CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5189011 (2531041)

Formula C₅₀H₅₅ClN₈O₅S

MW 915.55

InChIKey KAIWKTWZDNHUSW-KEZXQFGHNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 120

Number_Heavy_Atoms 65

Number_Rings 8

Number_Bonds 127

Rotat_Bonds 16

Unbranched_Chain 4

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 8.52

logP 8.818

PSA 184.07

MR 262.354

ABS 0.17

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -73.86291

PM7_Total_Energy_ev -10292.95048

PM7_Electronic_Energy_ev -142454.33263

PM7_Dipole_Debye 10.71058

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.919

PM7_LUMO_Energy_ev -1.345

PM7_COSMO_Area_square_ang 772.28

PM7_COSMO_Volue_cubic_ang 1112.84

PM7_Electron_Affinity_ev 1.345

PM7_Ionization_Energy_ev 7.919

PM7_Energy_Gap_ev 6.574

PM7_Global_Hardness_ev 3.287

PM7_Global_Softness_ev 0.304228780042592

PM7_Chemical_Potential_ev -4.632

PM7_Electronigativity_ev 4.632

PM7_Back_Donation_Energy_ev -0.82175

PM7_Electrophilicity_ev 3.263678734408275

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

InChI 1/C50H55ClN8O5S/c1-8-58(38-17-20-63-21-18-38)43-25-36(24-40(31(43)5)48(61)53-27-41-28(2)23-29(3)54-49(41)62)34-11-15-39(16-12-34)64-22-19-52-44(60)26-42-47-57-56-33(7)59(47)50-45(30(4)32(6)65-50)46(55-42)35-9-13-37(51)14-10-35/h9-16,23-25,38,42H,8,17-22,26-27H2,1-7H3,(H,52,60)(H,53,61)(H,54,62)/f/h52-54H

InChI_3D 1S/C50H55ClN8O5S/c1-8-58(38-17-20-63-21-18-38)43-25-36(24-40(31(43)5)48(61)53-27-41-28(2)23-29(3)54-49(41)62)34-11-15-39(16-12-34)64-22-19-52-44(60)26-42-47-57-56-33(7)59(47)50-45(30(4)32(6)65-50)46(55-42)35-9-13-37(51)14-10-35/h9-16,23-25,38,42H,8,17-22,26-27H2,1-7H3,(H,52,60)(H,53,61)(H,54,62)/t42-/m0/s1

AuxInfo 1/1/N:45,43,44,39,40,41,42,48,3,4,1,2,7,8,5,6,33,34,49,35,36,50,25,9,10,47,46,27,29,16,17,21,24,11,13,12,20,38,19,15,28,37,18,32,14,26,23,31,30,22,65,57,56,55,53,52,51,58,54,61,60,59,62,63,64/E:(9,10)(11,12)(13,14)(15,16)(17,18)(20,21)/F:m/E:m/rA:120cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNOOOOOSClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s45;;s49;d23;d24s51;d26s37;s22s23s24;s29s30;s31s46;s32s49;s18s38s48;d30;d31;d32;s35s36;s19s50;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;s55;s56;s57;/rC:.6727,6.5398,0;1.8444,7.8194,0;-3.2111,.2728,0;-2.1358,1.6343,0;1.4141,5.861,0;2.5858,7.1406,0;-4,.8958,0;-2.9247,2.2573,0;.3688,9.1676,0;-.8049,7.8897,0;.8916,7.5156,0;.1541,8.1909,0;-2.2831,.6452,0;-1.1263,-1.4261,0;-.3658,9.8462,0;-2.0725,-1.7898,0;-1.3248,9.5449,0;-1.5492,8.5652,0;2.3744,6.158,0;-3.8608,1.8912,0;-2.019,-2.8023,0;-.4879,-2.2137,0;1.1461,-1.4195,0;1.0708,-3.0611,0;2.4226,14.3462,0;-.9097,-.4394,0;2.1994,13.3714,0;1.2453,13.0717,0;1.6842,15.0283,0;.5069,13.7538,0;-.1469,10.8219,0;1.5101,2.2524,0;-3.4661,5.3415,0;-4.5222,6.7181,0;-4.2636,4.7296,0;-5.3197,6.1062,0;.9159,-.4326,0;-3.5994,6.3326,0;-2.9114,-1.2455,0;-2.0594,10.2235,0;-2.7958,-3.4321,0;.7186,-3.997,0;2.934,12.6929,0;1.9074,16.003,0;-4.6919,9.3935,0;1.0264,12.096,0;1.294,1.2761,0;-3.9554,8.7171,0;2.6798,3.5299,0;2.8958,4.5063,0;2.0965,-1.7773,0;2.0502,-2.7917,0;;.5121,-2.2129,0;.7226,14.7355,0;.8075,11.1202,0;2.4637,2.5535,0;-3.2188,8.0407,0;-.4471,13.454,0;-.8825,11.4994,0;.7726,2.9278,0;-5.1945,5.1089,0;3.1119,5.4826,0;-1.0396,-3.064,0;-4.6456,2.511,0;.1957,6.39,0;1.9517,8.3078,0;-3.2826,-.2221,0;-1.671,1.8185,0;1.3046,5.3731,0;3.0621,7.2926,0;-4.464,.7095,0;-2.8511,2.7519,0;.8458,9.3175,0;-.9122,7.4013,0;2.9002,14.494,0;-2.9895,5.4927,0;-3.2348,4.8982,0;-4.8904,7.0563,0;-4.2527,7.1392,0;-3.8944,4.3925,0;-4.5307,4.3069,0;-5.7972,5.9578,0;-5.5497,6.5502,0;1.4159,-.4298,0;-3.0999,6.3112,0;-3.1835,-1.665,0;-2.6393,-.8261,0;-3.3309,-.9734,0;-2.3987,9.8562,0;-1.7201,10.5908,0;-2.4267,10.5628,0;-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;2.5947,12.3256,0;3.2733,13.0602,0;3.3013,12.3536,0;2.3947,15.8914,0;1.42,16.1146,0;2.019,16.4904,0;-4.3537,9.7617,0;-5.0301,9.0252,0;-5.0602,9.7317,0;.5386,12.2054,0;1.5143,11.9865,0;1.7822,1.168,0;.8058,1.3841,0;-3.6172,9.0854,0;-4.2935,8.3488,0;2.1916,3.6379,0;3.168,3.4218,0;2.4076,4.6143,0;3.384,4.3982,0;.3553,15.0747,0;1.1753,10.7815,0;2.8325,2.2159,0;

