CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5195563 (2538294)

Formula C₄₉H₅₃ClN₈O₄S

MW 885.52

InChIKey VTFRXQGXNWEXEV-RACBZGEYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 116

Number_Heavy_Atoms 63

Number_Rings 8

Number_Bonds 123

Rotat_Bonds 14

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 12

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 12

Lipinski_Violations 3

XLogP3 0

XLogP 8.83

logP 8.9392

PSA 174.84

MR 256.021

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -44.54491

PM7_Total_Energy_ev -9848.04829

PM7_Electronic_Energy_ev -141514.22303

PM7_Dipole_Debye 9.01481

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.147

PM7_LUMO_Energy_ev -1.419

PM7_COSMO_Area_square_ang 673.66

PM7_COSMO_Volue_cubic_ang 1080.96

PM7_Electron_Affinity_ev 1.419

PM7_Ionization_Energy_ev 8.147

PM7_Energy_Gap_ev 6.728

PM7_Global_Hardness_ev 3.364

PM7_Global_Softness_ev 0.2972651605231867

PM7_Chemical_Potential_ev -4.783

PM7_Electronigativity_ev 4.783

PM7_Back_Donation_Energy_ev -0.841

PM7_Electrophilicity_ev 3.400280766944114

OPENEYE_Name 5-[4-[[[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]methyl]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)CNC(=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)CNC(=O)C[C@@H]1N=C(c2ccc(cc2)Cl)c2c(n3c1nnc3C)sc(c2C)C)C1CCOCC1

InChI 1/C49H53ClN8O4S/c1-8-57(38-17-19-62-20-18-38)42-23-36(22-39(30(42)5)47(60)52-26-40-27(2)21-28(3)53-48(40)61)34-11-9-33(10-12-34)25-51-43(59)24-41-46-56-55-32(7)58(46)49-44(29(4)31(6)63-49)45(54-41)35-13-15-37(50)16-14-35/h9-16,21-23,38,41H,8,17-20,24-26H2,1-7H3,(H,51,59)(H,52,60)(H,53,61)/f/h51-53H

InChI_3D 1S/C49H53ClN8O4S/c1-8-57(38-17-19-62-20-18-38)42-23-36(22-39(30(42)5)47(60)52-26-40-27(2)21-28(3)53-48(40)61)34-11-9-33(10-12-34)25-51-43(59)24-41-46-56-55-32(7)58(46)49-44(29(4)31(6)63-49)45(54-41)35-13-15-37(50)16-14-35/h9-16,21-23,38,41H,8,17-20,24-26H2,1-7H3,(H,51,59)(H,52,60)(H,53,61)/t41-/m0/s1

