CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL110294 (11124)

Formula C₃₀H₂₈N₂O₂S

MW 480.62

InChIKey DMTSFOMFLWHJNE-NSJMMFDCNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 63

Number_Heavy_Atoms 35

Number_Rings 6

Number_Bonds 68

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 1

XLogP3 0

XLogP 5.7

logP 6.8356

PSA 80.42

MR 142.502

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -0.66641

PM7_Total_Energy_ev -5202.70228

PM7_Electronic_Energy_ev -49126.70986

PM7_Dipole_Debye 6.87493

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.164

PM7_LUMO_Energy_ev -0.563

PM7_COSMO_Area_square_ang 472.12

PM7_COSMO_Volue_cubic_ang 575.76

PM7_Electron_Affinity_ev 0.563

PM7_Ionization_Energy_ev 8.164

PM7_Energy_Gap_ev 7.601

PM7_Global_Hardness_ev 3.8005

PM7_Global_Softness_ev 0.26312327325351925

PM7_Chemical_Potential_ev -4.3635

PM7_Electronigativity_ev 4.3635

PM7_Back_Donation_Energy_ev -0.950125

PM7_Electrophilicity_ev 2.5049509603999476

OPENEYE_Name 4-[7,7-dimethyl-1-(3-pyridylmethyl)-4,5,8,9-tetrahydrothiochromeno[6,7-g]indol-3-yl]benzoic acid

SMILES c1cc(cnc1)Cn2cc(c3c2-c4cc5c(cc4CC3)C(CCS5)(C)C)c6ccc(cc6)C(=O)O

Canonical_SMILES OC(=O)c1ccc(cc1)c1cn(c2c1CCc1c2cc2c(c1)C(C)(C)CCS2)Cc1cccnc1

InChI 1/C30H28N2O2S/c1-30(2)11-13-35-27-15-24-22(14-26(27)30)9-10-23-25(20-5-7-21(8-6-20)29(33)34)18-32(28(23)24)17-19-4-3-12-31-16-19/h3-8,12,14-16,18H,9-11,13,17H2,1-2H3,(H,33,34)/f/h33H

InChI_3D 1S/C30H28N2O2S/c1-30(2)11-13-35-27-15-24-22(14-26(27)30)9-10-23-25(20-5-7-21(8-6-20)29(33)34)18-32(28(23)24)17-19-4-3-12-31-16-19/h3-8,12,14-16,18H,9-11,13,17H2,1-2H3,(H,33,34)

AuxInfo 1/1/N:28,29,1,6,2,3,4,5,23,24,25,9,26,8,7,10,30,11,19,12,15,16,18,13,14,17,20,21,22,27,31,32,33,34,35/E:(1,2)(5,6)(7,8)(33,34)/F:28,29,1,6,2,3,4,5,23,24,25,9,26,8,7,10,30,11,19,12,15,16,18,13,14,17,20,21,22,27,31,32,34,33,35/E:(1,2)(5,6)(7,8)/rA:63nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d2;s3;d1;;;s1;;;s2d3;d7;d11s12;s4d5;d8s13;s8;s14;s6d10;s7d17;s13d18;s15;s16;s18s23;;s25;s17s25;s27;s27;s19;d9s10;s11s21s30;d22;s22;s20s26;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s23;s23;s24;s24;s25;s25;s26;s26;s28;s28;s28;s29;s29;s29;s30;s30;s34;/rC:1.2486,4.3656,0;8.4728,1.1274,0;7.6053,-.3752,0;9.3433,.6248,0;8.4758,-.8778,0;1.9601,3.6628,0;2.6126,1.5041,0;2.6045,-.5048,0;1.5057,5.3373,0;3.183,4.8936,0;6.0926,2.5101,0;7.6082,.6248,0;3.4788,.9979,0;6.0926,1.4998,0;9.3493,-.3803,0;3.4722,-.0076,0;1.7377,-.0031,0;5.2177,.9946,0;2.9259,3.9219,0;1.7435,1.0042,0;4.3461,1.5014,0;10.2153,-.8803,0;4.3494,-.5121,0;5.2178,-.008,0;;.0009,1.0112,0;.8689,-.502,0;1.5104,-1.2691,0;-.2573,-1.8415,0;3.6343,3.216,0;2.4742,5.6063,0;4.3426,2.5101,0;10.2153,-1.8803,0;11.0813,-.3802,0;.8753,1.5107,0;.7663,4.2339,0;8.472,1.6274,0;7.1719,-.6246,0;9.7756,.8761,0;8.4744,-1.3777,0;1.8322,3.1794,0;2.6143,2.0041,0;2.6034,-1.0048,0;1.15,5.6887,0;3.6659,5.0232,0;6.4462,2.8637,0;4.6716,-.8944,0;4.0287,-.8957,0;5.7101,.0792,0;5.3896,-.4776,0;-.1712,-.4698,0;-.4923,.0872,0;-.4917,.9254,0;-.1685,1.4816,0;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;3.9872,3.5701,0;3.2813,2.8618,0;11.5143,-.6302,0;

Duplicates CHEMBL110294

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110294.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110294.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110294.sdf