Duplicates CHEMBL5189011

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189011.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189011.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189011.sdf

Formula	C₅₀H₅₅ClN₈O₅S
MW	915.55
InChIKey	KAIWKTWZDNHUSW-KEZXQFGHNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	120
Number_Heavy_Atoms	65
Number_Rings	8
Number_Bonds	127
Rotat_Bonds	16
Unbranched_Chain	4
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	8.52
logP	8.818
PSA	184.07
MR	262.354
ABS	0.17
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-73.86291
PM7_Total_Energy_ev	-10292.95048
PM7_Electronic_Energy_ev	-142454.33263
PM7_Dipole_Debye	10.71058
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.919
PM7_LUMO_Energy_ev	-1.345
PM7_COSMO_Area_square_ang	772.28
PM7_COSMO_Volue_cubic_ang	1112.84
PM7_Electron_Affinity_ev	1.345
PM7_Ionization_Energy_ev	7.919
PM7_Energy_Gap_ev	6.574
PM7_Global_Hardness_ev	3.287
PM7_Global_Softness_ev	0.304228780042592
PM7_Chemical_Potential_ev	-4.632
PM7_Electronigativity_ev	4.632
PM7_Back_Donation_Energy_ev	-0.82175
PM7_Electrophilicity_ev	3.263678734408275
OPENEYE_Name	5-[4-[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]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)OCCNC(=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)OCCNC(=O)C[C@@H]1N=C(c2ccc(cc2)Cl)c2c(n3c1nnc3C)sc(c2C)C)C1CCOCC1
InChI	1/C50H55ClN8O5S/c1-8-58(38-17-20-63-21-18-38)43-25-36(24-40(31(43)5)48(61)53-27-41-28(2)23-29(3)54-49(41)62)34-11-15-39(16-12-34)64-22-19-52-44(60)26-42-47-57-56-33(7)59(47)50-45(30(4)32(6)65-50)46(55-42)35-9-13-37(51)14-10-35/h9-16,23-25,38,42H,8,17-22,26-27H2,1-7H3,(H,52,60)(H,53,61)(H,54,62)/f/h52-54H
InChI_3D	1S/C50H55ClN8O5S/c1-8-58(38-17-20-63-21-18-38)43-25-36(24-40(31(43)5)48(61)53-27-41-28(2)23-29(3)54-49(41)62)34-11-15-39(16-12-34)64-22-19-52-44(60)26-42-47-57-56-33(7)59(47)50-45(30(4)32(6)65-50)46(55-42)35-9-13-37(51)14-10-35/h9-16,23-25,38,42H,8,17-22,26-27H2,1-7H3,(H,52,60)(H,53,61)(H,54,62)/t42-/m0/s1
