636,12.3905,0;6.7102,14.124,0;7.6403,12.3476,0;7.7145,14.081,0;.9159,-.4326,0;6.176,13.2785,0;-2.9114,-1.2455,0;2.6811,15.5798,0;-2.7958,-3.4321,0;.7186,-3.997,0;-2.825,14.7344,0;-3.8852,18.0339,0;5.3129,16.4118,0;-.9205,15.341,0;1.132,.5438,0;5.0983,15.4351,0;1.6909,7.0774,0;.8266,3.1718,0;1.4748,6.101,0;1.0426,4.1482,0;2.0965,-1.7773,0;2.0502,-2.7917,0;;.5121,-2.2129,0;-2.1874,17.6764,0;-.181,14.6678,0;1.9069,8.0537,0;.6105,2.1955,0;4.8836,14.4584,0;-.4939,17.2989,0;.2158,8.428,0;.9849,15.9486,0;2.3016,1.8212,0;8.1846,13.1926,0;1.2587,5.1246,0;-1.0396,-3.064,0;-4.6456,2.511,0;3.036,11.1464,0;.4971,11.7082,0;-3.2826,-.2221,0;-1.671,1.8185,0;2.7119,9.6771,0;.1709,10.2394,0;-4.464,.7095,0;-2.8511,2.7519,0;.8228,13.1699,0;3.3623,12.6105,0;-3.8316,16.2283,0;6.159,12.2407,0;6.7012,11.8948,0;6.8175,14.6123,0;6.2477,14.314,0;7.5315,11.8595,0;8.1016,12.1548,0;8.1906,14.2336,0;7.6478,14.5765,0;1.4159,-.4298,0;5.7793,12.9742,0;-3.1835,-1.665,0;-2.6393,-.8261,0;-3.3309,-.9734,0;2.1924,15.6857,0;3.1697,15.4739,0;2.787,16.0685,0;-3.1107,-3.0437,0;-2.4809,-3.8205,0;-3.1842,-3.7469,0;1.1865,-4.1731,0;.2506,-3.8209,0;.5425,-4.465,0;-2.3364,14.6284,0;-3.3137,14.8403,0;-2.9309,14.2457,0;-4.2201,17.6627,0;-3.5502,18.4051,0;-4.2564,18.3689,0;5.8013,16.3045,0;4.8246,16.5192,0;5.4203,16.9002,0;-.5839,15.7107,0;-1.2571,14.9712,0;1.6202,.4357,0;.6438,.6518,0;4.6099,15.5425,0;5.5866,15.3278,0;1.2027,7.1854,0;2.1791,6.9693,0;1.3148,3.0638,0;.3384,3.2799,0;1.963,5.9929,0;.9866,6.209,0;.5545,4.2563,0;1.5308,4.0402,0;-2.0815,18.1651,0;-.2877,14.1793,0;2.3837,8.2043,0;.1337,2.0449,0;
Duplicates	CHEMBL5186512
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186512.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186512.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186512.sdf