CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL100148 (161)

Formula C₁₅H₁₁N₃S

MW 265.33

InChIKey LNJDVHVFPRYBKT-HCKMINDGNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 30

Number_Heavy_Atoms 19

Number_Rings 4

Number_Bonds 33

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 3.67

logP 4.148

PSA 69.81

MR 79.6737

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 110.38215

PM7_Total_Energy_ev -2724.86047

PM7_Electronic_Energy_ev -18019.47185

PM7_Dipole_Debye 5.08134

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -8.707

PM7_LUMO_Energy_ev -1.033

PM7_COSMO_Area_square_ang 281.04

PM7_COSMO_Volue_cubic_ang 298.96

PM7_Electron_Affinity_ev 1.033

PM7_Ionization_Energy_ev 8.707

PM7_Energy_Gap_ev 7.674

PM7_Global_Hardness_ev 3.837

PM7_Global_Softness_ev 0.26062027625749284

PM7_Chemical_Potential_ev -4.87

PM7_Electronigativity_ev 4.87

PM7_Back_Donation_Energy_ev -0.95925

PM7_Electrophilicity_ev 3.090552514985666

OPENEYE_Name 2-(5-methyl-3-thienyl)-3~{H}-imidazo[4,5-c]quinoline

SMILES c1ccc2c(c1)c3c(cn2)[nH]c(n3)c4cc(sc4)C

Canonical_SMILES Cc1scc(c1)c1[nH]c2c(n1)c1ccccc1nc2

InChI 1/C15H11N3S/c1-9-6-10(8-19-9)15-17-13-7-16-12-5-3-2-4-11(12)14(13)18-15/h2-8H,1H3,(H,17,18)/f/h17H

InChI_3D 1S/C15H11N3S/c1-9-6-10(8-19-9)15-17-13-7-16-12-5-3-2-4-11(12)14(13)18-15/h2-8H,1H3,(H,17,18)

AuxInfo 1/1/N:15,1,2,3,4,5,6,7,13,9,8,10,12,11,14,16,18,17,19/F:m/rA:30nCCCCCCCCCCCCCCCNNNSHHHHHHHHHHH/rB:d1;s1;s2;;;;d3;s5d7;d4s8;s8;s6d11;d5;s9;s13;d6s10;s11d14;s12s14;s7s13;s1;s2;s3;s4;s5;s6;s7;s15;s15;s15;s18;/rC:0,1.0056,0;;.8679,1.5134,0;.8679,-.4978,0;5.3162,3.5646,0;3.4748,.0022,0;3.9142,4.3801,0;1.7358,1.0056,0;4.3198,3.4643,0;1.7371,0,0;2.6012,1.5124,0;3.4726,1.0054,0;5.5259,4.5423,0;3.817,2.5999,0;6.4414,4.9446,0;2.6038,-.4989,0;2.814,2.4976,0;4.224,1.6775,0;4.6635,5.0493,0;-.4337,1.2543,0;-.4327,-.2506,0;.8679,2.0134,0;.8677,-.9978,0;5.6497,3.192,0;3.9079,-.2477,0;3.4255,4.4855,0;6.6425,4.4869,0;6.2402,5.4024,0;6.8991,5.1458,0;4.7127,1.5719,0;

Duplicates CHEMBL100148

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100148.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100148.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100148.sdf

Formula	C₁₅H₁₁N₃S
MW	265.33
InChIKey	LNJDVHVFPRYBKT-HCKMINDGNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	30
Number_Heavy_Atoms	19
Number_Rings	4
Number_Bonds	33
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	3.67
logP	4.148
PSA	69.81
MR	79.6737
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	110.38215
PM7_Total_Energy_ev	-2724.86047
PM7_Electronic_Energy_ev	-18019.47185
PM7_Dipole_Debye	5.08134
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-8.707
PM7_LUMO_Energy_ev	-1.033
PM7_COSMO_Area_square_ang	281.04
PM7_COSMO_Volue_cubic_ang	298.96
PM7_Electron_Affinity_ev	1.033
PM7_Ionization_Energy_ev	8.707
PM7_Energy_Gap_ev	7.674
PM7_Global_Hardness_ev	3.837
PM7_Global_Softness_ev	0.26062027625749284
PM7_Chemical_Potential_ev	-4.87
PM7_Electronigativity_ev	4.87
PM7_Back_Donation_Energy_ev	-0.95925
PM7_Electrophilicity_ev	3.090552514985666
OPENEYE_Name	2-(5-methyl-3-thienyl)-3~{H}-imidazo[4,5-c]quinoline
SMILES	c1ccc2c(c1)c3c(cn2)[nH]c(n3)c4cc(sc4)C
Canonical_SMILES	Cc1scc(c1)c1[nH]c2c(n1)c1ccccc1nc2
InChI	1/C15H11N3S/c1-9-6-10(8-19-9)15-17-13-7-16-12-5-3-2-4-11(12)14(13)18-15/h2-8H,1H3,(H,17,18)/f/h17H
InChI_3D	1S/C15H11N3S/c1-9-6-10(8-19-9)15-17-13-7-16-12-5-3-2-4-11(12)14(13)18-15/h2-8H,1H3,(H,17,18)
AuxInfo	1/1/N:15,1,2,3,4,5,6,7,13,9,8,10,12,11,14,16,18,17,19/F:m/rA:30nCCCCCCCCCCCCCCCNNNSHHHHHHHHHHH/rB:d1;s1;s2;;;;d3;s5d7;d4s8;s8;s6d11;d5;s9;s13;d6s10;s11d14;s12s14;s7s13;s1;s2;s3;s4;s5;s6;s7;s15;s15;s15;s18;/rC:0,1.0056,0;;.8679,1.5134,0;.8679,-.4978,0;5.3162,3.5646,0;3.4748,.0022,0;3.9142,4.3801,0;1.7358,1.0056,0;4.3198,3.4643,0;1.7371,0,0;2.6012,1.5124,0;3.4726,1.0054,0;5.5259,4.5423,0;3.817,2.5999,0;6.4414,4.9446,0;2.6038,-.4989,0;2.814,2.4976,0;4.224,1.6775,0;4.6635,5.0493,0;-.4337,1.2543,0;-.4327,-.2506,0;.8679,2.0134,0;.8677,-.9978,0;5.6497,3.192,0;3.9079,-.2477,0;3.4255,4.4855,0;6.6425,4.4869,0;6.2402,5.4024,0;6.8991,5.1458,0;4.7127,1.5719,0;
Duplicates	CHEMBL100148
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100148.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100148.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100148.sdf