AuxInfo	1/1/N:45,43,44,39,40,41,42,48,3,4,1,2,7,8,5,6,33,34,49,35,36,50,25,9,10,47,46,27,29,16,17,21,24,11,13,12,20,38,19,15,28,37,18,32,14,26,23,31,30,22,65,57,56,55,53,52,51,58,54,61,60,59,62,63,64/E:(9,10)(11,12)(13,14)(15,16)(17,18)(20,21)/F:m/E:m/rA:120cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNOOOOOSClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s45;;s49;d23;d24s51;d26s37;s22s23s24;s29s30;s31s46;s32s49;s18s38s48;d30;d31;d32;s35s36;s19s50;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;s55;s56;s57;/rC:.6727,6.5398,0;1.8444,7.8194,0;-3.2111,.2728,0;-2.1358,1.6343,0;1.4141,5.861,0;2.5858,7.1406,0;-4,.8958,0;-2.9247,2.2573,0;.3688,9.1676,0;-.8049,7.8897,0;.8916,7.5156,0;.1541,8.1909,0;-2.2831,.6452,0;-1.1263,-1.4261,0;-.3658,9.8462,0;-2.0725,-1.7898,0;-1.3248,9.5449,0;-1.5492,8.5652,0;2.3744,6.158,0;-3.8608,1.8912,0;-2.019,-2.8023,0;-.4879,-2.2137,0;1.1461,-1.4195,0;1.0708,-3.0611,0;2.4226,14.3462,0;-.9097,-.4394,0;2.1994,13.3714,0;1.2453,13.0717,0;1.6842,15.0283,0;.5069,13.7538,0;-.1469,10.8219,0;1.5101,2.2524,0;-3.4661,5.3415,0;-4.5222,6.7181,0;-4.2636,4.7296,0;-5.3197,6.1062,0;.9159,-.4326,0;-3.5994,6.3326,0;-2.9114,-1.2455,0;-2.0594,10.2235,0;-2.7958,-3.4321,0;.7186,-3.997,0;2.934,12.6929,0;1.9074,16.003,0;-4.6919,9.3935,0;1.0264,12.096,0;1.294,1.2761,0;-3.9554,8.7171,0;2.6798,3.5299,0;2.8958,4.5063,0;2.0965,-1.7773,0;2.0502,-2.7917,0;;.5121,-2.2129,0;.7226,14.7355,0;.8075,11.1202,0;2.4637,2.5535,0;-3.2188,8.0407,0;-.4471,13.454,0;-.8825,11.4994,0;.7726,2.9278,0;-5.1945,5.1089,0;3.1119,5.4826,0;-1.0396,-3.064,0;-4.6456,2.511,0;.1957,6.39,0;1.9517,8.3078,0;-3.2826,-.2221,0;-1.671,1.8185,0;1.3046,5.3731,0;3.0621,7.2926,0;-4.464,.7095,0;-2.8511,2.7519,0;.8458,9.3175,0;-.9122,7.4013,0;2.9002,14.494,0;-2.9895,5.4927,0;-3.2348,4.8982,0;-4.8904,7.0563,0;-4.2527,7.1392,0;-3.8944,4.3925,0;-4.5307,4.3069,0;-5.7972,5.9578,0;-5.5497,6.5502,0;1.4159,-.4298,0;-3.0999,6.3112,0;-3.1835,-1.665,0;-2.6393,-.8261,0;-3.3309,-.9734,0;-2.3987,9.8562,0;-1.7201,10.5908,0;-2.4267,10.5628,0;-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;2.5947,12.3256,0;3.2733,13.0602,0;3.3013,12.3536,0;2.3947,15.8914,0;1.42,16.1146,0;2.019,16.4904,0;-4.3537,9.7617,0;-5.0301,9.0252,0;-5.0602,9.7317,0;.5386,12.2054,0;1.5143,11.9865,0;1.7822,1.168,0;.8058,1.3841,0;-3.6172,9.0854,0;-4.2935,8.3488,0;2.1916,3.6379,0;3.168,3.4218,0;2.4076,4.6143,0;3.384,4.3982,0;.3553,15.0747,0;1.1753,10.7815,0;2.8325,2.2159,0;
Duplicates	CHEMBL5189011
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189011.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189011.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189011.sdf