CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL110113 (10905)

Formula C₃₂H₃₂N₂O₂S

MW 508.68

InChIKey WRPLKEXVNOBMIN-CSKMVECVNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 69

Number_Heavy_Atoms 37

Number_Rings 6

Number_Bonds 74

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 2

XLogP3 0

XLogP 7.02

logP 7.9183

PSA 80.42

MR 151.999

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -11.99996

PM7_Total_Energy_ev -5502.6061

PM7_Electronic_Energy_ev -54825.99601

PM7_Dipole_Debye 6.49514

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.196

PM7_LUMO_Energy_ev -0.612

PM7_COSMO_Area_square_ang 502.44

PM7_COSMO_Volue_cubic_ang 624

PM7_Electron_Affinity_ev 0.612

PM7_Ionization_Energy_ev 8.196

PM7_Energy_Gap_ev 7.584

PM7_Global_Hardness_ev 3.792

PM7_Global_Softness_ev 0.26371308016877637

PM7_Chemical_Potential_ev -4.404

PM7_Electronigativity_ev 4.404

PM7_Back_Donation_Energy_ev -0.948

PM7_Electrophilicity_ev 2.557386075949367

OPENEYE_Name 4-[4,4,7,7-tetramethyl-12-(3-pyridylmethyl)-17-thia-12-azatetracyclo[8.7.0.0^{3,8}.0^{11,15}]heptadeca-1,3(8),9,11(15),13-pentaen-14-yl]benzoic acid

SMILES c1cc(cnc1)Cn2cc(c3c2-c4cc5c(cc4SC3)C(CCC5(C)C)(C)C)c6ccc(cc6)C(=O)O

Canonical_SMILES OC(=O)c1ccc(cc1)c1cn(c2c1CSc1c2cc2c(c1)C(C)(C)CCC2(C)C)Cc1cccnc1

InChI 1/C32H32N2O2S/c1-31(2)11-12-32(3,4)27-15-28-23(14-26(27)31)29-25(19-37-28)24(21-7-9-22(10-8-21)30(35)36)18-34(29)17-20-6-5-13-33-16-20/h5-10,13-16,18H,11-12,17,19H2,1-4H3,(H,35,36)/f/h35H

InChI_3D 1S/C32H32N2O2S/c1-31(2)11-12-32(3,4)27-15-28-23(14-26(27)31)29-25(19-37-28)24(21-7-9-22(10-8-21)30(35)36)18-34(29)17-20-6-5-13-33-16-20/h5-10,13-16,18H,11-12,17,19H2,1-4H3,(H,35,36)

AuxInfo 1/1/N:28,29,30,31,1,6,2,3,4,5,24,25,9,7,8,10,32,11,23,19,12,15,13,14,18,16,17,20,21,22,26,27,33,34,35,36,37/E:(1,2)(3,4)(7,8)(9,10)(35,36)/F:28,29,30,31,1,6,2,3,4,5,24,25,9,7,8,10,32,11,23,19,12,15,13,14,18,16,17,20,21,22,26,27,33,34,36,35,37/E:(1,2)(3,4)(7,8)(9,10)/rA:69nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d2;s3;d1;;;s1;;;s2d3;d7;d11s12;s4d5;s7;s8d16;s14;s6d10;d8s13;s13d18;s15;s18;;s24;s16s24;s17s25;s26;s26;s27;s27;s19;d9s10;s11s21s32;d22;s22;s20s23;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s23;s23;s24;s24;s25;s25;s28;s28;s28;s29;s29;s29;s30;s30;s30;s31;s31;s31;s32;s32;s36;/rC:4.2526,6.131,0;8.4728,1.1274,0;7.6053,-.3752,0;9.3433,.6248,0;8.4758,-.8778,0;3.5498,5.4196,0;2.6126,1.5041,0;2.6045,-.5048,0;5.2244,5.874,0;4.7807,4.1967,0;6.0926,2.5101,0;7.6082,.6248,0;3.4788,.9979,0;6.0926,1.4998,0;9.3493,-.3803,0;1.7435,1.0042,0;1.7377,-.0031,0;5.2177,.9946,0;3.8089,4.4537,0;3.4722,-.0076,0;4.3461,1.5014,0;10.2153,-.8803,0;5.2178,-.008,0;.0009,1.0112,0;;.8753,1.5107,0;.8689,-.502,0;-.2434,2.8564,0;1.5216,2.2738,0;1.5104,-1.2691,0;-.2573,-1.8415,0;3.103,3.7454,0;5.4933,4.9055,0;4.3426,2.5101,0;10.2153,-1.8803,0;11.0813,-.3802,0;4.3494,-.5121,0;4.121,6.6134,0;8.472,1.6274,0;7.1719,-.6246,0;9.7756,.8761,0;8.4744,-1.3777,0;3.0664,5.5475,0;2.6143,2.0041,0;2.6034,-1.0048,0;5.5758,6.2297,0;4.9102,3.7137,0;6.4462,2.8637,0;5.7101,.0792,0;5.3896,-.4776,0;-.4917,.9254,0;-.1685,1.4816,0;-.1712,-.4698,0;-.4923,.0872,0;-.6279,2.5368,0;.141,3.176,0;-.5631,3.2409,0;1.14,2.5969,0;1.9031,1.9507,0;1.8447,2.6554,0;1.894,-.9483,0;1.1269,-1.5899,0;1.8312,-1.6527,0;.1254,-2.1632,0;-.64,-1.5197,0;-.5791,-2.2242,0;2.7501,3.3912,0;2.7489,4.0983,0;11.5143,-.6302,0;

Duplicates CHEMBL110113

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110113.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110113.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110113.sdf

