CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL108583 (9200)

Formula C₃₂H₃₁ClN₂O₂

MW 511.06

InChIKey ITEAKNABBZPAFB-ACIDLTHQNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 68

Number_Heavy_Atoms 37

Number_Rings 6

Number_Bonds 73

Rotat_Bonds 4

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 7.54

logP 8.0055

PSA 55.12

MR 150.649

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -24.58505

PM7_Total_Energy_ev -5579.22722

PM7_Electronic_Energy_ev -55748.97715

PM7_Dipole_Debye 4.69137

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.429

PM7_LUMO_Energy_ev -1.155

PM7_COSMO_Area_square_ang 487.6

PM7_COSMO_Volue_cubic_ang 617.42

PM7_Electron_Affinity_ev 1.155

PM7_Ionization_Energy_ev 8.429

PM7_Energy_Gap_ev 7.274

PM7_Global_Hardness_ev 3.637

PM7_Global_Softness_ev 0.27495188342040144

PM7_Chemical_Potential_ev -4.792

PM7_Electronigativity_ev 4.792

PM7_Back_Donation_Energy_ev -0.90925

PM7_Electrophilicity_ev 3.1568963431399504

OPENEYE_Name 4-[1-(4-chloro-3-pyridyl)-7,7,10,10-tetramethyl-4,5,8,9-tetrahydronaphtho[2,3-g]indol-3-yl]benzoic acid

SMILES c1cc(ccc1c2cn(c-3c2CCc4c3cc5c(c4)C(CCC5(C)C)(C)C)c6cnccc6Cl)C(=O)O

Canonical_SMILES Clc1ccncc1n1cc(c2c1c1cc3c(cc1CC2)C(C)(C)CCC3(C)C)c1ccc(cc1)C(=O)O

InChI 1/C32H31ClN2O2/c1-31(2)12-13-32(3,4)26-16-23-21(15-25(26)31)9-10-22-24(19-5-7-20(8-6-19)30(36)37)18-35(29(22)23)28-17-34-14-11-27(28)33/h5-8,11,14-18H,9-10,12-13H2,1-4H3,(H,36,37)/f/h36H

InChI_3D 1S/C32H31ClN2O2/c1-31(2)12-13-32(3,4)26-16-23-21(15-25(26)31)9-10-22-24(19-5-7-20(8-6-19)30(36)37)18-35(29(22)23)28-17-34-14-11-27(28)33/h5-8,11,14-18H,9-10,12-13H2,1-4H3,(H,36,37)

AuxInfo 1/1/N:31,32,29,30,1,2,3,4,23,24,5,26,25,8,7,6,9,10,11,14,16,18,12,13,17,15,20,19,21,22,28,27,37,33,34,35,36/E:(1,2)(3,4)(5,6)(7,8)(36,37)/F:31,32,29,30,1,2,3,4,23,24,5,26,25,8,7,6,9,10,11,14,16,18,12,13,17,15,20,19,21,22,28,27,37,33,34,36,35/E:(1,2)(3,4)(5,6)(7,8)/rA:68nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;;d5;;;s1d2;d6;d10s11;s3d4;s6;d7s12;s7d15;s13;s9;s5d19;s12d18;s14;s16;s18s23;;s25;s15s25;s17s26;s27;s27;s28;s28;s8d9;s10s19s21;d22;s22;s20;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s23;s23;s24;s24;s25;s25;s26;s26;s29;s29;s29;s30;s30;s30;s31;s31;s31;s32;s32;s32;s36;/rC:8.4728,1.1274,0;7.6053,-.3752,0;9.3433,.6248,0;8.4758,-.8778,0;2.6535,5.4211,0;2.6126,1.5041,0;2.6045,-.5048,0;1.6826,5.1607,0;2.1321,3.4849,0;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;3.4722,-.0076,0;1.7377,-.0031,0;5.2177,.9946,0;3.103,3.7454,0;3.3588,4.7122,0;4.3461,1.5014,0;10.2153,-.8803,0;4.3494,-.5121,0;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;1.417,4.1913,0;4.3426,2.5101,0;10.2153,-1.8803,0;11.0813,-.3802,0;4.3246,4.9713,0;8.472,1.6274,0;7.1719,-.6246,0;9.7756,.8761,0;8.4744,-1.3777,0;2.7835,5.904,0;2.6143,2.0041,0;2.6034,-1.0048,0;1.33,5.5152,0;2.0043,3.0016,0;6.4462,2.8637,0;4.6716,-.8944,0;4.0287,-.8957,0;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;1.1269,-1.5899,0;1.894,-.9483,0;1.8312,-1.6527,0;.1254,-2.1632,0;-.64,-1.5197,0;-.5791,-2.2242,0;11.5143,-.6302,0;

Duplicates CHEMBL108583

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108583.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108583.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108583.sdf