AuxInfo 1/1/N:45,43,44,39,40,41,42,49,5,6,1,2,3,4,7,8,33,34,35,36,25,9,10,48,46,47,27,29,17,18,21,24,16,11,13,12,20,38,15,28,37,19,32,14,26,23,31,30,22,63,56,55,54,52,51,50,57,53,60,59,58,61,62/E:(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)/F:m/E:m/rA:116cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNOOOOSClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;;;s1d2;d9s10s11;s3d4;;s9;s5d6;s14;d15;d10s18;s7d8;d17;d14;;;;s13s14;s25;d27;d25;s28;s15;;;;s33;s34;s23;s33s34;s17;s18;s21;s24;s27;s29;;s16;s28;s32s37;s45;d23;d24s50;d26s37;s22s23s24;s29s30;s31s47;s32s46;s19s38s49;d30;d31;d32;s35s36;s21s22;s20;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s25;s33;s33;s34;s34;s35;s35;s36;s36;s37;s38;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;s54;s55;s56;/rC:2.3786,6.1702,0;.6846,6.5451,0;-3.2111,.2728,0;-2.1358,1.6343,0;2.1614,5.1888,0;.4674,5.5637,0;-4,.8958,0;-2.9247,2.2573,0;2.8084,8.1223,0;1.1148,8.4997,0;1.6391,6.8434,0;1.8552,7.8198,0;-2.2831,.6452,0;-1.1263,-1.4261,0;3.0287,9.0977,0;1.2047,4.8805,0;-2.0725,-1.7898,0;2.2883,9.7776,0;1.3276,9.482,0;-3.8608,1.8912,0;-2.019,-2.8023,0;-.4879,-2.2137,0;1.1461,-1.4195,0;1.0708,-3.0611,0;8.0004,12.47,0;-.9097,-.4394,0;7.0472,12.1675,0;6.8269,11.1921,0;8.7408,11.7901,0;7.5672,10.5122,0;4.699,9.6197,0;1.5101,2.2524,0;-2.4226,9.5303,0;-1.7585,11.1331,0;-3.3513,9.9151,0;-2.6871,11.5179,0;.9159,-.4326,0;-1.6309,10.1413,0;-2.9114,-1.2455,0;2.5087,10.753,0;-2.7958,-3.4321,0;.7186,-3.997,0;6.3106,12.8439,0;9.6939,12.0926,0;.4736,12.6178,0;.9886,3.9041,0;5.8724,10.8938,0;1.294,1.2761,0;.2561,11.6418,0;2.0965,-1.7773,0;2.0502,-2.7917,0;;.5121,-2.2129,0;8.528,10.8077,0;4.9179,10.5955,0;.7726,2.9278,0;.0386,10.6657,0;7.3469,9.5368,0;5.4346,8.9423,0;2.4637,2.5535,0;-3.4882,10.9108,0;-1.0396,-3.064,0;-4.6456,2.511,0;2.8552,6.3215,0;.3163,6.8833,0;-3.2826,-.2221,0;-1.671,1.8185,0;2.5312,4.8522,0;-.0098,5.4145,0;-4.464,.7095,0;-2.8511,2.7519,0;3.1766,7.7841,0;.6382,8.3484,0;8.1084,12.9582,0;-2.0534,9.1932,0;-2.6909,9.1084,0;-1.6497,11.6212,0;-1.259,11.1103,0;-3.4586,9.4267,0;-3.8509,9.9349,0;-3.0544,11.8572,0;-2.4176,11.939,0;1.4159,-.4298,0;-1.3997,9.698,0;-3.1835,-1.665,0;-2.6393,-.8261,0;-3.3309,-.9734,0;2.021,10.8632,0;2.9964,10.6428,0;2.6189,11.2407,0;-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;5.9724,12.4756,0;6.6488,13.2122,0;5.9424,13.1821,0;9.5427,12.5692,0;9.8452,11.616,0;10.1705,12.2438,0;-.0144,12.7266,0;.9616,12.5091,0;.5823,13.1059,0;1.4768,3.7961,0;.5004,4.0122,0;6.0215,10.4165,0;5.7232,11.371,0;.8058,1.3841,0;1.7822,1.168,0;.7441,11.533,0;-.2319,11.7505,0;8.8962,10.4695,0;4.5501,10.9342,0;.2958,2.7772,0;

Duplicates CHEMBL5195563

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195563.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195563.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195563.sdf