Formula	C₃₂H₃₂N₂O₂S
MW	508.68
InChIKey	WRPLKEXVNOBMIN-CSKMVECVNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	69
Number_Heavy_Atoms	37
Number_Rings	6
Number_Bonds	74
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	2
XLogP3	0
XLogP	7.02
logP	7.9183
PSA	80.42
MR	151.999
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-11.99996
PM7_Total_Energy_ev	-5502.6061
PM7_Electronic_Energy_ev	-54825.99601
PM7_Dipole_Debye	6.49514
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.196
PM7_LUMO_Energy_ev	-0.612
PM7_COSMO_Area_square_ang	502.44
PM7_COSMO_Volue_cubic_ang	624
PM7_Electron_Affinity_ev	0.612
PM7_Ionization_Energy_ev	8.196
PM7_Energy_Gap_ev	7.584
PM7_Global_Hardness_ev	3.792
PM7_Global_Softness_ev	0.26371308016877637
PM7_Chemical_Potential_ev	-4.404
PM7_Electronigativity_ev	4.404
PM7_Back_Donation_Energy_ev	-0.948
PM7_Electrophilicity_ev	2.557386075949367
OPENEYE_Name	4-[4,4,7,7-tetramethyl-12-(3-pyridylmethyl)-17-thia-12-azatetracyclo[8.7.0.0^{3,8}.0^{11,15}]heptadeca-1,3(8),9,11(15),13-pentaen-14-yl]benzoic acid
SMILES	c1cc(cnc1)Cn2cc(c3c2-c4cc5c(cc4SC3)C(CCC5(C)C)(C)C)c6ccc(cc6)C(=O)O
Canonical_SMILES	OC(=O)c1ccc(cc1)c1cn(c2c1CSc1c2cc2c(c1)C(C)(C)CCC2(C)C)Cc1cccnc1
InChI	1/C32H32N2O2S/c1-31(2)11-12-32(3,4)27-15-28-23(14-26(27)31)29-25(19-37-28)24(21-7-9-22(10-8-21)30(35)36)18-34(29)17-20-6-5-13-33-16-20/h5-10,13-16,18H,11-12,17,19H2,1-4H3,(H,35,36)/f/h35H
InChI_3D	1S/C32H32N2O2S/c1-31(2)11-12-32(3,4)27-15-28-23(14-26(27)31)29-25(19-37-28)24(21-7-9-22(10-8-21)30(35)36)18-34(29)17-20-6-5-13-33-16-20/h5-10,13-16,18H,11-12,17,19H2,1-4H3,(H,35,36)
AuxInfo	1/1/N:28,29,30,31,1,6,2,3,4,5,24,25,9,7,8,10,32,11,23,19,12,15,13,14,18,16,17,20,21,22,26,27,33,34,35,36,37/E:(1,2)(3,4)(7,8)(9,10)(35,36)/F:28,29,30,31,1,6,2,3,4,5,24,25,9,7,8,10,32,11,23,19,12,15,13,14,18,16,17,20,21,22,26,27,33,34,36,35,37/E:(1,2)(3,4)(7,8)(9,10)/rA:69nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d2;s3;d1;;;s1;;;s2d3;d7;d11s12;s4d5;s7;s8d16;s14;s6d10;d8s13;s13d18;s15;s18;;s24;s16s24;s17s25;s26;s26;s27;s27;s19;d9s10;s11s21s32;d22;s22;s20s23;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s23;s23;s24;s24;s25;s25;s28;s28;s28;s29;s29;s29;s30;s30;s30;s31;s31;s31;s32;s32;s36;/rC:4.2526,6.131,0;8.4728,1.1274,0;7.6053,-.3752,0;9.3433,.6248,0;8.4758,-.8778,0;3.5498,5.4196,0;2.6126,1.5041,0;2.6045,-.5048,0;5.2244,5.874,0;4.7807,4.1967,0;6.0926,2.5101,0;7.6082,.6248,0;3.4788,.9979,0;6.0926,1.4998,0;9.3493,-.3803,0;1.7435,1.0042,0;1.7377,-.0031,0;5.2177,.9946,0;3.8089,4.4537,0;3.4722,-.0076,0;4.3461,1.5014,0;10.2153,-.8803,0;5.2178,-.008,0;.0009,1.0112,0;;.8753,1.5107,0;.8689,-.502,0;-.2434,2.8564,0;1.5216,2.2738,0;1.5104,-1.2691,0;-.2573,-1.8415,0;3.103,3.7454,0;5.4933,4.9055,0;4.3426,2.5101,0;10.2153,-1.8803,0;11.0813,-.3802,0;4.3494,-.5121,0;4.121,6.6134,0;8.472,1.6274,0;7.1719,-.6246,0;9.7756,.8761,0;8.4744,-1.3777,0;3.0664,5.5475,0;2.6143,2.0041,0;2.6034,-1.0048,0;5.5758,6.2297,0;4.9102,3.7137,0;6.4462,2.8637,0;5.7101,.0792,0;5.3896,-.4776,0;-.4917,.9254,0;-.1685,1.4816,0;-.1712,-.4698,0;-.4923,.0872,0;-.6279,2.5368,0;.141,3.176,0;-.5631,3.2409,0;1.14,2.5969,0;1.9031,1.9507,0;1.8447,2.6554,0;1.894,-.9483,0;1.1269,-1.5899,0;1.8312,-1.6527,0;.1254,-2.1632,0;-.64,-1.5197,0;-.5791,-2.2242,0;2.7501,3.3912,0;2.7489,4.0983,0;11.5143,-.6302,0;
Duplicates	CHEMBL110113
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110113.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110113.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110113.sdf