CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5189126 (2531172)

Formula C₅₃H₆₁ClN₈O₅S

MW 957.63

InChIKey UOTPJXAROHNZGU-JUPAZBPPNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 129

Number_Heavy_Atoms 68

Number_Rings 8

Number_Bonds 136

Rotat_Bonds 19

Unbranched_Chain 7

Chiral_Centers 1

ONatoms 13

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 13

Lipinski_Violations 3

XLogP3 0

XLogP 10

logP 9.9883

PSA 184.07

MR 276.775

ABS 0.17

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -91.1495

PM7_Total_Energy_ev -10742.64514

PM7_Electronic_Energy_ev -157472.97081

PM7_Dipole_Debye 9.17065

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.974

PM7_LUMO_Energy_ev -1.446

PM7_COSMO_Area_square_ang 775.15

PM7_COSMO_Volue_cubic_ang 1207.18

PM7_Electron_Affinity_ev 1.446

PM7_Ionization_Energy_ev 7.974

PM7_Energy_Gap_ev 6.528

PM7_Global_Hardness_ev 3.264

PM7_Global_Softness_ev 0.30637254901960786

PM7_Chemical_Potential_ev -4.71

PM7_Electronigativity_ev 4.71

PM7_Back_Donation_Energy_ev -0.816

PM7_Electrophilicity_ev 3.3982996323529413

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

InChI 1/C53H61ClN8O5S/c1-8-61(41-20-24-66-25-21-41)46-28-39(27-43(34(46)5)51(64)56-30-44-31(2)26-32(3)57-52(44)65)37-14-18-42(19-15-37)67-23-11-9-10-22-55-47(63)29-45-50-60-59-36(7)62(50)53-48(33(4)35(6)68-53)49(58-45)38-12-16-40(54)17-13-38/h12-19,26-28,41,45H,8-11,20-25,29-30H2,1-7H3,(H,55,63)(H,56,64)(H,57,65)/f/h55-57H

InChI_3D 1S/C53H61ClN8O5S/c1-8-61(41-20-24-66-25-21-41)46-28-39(27-43(34(46)5)51(64)56-30-44-31(2)26-32(3)57-52(44)65)37-14-18-42(19-15-37)67-23-11-9-10-22-55-47(63)29-45-50-60-59-36(7)62(50)53-48(33(4)35(6)68-53)49(58-45)38-12-16-40(54)17-13-38/h12-19,26-28,41,45H,8-11,20-25,29-30H2,1-7H3,(H,55,63)(H,56,64)(H,57,65)/t45-/m0/s1

AuxInfo 1/1/N:45,43,44,39,40,41,42,51,48,49,50,3,4,1,2,7,8,5,6,33,34,52,53,35,36,25,9,10,47,46,27,29,16,17,21,24,11,13,12,20,38,19,15,28,37,18,32,14,26,23,31,30,22,68,60,59,58,56,55,54,61,57,64,63,62,65,66,67/E:(12,13)(14,15)(16,17)(18,19)(20,21)(24,25)/F:m/E:m/rA:129cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNOOOOOSClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;;;s1d2;d9s10s11;s3d4;;s9;s14;d15;d10s17;s5d6;s7d8;d16;d14;;;;s13s14;s25;d27;d25;s28;s15;;;;s33;s34;s23;s33s34;s16;s17;s21;s24;s27;s29;;s28;s32s37;;s48;s48;s45;s49;s50;d23;d24s54;d26s37;s22s23s24;s29s30;s31s46;s32s52;s18s38s51;d30;d31;d32;s35s36;s19s53;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;s50;s50;s51;s51;s52;s52;s53;s53;s58;s59;s60;/rC:3.372,7.2227,0;2.8496,8.8772,0;-3.2111,.2728,0;-2.1358,1.6343,0;2.4134,6.9201,0;1.8911,8.5746,0;-4,.8958,0;-2.9247,2.2573,0;5.2774,7.8266,0;4.7574,9.482,0;3.5852,8.1998,0;4.5388,8.5008,0;-2.2831,.6452,0;-1.1263,-1.4261,0;6.2323,8.1235,0;-2.0725,-1.7898,0;6.4509,9.1046,0;5.7146,9.7888,0;1.6681,7.5945,0;-3.8608,1.8912,0;-2.019,-2.8023,0;-.4879,-2.2137,0;1.1461,-1.4195,0;1.0708,-3.0611,0;11.0869,6.0121,0;-.9097,-.4394,0;10.3484,6.6863,0;9.3935,6.3894,0;10.8683,5.0309,0;9.1748,5.4083,0;6.9679,7.446,0;1.348,1.5202,0;8.6005,11.2408,0;7.1391,12.176,0;9.1423,12.0875,0;7.6809,13.0227,0;.9159,-.4326,0;7.6016,11.2893,0;-2.9114,-1.2455,0;7.4058,9.4015,0;-2.7958,-3.4321,0;.7186,-3.997,0;10.5659,7.6624,0;11.6069,4.3567,0;4.459,12.1177,0;8.6579,7.0669,0;1.132,.5438,0;.0663,4.3643,0;-.1498,3.3879,0;.2823,5.3407,0;5.1955,11.4413,0;.8266,3.1718,0;.4984,6.3171,0;2.0965,-1.7773,0;2.0502,-2.7917,0;;.5121,-2.2129,0;9.9112,4.7241,0;7.9223,7.7443,0;.6105,2.1955,0;5.9321,10.7649,0;8.2199,5.1114,0;6.749,6.4703,0;2.3016,1.8212,0;8.6853,12.9827,0;.7145,7.2934,0;-1.0396,-3.064,0;-4.6456,2.511,0;3.7412,6.8856,0;2.9584,9.3653,0;-3.2826,-.2221,0;-1.671,1.8185,0;2.3068,6.4316,0;1.5233,8.9133,0;-4.464,.7095,0;-2.8511,2.7519,0;5.1686,7.3385,0;4.3882,9.8191,0;11.5637,6.1626,0;8.4903,10.7531,0;9.0619,11.0481,0;6.7708,12.5142,0;6.7424,11.8716,0;9.5096,11.7482,0;9.5408,12.3895,0;7.7882,13.511,0;7.219,13.214,0;1.4159,-.4298,0;7.6654,10.7934,0;-3.1835,-1.665,0;-2.6393,-.8261,0;-3.3309,-.9734,0;7.2574,9.8789,0;7.5543,8.924,0;7.8833,9.5499,0;-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;10.0779,7.7712,0;11.0539,7.5537,0;10.6746,8.1504,0;11.944,4.726,0;11.2698,3.9875,0;11.9761,4.0196,0;4.7972,12.4859,0;4.1208,11.7494,0;4.0907,12.4559,0;8.3192,6.6991,0;8.9966,7.4347,0;.6438,.6518,0;1.6202,.4357,0;-.4219,4.4723,0;.5545,4.2563,0;-.2578,2.8997,0;-.638,3.496,0;-.2058,5.4487,0;.7705,5.2326,0;4.8573,11.073,0;5.5337,11.8096,0;1.3148,3.0638,0;.9346,3.66,0;.0102,6.4251,0;.9866,6.209,0;9.8024,4.236,0;8.0318,8.2322,0;.1337,2.0449,0;