Formula	C₃₂H₃₁ClN₂O₂
MW	511.06
InChIKey	ITEAKNABBZPAFB-ACIDLTHQNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	68
Number_Heavy_Atoms	37
Number_Rings	6
Number_Bonds	73
Rotat_Bonds	4
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	7.54
logP	8.0055
PSA	55.12
MR	150.649
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-24.58505
PM7_Total_Energy_ev	-5579.22722
PM7_Electronic_Energy_ev	-55748.97715
PM7_Dipole_Debye	4.69137
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.429
PM7_LUMO_Energy_ev	-1.155
PM7_COSMO_Area_square_ang	487.6
PM7_COSMO_Volue_cubic_ang	617.42
PM7_Electron_Affinity_ev	1.155
PM7_Ionization_Energy_ev	8.429
PM7_Energy_Gap_ev	7.274
PM7_Global_Hardness_ev	3.637
PM7_Global_Softness_ev	0.27495188342040144
PM7_Chemical_Potential_ev	-4.792
PM7_Electronigativity_ev	4.792
PM7_Back_Donation_Energy_ev	-0.90925
PM7_Electrophilicity_ev	3.1568963431399504
OPENEYE_Name	4-[1-(4-chloro-3-pyridyl)-7,7,10,10-tetramethyl-4,5,8,9-tetrahydronaphtho[2,3-g]indol-3-yl]benzoic acid
SMILES	c1cc(ccc1c2cn(c-3c2CCc4c3cc5c(c4)C(CCC5(C)C)(C)C)c6cnccc6Cl)C(=O)O
Canonical_SMILES	Clc1ccncc1n1cc(c2c1c1cc3c(cc1CC2)C(C)(C)CCC3(C)C)c1ccc(cc1)C(=O)O
InChI	1/C32H31ClN2O2/c1-31(2)12-13-32(3,4)26-16-23-21(15-25(26)31)9-10-22-24(19-5-7-20(8-6-19)30(36)37)18-35(29(22)23)28-17-34-14-11-27(28)33/h5-8,11,14-18H,9-10,12-13H2,1-4H3,(H,36,37)/f/h36H
InChI_3D	1S/C32H31ClN2O2/c1-31(2)12-13-32(3,4)26-16-23-21(15-25(26)31)9-10-22-24(19-5-7-20(8-6-19)30(36)37)18-35(29(22)23)28-17-34-14-11-27(28)33/h5-8,11,14-18H,9-10,12-13H2,1-4H3,(H,36,37)
AuxInfo	1/1/N:31,32,29,30,1,2,3,4,23,24,5,26,25,8,7,6,9,10,11,14,16,18,12,13,17,15,20,19,21,22,28,27,37,33,34,35,36/E:(1,2)(3,4)(5,6)(7,8)(36,37)/F:31,32,29,30,1,2,3,4,23,24,5,26,25,8,7,6,9,10,11,14,16,18,12,13,17,15,20,19,21,22,28,27,37,33,34,36,35/E:(1,2)(3,4)(5,6)(7,8)/rA:68nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;;d5;;;s1d2;d6;d10s11;s3d4;s6;d7s12;s7d15;s13;s9;s5d19;s12d18;s14;s16;s18s23;;s25;s15s25;s17s26;s27;s27;s28;s28;s8d9;s10s19s21;d22;s22;s20;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s23;s23;s24;s24;s25;s25;s26;s26;s29;s29;s29;s30;s30;s30;s31;s31;s31;s32;s32;s32;s36;/rC:8.4728,1.1274,0;7.6053,-.3752,0;9.3433,.6248,0;8.4758,-.8778,0;2.6535,5.4211,0;2.6126,1.5041,0;2.6045,-.5048,0;1.6826,5.1607,0;2.1321,3.4849,0;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;3.4722,-.0076,0;1.7377,-.0031,0;5.2177,.9946,0;3.103,3.7454,0;3.3588,4.7122,0;4.3461,1.5014,0;10.2153,-.8803,0;4.3494,-.5121,0;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;1.417,4.1913,0;4.3426,2.5101,0;10.2153,-1.8803,0;11.0813,-.3802,0;4.3246,4.9713,0;8.472,1.6274,0;7.1719,-.6246,0;9.7756,.8761,0;8.4744,-1.3777,0;2.7835,5.904,0;2.6143,2.0041,0;2.6034,-1.0048,0;1.33,5.5152,0;2.0043,3.0016,0;6.4462,2.8637,0;4.6716,-.8944,0;4.0287,-.8957,0;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;1.1269,-1.5899,0;1.894,-.9483,0;1.8312,-1.6527,0;.1254,-2.1632,0;-.64,-1.5197,0;-.5791,-2.2242,0;11.5143,-.6302,0;
Duplicates	CHEMBL108583
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108583.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108583.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108583.sdf