CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL100365_t1 (388)

Formula C₁₃H₁₃N₃O

MW 227.27

InChIKey LSIGCJUZUYMUAK-YAQRNVERNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 30

Number_Heavy_Atoms 17

Number_Rings 3

Number_Bonds 32

Rotat_Bonds 0

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 2.18

logP 2.0316

PSA 50.68

MR 69.0537

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 11.8151

PM7_Total_Energy_ev -2626.07611

PM7_Electronic_Energy_ev -17016.08611

PM7_Dipole_Debye 4.26878

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -8.732

PM7_LUMO_Energy_ev -1.181

PM7_COSMO_Area_square_ang 250.02

PM7_COSMO_Volue_cubic_ang 267.07

PM7_Electron_Affinity_ev 1.181

PM7_Ionization_Energy_ev 8.732

PM7_Energy_Gap_ev 7.551

PM7_Global_Hardness_ev 3.7755

PM7_Global_Softness_ev 0.2648655807177857

PM7_Chemical_Potential_ev -4.9565

PM7_Electronigativity_ev 4.9565

PM7_Back_Donation_Energy_ev -0.943875

PM7_Electrophilicity_ev 3.25346209111376

OPENEYE_Name 3,7,8-trimethyl-1~{H}-imidazo[4,5-b]quinolin-2-one

SMILES c1cc2c(cc3c(n2)n(c(=O)[nH]3)C)c(c1C)C

Canonical_SMILES Cc1ccc2c(c1C)cc1c(n2)n(c(=O)[nH]1)C

InChI 1/C13H13N3O/c1-7-4-5-10-9(8(7)2)6-11-12(14-10)16(3)13(17)15-11/h4-6H,1-3H3,(H,15,17)/f/h15H

InChI_3D 1S/C13H13N3O/c1-7-4-5-10-9(8(7)2)6-11-12(14-10)16(3)13(17)15-11/h4-6H,1-3H3,(H,15,17)

AuxInfo 1/1/N:11,12,13,1,2,3,5,6,4,7,8,9,10,14,15,16,17/F:m/rA:30nCCCCCCCCCCCCCNNNOHHHHHHHHHHHHH/rB:d1;;d3;s1;s4d5;s2s4;s3;d8;;s5;s6;;d7s9;s8s10;s9s10s13;d10;s1;s2;s3;s11;s11;s11;s12;s12;s12;s13;s13;s13;s15;/rC:;.8679,-.4978,0;2.6012,1.5124,0;1.7357,1.0057,0;0,1.0057,0;.8679,1.5135,0;1.7371,0,0;3.4726,1.0054,0;3.4722,-.0024,0;5.0234,.501,0;-.8675,1.5032,0;.8679,2.5135,0;4.7394,-1.2654,0;2.6037,-.4989,0;4.4313,1.3165,0;4.4307,-.3142,0;6.0234,.5007,0;-.4327,-.2506,0;.8677,-.9978,0;2.6005,2.0124,0;-.6187,1.9369,0;-1.3012,1.7519,0;-1.1162,1.0695,0;1.3679,2.5135,0;.3679,2.5135,0;.8679,3.0135,0;5.215,-1.111,0;4.2638,-1.4197,0;4.8937,-1.7409,0;4.586,1.792,0;

Duplicates CHEMBL100365_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100365_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100365_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100365_t1.sdf

Formula	C₁₃H₁₃N₃O
MW	227.27
InChIKey	LSIGCJUZUYMUAK-YAQRNVERNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	30
Number_Heavy_Atoms	17
Number_Rings	3
Number_Bonds	32
Rotat_Bonds	0
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	2.18
logP	2.0316
PSA	50.68
MR	69.0537
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	11.8151
PM7_Total_Energy_ev	-2626.07611
PM7_Electronic_Energy_ev	-17016.08611
PM7_Dipole_Debye	4.26878
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-8.732
PM7_LUMO_Energy_ev	-1.181
PM7_COSMO_Area_square_ang	250.02
PM7_COSMO_Volue_cubic_ang	267.07
PM7_Electron_Affinity_ev	1.181
PM7_Ionization_Energy_ev	8.732
PM7_Energy_Gap_ev	7.551
PM7_Global_Hardness_ev	3.7755
PM7_Global_Softness_ev	0.2648655807177857
PM7_Chemical_Potential_ev	-4.9565
PM7_Electronigativity_ev	4.9565
PM7_Back_Donation_Energy_ev	-0.943875
PM7_Electrophilicity_ev	3.25346209111376
OPENEYE_Name	3,7,8-trimethyl-1~{H}-imidazo[4,5-b]quinolin-2-one
SMILES	c1cc2c(cc3c(n2)n(c(=O)[nH]3)C)c(c1C)C
Canonical_SMILES	Cc1ccc2c(c1C)cc1c(n2)n(c(=O)[nH]1)C
InChI	1/C13H13N3O/c1-7-4-5-10-9(8(7)2)6-11-12(14-10)16(3)13(17)15-11/h4-6H,1-3H3,(H,15,17)/f/h15H
InChI_3D	1S/C13H13N3O/c1-7-4-5-10-9(8(7)2)6-11-12(14-10)16(3)13(17)15-11/h4-6H,1-3H3,(H,15,17)
AuxInfo	1/1/N:11,12,13,1,2,3,5,6,4,7,8,9,10,14,15,16,17/F:m/rA:30nCCCCCCCCCCCCCNNNOHHHHHHHHHHHHH/rB:d1;;d3;s1;s4d5;s2s4;s3;d8;;s5;s6;;d7s9;s8s10;s9s10s13;d10;s1;s2;s3;s11;s11;s11;s12;s12;s12;s13;s13;s13;s15;/rC:;.8679,-.4978,0;2.6012,1.5124,0;1.7357,1.0057,0;0,1.0057,0;.8679,1.5135,0;1.7371,0,0;3.4726,1.0054,0;3.4722,-.0024,0;5.0234,.501,0;-.8675,1.5032,0;.8679,2.5135,0;4.7394,-1.2654,0;2.6037,-.4989,0;4.4313,1.3165,0;4.4307,-.3142,0;6.0234,.5007,0;-.4327,-.2506,0;.8677,-.9978,0;2.6005,2.0124,0;-.6187,1.9369,0;-1.3012,1.7519,0;-1.1162,1.0695,0;1.3679,2.5135,0;.3679,2.5135,0;.8679,3.0135,0;5.215,-1.111,0;4.2638,-1.4197,0;4.8937,-1.7409,0;4.586,1.792,0;
Duplicates	CHEMBL100365_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100365_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100365_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100365_t1.sdf