Duplicates CHEMBL5189126

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189126.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189126.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189126.sdf

Formula	C₅₃H₆₁ClN₈O₅S
MW	957.63
InChIKey	UOTPJXAROHNZGU-JUPAZBPPNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	129
Number_Heavy_Atoms	68
Number_Rings	8
Number_Bonds	136
Rotat_Bonds	19
Unbranched_Chain	7
Chiral_Centers	1
ONatoms	13
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	13
Lipinski_Violations	3
XLogP3	0
XLogP	10
logP	9.9883
PSA	184.07
MR	276.775
ABS	0.17
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-91.1495
PM7_Total_Energy_ev	-10742.64514
PM7_Electronic_Energy_ev	-157472.97081
PM7_Dipole_Debye	9.17065
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.974
PM7_LUMO_Energy_ev	-1.446
PM7_COSMO_Area_square_ang	775.15
PM7_COSMO_Volue_cubic_ang	1207.18
PM7_Electron_Affinity_ev	1.446
PM7_Ionization_Energy_ev	7.974
PM7_Energy_Gap_ev	6.528
PM7_Global_Hardness_ev	3.264
PM7_Global_Softness_ev	0.30637254901960786
PM7_Chemical_Potential_ev	-4.71
PM7_Electronigativity_ev	4.71
PM7_Back_Donation_Energy_ev	-0.816
PM7_Electrophilicity_ev	3.3982996323529413
OPENEYE_Name	5-[4-[5-[[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]pentoxy]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)OCCCCCNC(=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)OCCCCCNC(=O)C[C@@H]1N=C(c2ccc(cc2)Cl)c2c(n3c1nnc3C)sc(c2C)C)C1CCOCC1
InChI	1/C53H61ClN8O5S/c1-8-61(41-20-24-66-25-21-41)46-28-39(27-43(34(46)5)51(64)56-30-44-31(2)26-32(3)57-52(44)65)37-14-18-42(19-15-37)67-23-11-9-10-22-55-47(63)29-45-50-60-59-36(7)62(50)53-48(33(4)35(6)68-53)49(58-45)38-12-16-40(54)17-13-38/h12-19,26-28,41,45H,8-11,20-25,29-30H2,1-7H3,(H,55,63)(H,56,64)(H,57,65)/f/h55-57H
InChI_3D	1S/C53H61ClN8O5S/c1-8-61(41-20-24-66-25-21-41)46-28-39(27-43(34(46)5)51(64)56-30-44-31(2)26-32(3)57-52(44)65)37-14-18-42(19-15-37)67-23-11-9-10-22-55-47(63)29-45-50-60-59-36(7)62(50)53-48(33(4)35(6)68-53)49(58-45)38-12-16-40(54)17-13-38/h12-19,26-28,41,45H,8-11,20-25,29-30H2,1-7H3,(H,55,63)(H,56,64)(H,57,65)/t45-/m0/s1
AuxInfo	1/1/N:45,43,44,39,40,41,42,51,48,49,50,3,4,1,2,7,8,5,6,33,34,52,53,35,36,25,9,10,47,46,27,29,16,17,21,24,11,13,12,20,38,19,15,28,37,18,32,14,26,23,31,30,22,68,60,59,58,56,55,54,61,57,64,63,62,65,66,67/E:(12,13)(14,15)(16,17)(18,19)(20,21)(24,25)/F:m/E:m/rA:129cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNOOOOOSClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;;;s1d2;d9s10s11;s3d4;;s9;s14;d15;d10s