Formula	C₃₀H₂₈N₂O₂S
MW	480.62
InChIKey	DMTSFOMFLWHJNE-NSJMMFDCNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	63
Number_Heavy_Atoms	35
Number_Rings	6
Number_Bonds	68
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	1
XLogP3	0
XLogP	5.7
logP	6.8356
PSA	80.42
MR	142.502
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-0.66641
PM7_Total_Energy_ev	-5202.70228
PM7_Electronic_Energy_ev	-49126.70986
PM7_Dipole_Debye	6.87493
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.164
PM7_LUMO_Energy_ev	-0.563
PM7_COSMO_Area_square_ang	472.12
PM7_COSMO_Volue_cubic_ang	575.76
PM7_Electron_Affinity_ev	0.563
PM7_Ionization_Energy_ev	8.164
PM7_Energy_Gap_ev	7.601
PM7_Global_Hardness_ev	3.8005
PM7_Global_Softness_ev	0.26312327325351925
PM7_Chemical_Potential_ev	-4.3635
PM7_Electronigativity_ev	4.3635
PM7_Back_Donation_Energy_ev	-0.950125
PM7_Electrophilicity_ev	2.5049509603999476
OPENEYE_Name	4-[7,7-dimethyl-1-(3-pyridylmethyl)-4,5,8,9-tetrahydrothiochromeno[6,7-g]indol-3-yl]benzoic acid
SMILES	c1cc(cnc1)Cn2cc(c3c2-c4cc5c(cc4CC3)C(CCS5)(C)C)c6ccc(cc6)C(=O)O
Canonical_SMILES	OC(=O)c1ccc(cc1)c1cn(c2c1CCc1c2cc2c(c1)C(C)(C)CCS2)Cc1cccnc1
InChI	1/C30H28N2O2S/c1-30(2)11-13-35-27-15-24-22(14-26(27)30)9-10-23-25(20-5-7-21(8-6-20)29(33)34)18-32(28(23)24)17-19-4-3-12-31-16-19/h3-8,12,14-16,18H,9-11,13,17H2,1-2H3,(H,33,34)/f/h33H
InChI_3D	1S/C30H28N2O2S/c1-30(2)11-13-35-27-15-24-22(14-26(27)30)9-10-23-25(20-5-7-21(8-6-20)29(33)34)18-32(28(23)24)17-19-4-3-12-31-16-19/h3-8,12,14-16,18H,9-11,13,17H2,1-2H3,(H,33,34)
AuxInfo	1/1/N:28,29,1,6,2,3,4,5,23,24,25,9,26,8,7,10,30,11,19,12,15,16,18,13,14,17,20,21,22,27,31,32,33,34,35/E:(1,2)(5,6)(7,8)(33,34)/F:28,29,1,6,2,3,4,5,23,24,25,9,26,8,7,10,30,11,19,12,15,16,18,13,14,17,20,21,22,27,31,32,34,33,35/E:(1,2)(5,6)(7,8)/rA:63nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d2;s3;d1;;;s1;;;s2d3;d7;d11s12;s4d5;d8s13;s8;s14;s6d10;s7d17;s13d18;s15;s16;s18s23;;s25;s17s25;s27;s27;s19;d9s10;s11s21s30;d22;s22;s20s26;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s23;s23;s24;s24;s25;s25;s26;s26;s28;s28;s28;s29;s29;s29;s30;s30;s34;/rC:1.2486,4.3656,0;8.4728,1.1274,0;7.6053,-.3752,0;9.3433,.6248,0;8.4758,-.8778,0;1.9601,3.6628,0;2.6126,1.5041,0;2.6045,-.5048,0;1.5057,5.3373,0;3.183,4.8936,0;6.0926,2.5101,0;7.6082,.6248,0;3.4788,.9979,0;6.0926,1.4998,0;9.3493,-.3803,0;3.4722,-.0076,0;1.7377,-.0031,0;5.2177,.9946,0;2.9259,3.9219,0;1.7435,1.0042,0;4.3461,1.5014,0;10.2153,-.8803,0;4.3494,-.5121,0;5.2178,-.008,0;;.0009,1.0112,0;.8689,-.502,0;1.5104,-1.2691,0;-.2573,-1.8415,0;3.6343,3.216,0;2.4742,5.6063,0;4.3426,2.5101,0;10.2153,-1.8803,0;11.0813,-.3802,0;.8753,1.5107,0;.7663,4.2339,0;8.472,1.6274,0;7.1719,-.6246,0;9.7756,.8761,0;8.4744,-1.3777,0;1.8322,3.1794,0;2.6143,2.0041,0;2.6034,-1.0048,0;1.15,5.6887,0;3.6659,5.0232,0;6.4462,2.8637,0;4.6716,-.8944,0;4.0287,-.8957,0;5.7101,.0792,0;5.3896,-.4776,0;-.1712,-.4698,0;-.4923,.0872,0;-.4917,.9254,0;-.1685,1.4816,0;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;3.9872,3.5701,0;3.2813,2.8618,0;11.5143,-.6302,0;
Duplicates	CHEMBL110294
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110294.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110294.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110294.sdf