CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL100030_t1 (32)

Formula C₁₂H₁₁N₃O₂

MW 229.24

InChIKey JXCWPWJSHHAIHA-YHMJCDSINA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 28

Number_Heavy_Atoms 17

Number_Rings 3

Number_Bonds 30

Rotat_Bonds 1

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 1.45

logP 1.4234

PSA 59.91

MR 65.6137

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -9.92975

PM7_Total_Energy_ev -2770.80182

PM7_Electronic_Energy_ev -16990.14497

PM7_Dipole_Debye 4.11064

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -8.629

PM7_LUMO_Energy_ev -1.311

PM7_COSMO_Area_square_ang 246.6

PM7_COSMO_Volue_cubic_ang 258.03

PM7_Electron_Affinity_ev 1.311

PM7_Ionization_Energy_ev 8.629

PM7_Energy_Gap_ev 7.318

PM7_Global_Hardness_ev 3.659

PM7_Global_Softness_ev 0.2732987154960372

PM7_Chemical_Potential_ev -4.97

PM7_Electronigativity_ev 4.97

PM7_Back_Donation_Energy_ev -0.91475

PM7_Electrophilicity_ev 3.3753621207980324

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

SMILES c1cc(cc2c1nc3c(c2)[nH]c(=O)n3C)OC

Canonical_SMILES COc1ccc2c(c1)cc1c(n2)n(c(=O)[nH]1)C

InChI 1/C12H11N3O2/c1-15-11-10(14-12(15)16)6-7-5-8(17-2)3-4-9(7)13-11/h3-6H,1-2H3,(H,14,16)/f/h14H

InChI_3D 1S/C12H11N3O2/c1-15-11-10(14-12(15)16)6-7-5-8(17-2)3-4-9(7)13-11/h3-6H,1-2H3,(H,14,16)

AuxInfo 1/1/N:11,12,2,1,4,3,5,8,6,7,9,10,13,14,15,16,17/F:m/rA:28nCCCCCCCCCCCCNNNOOHHHHHHHHHHH/rB:d1;;;d3s4;s1s5;s3;s2d4;d7;;;;d6s9;s7s10;s9s10s11;d10;s8s12;s1;s2;s3;s4;s11;s11;s11;s12;s12;s12;s14;/rC:.8679,-.4978,0;;2.6012,1.5124,0;.8679,1.5135,0;1.7357,1.0057,0;1.7371,0,0;3.4726,1.0054,0;0,1.0057,0;3.4722,-.0024,0;5.0234,.501,0;4.7394,-1.2654,0;-1.732,1.0007,0;2.6037,-.4989,0;4.4313,1.3165,0;4.4307,-.3142,0;6.0234,.5007,0;-.8675,1.5032,0;.8677,-.9978,0;-.4327,-.2506,0;2.6005,2.0124,0;.8679,2.0135,0;5.215,-1.111,0;4.2638,-1.4197,0;4.8937,-1.7409,0;-1.9833,1.433,0;-2.1643,.7494,0;-1.4808,.5684,0;4.586,1.792,0;

Duplicates CHEMBL100030_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100030_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100030_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100030_t1.sdf

Formula	C₁₂H₁₁N₃O₂
MW	229.24
InChIKey	JXCWPWJSHHAIHA-YHMJCDSINA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	28
Number_Heavy_Atoms	17
Number_Rings	3
Number_Bonds	30
Rotat_Bonds	1
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	1.45
logP	1.4234
PSA	59.91
MR	65.6137
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-9.92975
PM7_Total_Energy_ev	-2770.80182
PM7_Electronic_Energy_ev	-16990.14497
PM7_Dipole_Debye	4.11064
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-8.629
PM7_LUMO_Energy_ev	-1.311
PM7_COSMO_Area_square_ang	246.6
PM7_COSMO_Volue_cubic_ang	258.03
PM7_Electron_Affinity_ev	1.311
PM7_Ionization_Energy_ev	8.629
PM7_Energy_Gap_ev	7.318
PM7_Global_Hardness_ev	3.659
PM7_Global_Softness_ev	0.2732987154960372
PM7_Chemical_Potential_ev	-4.97
PM7_Electronigativity_ev	4.97
PM7_Back_Donation_Energy_ev	-0.91475
PM7_Electrophilicity_ev	3.3753621207980324
OPENEYE_Name	7-methoxy-3-methyl-1~{H}-imidazo[4,5-b]quinolin-2-one
SMILES	c1cc(cc2c1nc3c(c2)[nH]c(=O)n3C)OC
Canonical_SMILES	COc1ccc2c(c1)cc1c(n2)n(c(=O)[nH]1)C
InChI	1/C12H11N3O2/c1-15-11-10(14-12(15)16)6-7-5-8(17-2)3-4-9(7)13-11/h3-6H,1-2H3,(H,14,16)/f/h14H
InChI_3D	1S/C12H11N3O2/c1-15-11-10(14-12(15)16)6-7-5-8(17-2)3-4-9(7)13-11/h3-6H,1-2H3,(H,14,16)
AuxInfo	1/1/N:11,12,2,1,4,3,5,8,6,7,9,10,13,14,15,16,17/F:m/rA:28nCCCCCCCCCCCCNNNOOHHHHHHHHHHH/rB:d1;;;d3s4;s1s5;s3;s2d4;d7;;;;d6s9;s7s10;s9s10s11;d10;s8s12;s1;s2;s3;s4;s11;s11;s11;s12;s12;s12;s14;/rC:.8679,-.4978,0;;2.6012,1.5124,0;.8679,1.5135,0;1.7357,1.0057,0;1.7371,0,0;3.4726,1.0054,0;0,1.0057,0;3.4722,-.0024,0;5.0234,.501,0;4.7394,-1.2654,0;-1.732,1.0007,0;2.6037,-.4989,0;4.4313,1.3165,0;4.4307,-.3142,0;6.0234,.5007,0;-.8675,1.5032,0;.8677,-.9978,0;-.4327,-.2506,0;2.6005,2.0124,0;.8679,2.0135,0;5.215,-1.111,0;4.2638,-1.4197,0;4.8937,-1.7409,0;-1.9833,1.433,0;-2.1643,.7494,0;-1.4808,.5684,0;4.586,1.792,0;
Duplicates	CHEMBL100030_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100030_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100030_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100030_t1.sdf