17;s5d6;s7d8;d16;d14;;;;s13s14;s25;d27;d25;s28;s15;;;;s33;s34;s23;s33s34;s16;s17;s21;s24;s27;s29;;s28;s32s37;;s48;s48;s45;s49;s50;d23;d24s54;d26s37;s22s23s24;s29s30;s31s46;s32s52;s18s38s51;d30;d31;d32;s35s36;s19s53;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;s50;s50;s51;s51;s52;s52;s53;s53;s58;s59;s60;/rC:3.372,7.2227,0;2.8496,8.8772,0;-3.2111,.2728,0;-2.1358,1.6343,0;2.4134,6.9201,0;1.8911,8.5746,0;-4,.8958,0;-2.9247,2.2573,0;5.2774,7.8266,0;4.7574,9.482,0;3.5852,8.1998,0;4.5388,8.5008,0;-2.2831,.6452,0;-1.1263,-1.4261,0;6.2323,8.1235,0;-2.0725,-1.7898,0;6.4509,9.1046,0;5.7146,9.7888,0;1.6681,7.5945,0;-3.8608,1.8912,0;-2.019,-2.8023,0;-.4879,-2.2137,0;1.1461,-1.4195,0;1.0708,-3.0611,0;11.0869,6.0121,0;-.9097,-.4394,0;10.3484,6.6863,0;9.3935,6.3894,0;10.8683,5.0309,0;9.1748,5.4083,0;6.9679,7.446,0;1.348,1.5202,0;8.6005,11.2408,0;7.1391,12.176,0;9.1423,12.0875,0;7.6809,13.0227,0;.9159,-.4326,0;7.6016,11.2893,0;-2.9114,-1.2455,0;7.4058,9.4015,0;-2.7958,-3.4321,0;.7186,-3.997,0;10.5659,7.6624,0;11.6069,4.3567,0;4.459,12.1177,0;8.6579,7.0669,0;1.132,.5438,0;.0663,4.3643,0;-.1498,3.3879,0;.2823,5.3407,0;5.1955,11.4413,0;.8266,3.1718,0;.4984,6.3171,0;2.0965,-1.7773,0;2.0502,-2.7917,0;;.5121,-2.2129,0;9.9112,4.7241,0;7.9223,7.7443,0;.6105,2.1955,0;5.9321,10.7649,0;8.2199,5.1114,0;6.749,6.4703,0;2.3016,1.8212,0;8.6853,12.9827,0;.7145,7.2934,0;-1.0396,-3.064,0;-4.6456,2.511,0;3.7412,6.8856,0;2.9584,9.3653,0;-3.2826,-.2221,0;-1.671,1.8185,0;2.3068,6.4316,0;1.5233,8.9133,0;-4.464,.7095,0;-2.8511,2.7519,0;5.1686,7.3385,0;4.3882,9.8191,0;11.5637,6.1626,0;8.4903,10.7531,0;9.0619,11.0481,0;6.7708,12.5142,0;6.7424,11.8716,0;9.5096,11.7482,0;9.5408,12.3895,0;7.7882,13.511,0;7.219,13.214,0;1.4159,-.4298,0;7.6654,10.7934,0;-3.1835,-1.665,0;-2.6393,-.8261,0;-3.3309,-.9734,0;7.2574,9.8789,0;7.5543,8.924,0;7.8833,9.5499,0;-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;10.0779,7.7712,0;11.0539,7.5537,0;10.6746,8.1504,0;11.944,4.726,0;11.2698,3.9875,0;11.9761,4.0196,0;4.7972,12.4859,0;4.1208,11.7494,0;4.0907,12.4559,0;8.3192,6.6991,0;8.9966,7.4347,0;.6438,.6518,0;1.6202,.4357,0;-.4219,4.4723,0;.5545,4.2563,0;-.2578,2.8997,0;-.638,3.496,0;-.2058,5.4487,0;.7705,5.2326,0;4.8573,11.073,0;5.5337,11.8096,0;1.3148,3.0638,0;.9346,3.66,0;.0102,6.4251,0;.9866,6.209,0;9.8024,4.236,0;8.0318,8.2322,0;.1337,2.0449,0;
Duplicates	CHEMBL5189126
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189126.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189126.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189126.sdf