Formula	C₄₉H₅₃ClN₈O₄S
MW	885.52
InChIKey	VTFRXQGXNWEXEV-RACBZGEYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	116
Number_Heavy_Atoms	63
Number_Rings	8
Number_Bonds	123
Rotat_Bonds	14
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	12
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	12
Lipinski_Violations	3
XLogP3	0
XLogP	8.83
logP	8.9392
PSA	174.84
MR	256.021
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-44.54491
PM7_Total_Energy_ev	-9848.04829
PM7_Electronic_Energy_ev	-141514.22303
PM7_Dipole_Debye	9.01481
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.147
PM7_LUMO_Energy_ev	-1.419
PM7_COSMO_Area_square_ang	673.66
PM7_COSMO_Volue_cubic_ang	1080.96
PM7_Electron_Affinity_ev	1.419
PM7_Ionization_Energy_ev	8.147
PM7_Energy_Gap_ev	6.728
PM7_Global_Hardness_ev	3.364
PM7_Global_Softness_ev	0.2972651605231867
PM7_Chemical_Potential_ev	-4.783
PM7_Electronigativity_ev	4.783
PM7_Back_Donation_Energy_ev	-0.841
PM7_Electrophilicity_ev	3.400280766944114
OPENEYE_Name	5-[4-[[[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]methyl]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)CNC(=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)CNC(=O)C[C@@H]1N=C(c2ccc(cc2)Cl)c2c(n3c1nnc3C)sc(c2C)C)C1CCOCC1
InChI	1/C49H53ClN8O4S/c1-8-57(38-17-19-62-20-18-38)42-23-36(22-39(30(42)5)47(60)52-26-40-27(2)21-28(3)53-48(40)61)34-11-9-33(10-12-34)25-51-43(59)24-41-46-56-55-32(7)58(46)49-44(29(4)31(6)63-49)45(54-41)35-13-15-37(50)16-14-35/h9-16,21-23,38,41H,8,17-20,24-26H2,1-7H3,(H,51,59)(H,52,60)(H,53,61)/f/h51-53H
InChI_3D	1S/C49H53ClN8O4S/c1-8-57(38-17-19-62-20-18-38)42-23-36(22-39(30(42)5)47(60)52-26-40-27(2)21-28(3)53-48(40)61)34-11-9-33(10-12-34)25-51-43(59)24-41-46-56-55-32(7)58(46)49-44(29(4)31(6)63-49)45(54-41)35-13-15-37(50)16-14-35/h9-16,21-23,38,41H,8,17-20,24-26H2,1-7H3,(H,51,59)(H,52,60)(H,53,61)/t41-/m0/s1
AuxInfo	1/1/N:45,43,44,39,40,41,42,49,5,6,1,2,3,4,7,8,33,34,35,36,25,9,10,48,46,47,27,29,17,18,21,24,16,11,13,12,20,38,15,28,37,19,32,14,26,23,31,30,22,63,56,55,54,52,51,50,57,53,60,59,58,61,62/E:(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)/F:m/E:m/rA:116cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNOOOOSClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;;;s1d2;d9s10s11;s3d4;;s9;s5d6;s14;d15;d10s18;s7d8;d17;d14;;;;s13s14;s25;d27;d25;s28;s15;;;;s33;s34;s23;s33s34;s17;s18;s21;s24;s27;s29;;s16;s28;s32s37;s45;d23;d24s50;d26s37;s22s23s24;s29s30;s31s47;s32s46;s19s38s49;d30;d31;d32;s35s36;s21s22;s20;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s25;s33;s33;s34;s34;s35;s35;s36;s36;s37;s38;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;s54;s55;s56;/rC:2.3786,6.1702,0;.6846,6.5451,0;-3.2111,.2728,0;-2.1358,1.6343,0;2.1614,5.1888,0;.4674,5.5637,0;-4,.8958,0;-2.9247,2.2573,0;2.8084,8.1223,0;1.1148,8.4997,0;1.6391,6.8434,0;1.8552,7.8198,0;-2.2831,.6452,0;-1.1263,-1.4261,0;3.0287,9.0977,0;1.2047,4.8805,0;-2.0725,-1.7898,0;2.2883,9.7776,0;1.3276,9.482,0;-3.8608,1.8912,0;-2.019,-2.8023,0;-.4879,-2.2137,0;1.1461,-1.4195,0;1.0708,-3.0611,0;8.0004,12.47,0;-.9097,-.4394,0;7.0472,12.1675,0;6.8269,11.1921,0;8.7408,11.7901,0;7.5672,10.5122,0;4.699,9.6197,0;1.5101,2.2524,0;-2.4226,9.5303,0;-1.7585,11.1331,0;-3.3513,9.9151,0;-2.6871,11.5179,0;.9159,-.4326,0;-1.6309,10.1413,0;-2.9114,-1.2455,0;2.5087,10.753,0;-2.7958,-3.4321,0;.7186,-3.997,0;6.3106,12.8439,0;9.6939,12.0926,0;.4736,12.6178,0;.9886,3.9041,0;5.8724,10.8938,0;1.294,1.2761,0;.2561,11.6418,0;2.0965,-1.7773,0;2.0502,-2.7917,0;;.5121,-2.2129,0;8.528,10.8077,0;4.9179,10.5955,0;.7726,2.9278,0;.0386,10.6657,0;7.3469,9.5368,0;5.4346,8.9423,0;2.4637,2.5535,0;-3.4882,10.9108,0;-1.0396,-3.064,0;-4.6456,2.511,0;2.8552,6.3215,0;.3163,6.8833,0;-3.2826,-.2221,0;-1.671,1.8185,0;2.5312,4.8522,0;-.0098,5.4145,0;-4.464,.7095,0;-2.8511,2.7519,0;3.1766,7.7841,0;.6382,8.3484,0;8.1084,12.9582,0;-2.0534,9.1932,0;-2.6909,9.1084,0;-1.6497,11.6212,0;-1.259,11.1103,0;-3.4586,9.4267,0;-3.8509,9.9349,0;-3.0544,11.8572,0;-2.4176,11.939,0;1.4159,-.4298,0;-1.3997,9.698,0;-3.1835,-1.665,0;-2.6393,-.8261,0;-3.3309,-.9734,0;2.021,10.8632,0;2.9964,10.6428,0;2.6189,11.2407,0;-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;5.9724,12.4756,0;6.6488,13.2122,0;5.9424,13.1821,0;9.5427,12.5692,0;9.8452,11.616,0;10.1705,12.2438,0;-.0144,12.7266,0;.9616,12.5091,0;.5823,13.1059,0;1.4768,3.7961,0;.5004,4.0122,0;6.0215,10.4165,0;5.7232,11.371,0;.8058,1.3841,0;1.7822,1.168,0;.7441,11.533,0;-.2319,11.7505,0;8.8962,10.4695,0;4.5501,10.9342,0;.2958,2.7772,0;
Duplicates	CHEMBL5195563
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195563.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195563.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195563.sdf