CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL100784_t1 (825)

Formula C₁₁H₉N₃O₂

MW 215.21

InChIKey WPNOABJRAVXWKU-KGCNKATMNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 25

Number_Heavy_Atoms 16

Number_Rings 3

Number_Bonds 27

Rotat_Bonds 1

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 1.29

logP 1.413

PSA 70.77

MR 60.7124

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -9.82691

PM7_Total_Energy_ev -2621.07358

PM7_Electronic_Energy_ev -15195.1244

PM7_Dipole_Debye 4.63536

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -8.797

PM7_LUMO_Energy_ev -1.404

PM7_COSMO_Area_square_ang 228.58

PM7_COSMO_Volue_cubic_ang 235.82

PM7_Electron_Affinity_ev 1.404

PM7_Ionization_Energy_ev 8.797

PM7_Energy_Gap_ev 7.393

PM7_Global_Hardness_ev 3.6965

PM7_Global_Softness_ev 0.27052617340727714

PM7_Chemical_Potential_ev -5.1005

PM7_Electronigativity_ev 5.1005

PM7_Back_Donation_Energy_ev -0.924125

PM7_Electrophilicity_ev 3.5188827607196

OPENEYE_Name 7-methoxy-1,3-dihydroimidazo[4,5-b]quinolin-2-one

SMILES c1cc(cc2c1nc3c(c2)[nH]c(=O)[nH]3)OC

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

InChI 1/C11H9N3O2/c1-16-7-2-3-8-6(4-7)5-9-10(12-8)14-11(15)13-9/h2-5H,1H3,(H2,12,13,14,15)/f/h13-14H

InChI_3D 1S/C11H9N3O2/c1-16-7-2-3-8-6(4-7)5-9-10(12-8)14-11(15)13-9/h2-5H,1H3,(H2,12,13,14,15)

AuxInfo 1/1/N:11,2,1,3,7,4,6,5,8,9,10,14,12,13,15,16/F:m/rA:25nCCCCCCCCCCCNNNOOHHHHHHHHH/rB:d1;;s3;s1d4;s2d3;s4;d7;s8;;;s8s10;s9s10;s5d9;d10;s6s11;s1;s2;s3;s7;s11;s11;s11;s12;s13;/rC:.8679,-.4978,0;;.8679,1.5135,0;1.7357,1.0057,0;1.7371,0,0;0,1.0057,0;2.6012,1.5124,0;3.4726,1.0054,0;3.4722,-.0024,0;5.0234,.501,0;-2.3826,1.3738,0;4.4313,1.3165,0;4.4307,-.3142,0;2.6037,-.4989,0;6.0234,.5007,0;-1.5181,1.8763,0;.8677,-.9978,0;-.4327,-.2506,0;.8679,2.0135,0;2.6005,2.0124,0;-2.6339,1.8061,0;-2.1314,.9415,0;-2.8149,1.1226,0;4.586,1.792,0;4.585,-.7898,0;

Duplicates CHEMBL100784_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100784_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100784_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100784_t1.sdf

Formula	C₁₁H₉N₃O₂
MW	215.21
InChIKey	WPNOABJRAVXWKU-KGCNKATMNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	25
Number_Heavy_Atoms	16
Number_Rings	3
Number_Bonds	27
Rotat_Bonds	1
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	1.29
logP	1.413
PSA	70.77
MR	60.7124
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-9.82691
PM7_Total_Energy_ev	-2621.07358
PM7_Electronic_Energy_ev	-15195.1244
PM7_Dipole_Debye	4.63536
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-8.797
PM7_LUMO_Energy_ev	-1.404
PM7_COSMO_Area_square_ang	228.58
PM7_COSMO_Volue_cubic_ang	235.82
PM7_Electron_Affinity_ev	1.404
PM7_Ionization_Energy_ev	8.797
PM7_Energy_Gap_ev	7.393
PM7_Global_Hardness_ev	3.6965
PM7_Global_Softness_ev	0.27052617340727714
PM7_Chemical_Potential_ev	-5.1005
PM7_Electronigativity_ev	5.1005
PM7_Back_Donation_Energy_ev	-0.924125
PM7_Electrophilicity_ev	3.5188827607196
OPENEYE_Name	7-methoxy-1,3-dihydroimidazo[4,5-b]quinolin-2-one
SMILES	c1cc(cc2c1nc3c(c2)[nH]c(=O)[nH]3)OC
Canonical_SMILES	COc1ccc2c(c1)cc1c(n2)[nH]c(=O)[nH]1
InChI	1/C11H9N3O2/c1-16-7-2-3-8-6(4-7)5-9-10(12-8)14-11(15)13-9/h2-5H,1H3,(H2,12,13,14,15)/f/h13-14H
InChI_3D	1S/C11H9N3O2/c1-16-7-2-3-8-6(4-7)5-9-10(12-8)14-11(15)13-9/h2-5H,1H3,(H2,12,13,14,15)
AuxInfo	1/1/N:11,2,1,3,7,4,6,5,8,9,10,14,12,13,15,16/F:m/rA:25nCCCCCCCCCCCNNNOOHHHHHHHHH/rB:d1;;s3;s1d4;s2d3;s4;d7;s8;;;s8s10;s9s10;s5d9;d10;s6s11;s1;s2;s3;s7;s11;s11;s11;s12;s13;/rC:.8679,-.4978,0;;.8679,1.5135,0;1.7357,1.0057,0;1.7371,0,0;0,1.0057,0;2.6012,1.5124,0;3.4726,1.0054,0;3.4722,-.0024,0;5.0234,.501,0;-2.3826,1.3738,0;4.4313,1.3165,0;4.4307,-.3142,0;2.6037,-.4989,0;6.0234,.5007,0;-1.5181,1.8763,0;.8677,-.9978,0;-.4327,-.2506,0;.8679,2.0135,0;2.6005,2.0124,0;-2.6339,1.8061,0;-2.1314,.9415,0;-2.8149,1.1226,0;4.586,1.792,0;4.585,-.7898,0;
Duplicates	CHEMBL100784_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100784_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100784_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100784_t1.sdf