CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL100194 (215)

Formula C₉H₈N₂

MW 144.18

InChIKey XMIAFAKRAAMSGX-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 19

Number_Heavy_Atoms 11

Number_Rings 2

Number_Bonds 20

Rotat_Bonds 0

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 2

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 1.28

logP 2.3982

PSA 38.91

MR 46.1474

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 53.06226

PM7_Total_Energy_ev -1585.27939

PM7_Electronic_Energy_ev -8305.10505

PM7_Dipole_Debye 4.58088

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.285

PM7_LUMO_Energy_ev -0.794

PM7_COSMO_Area_square_ang 173.57

PM7_COSMO_Volue_cubic_ang 174.12

PM7_Electron_Affinity_ev 0.794

PM7_Ionization_Energy_ev 8.285

PM7_Energy_Gap_ev 7.491

PM7_Global_Hardness_ev 3.7455

PM7_Global_Softness_ev 0.2669870511280203

PM7_Chemical_Potential_ev -4.5395

PM7_Electronigativity_ev 4.5395

PM7_Back_Donation_Energy_ev -0.936375

PM7_Electrophilicity_ev 2.7509091242824724

OPENEYE_Name quinolin-5-amine

SMILES c1cc2c(cccn2)c(c1)N

Canonical_SMILES Nc1cccc2c1cccn2

InChI 1/C9H8N2/c10-8-4-1-5-9-7(8)3-2-6-11-9/h1-6H,10H2

InChI_3D 1S/C9H8N2/c10-8-4-1-5-9-7(8)3-2-6-11-9/h1-6H,10H2

AuxInfo 1/0/N:1,2,3,5,4,6,7,9,8,11,10/rA:19nCCCCCCCCCNNHHHHHHHH/rB:;d2;d1;s1;s2;s3;s4d7;d5s7;d6s8;s9;s1;s2;s3;s4;s5;s6;s11;s11;/rC:0,1.0089,0;3.4805,-.0073,0;2.6039,-.5053,0;.8707,1.5185,0;;3.4848,1.0014,0;1.7371,0,0;1.7414,1.0089,0;.8707,-.4993,0;2.6125,1.5125,0;.8726,-2.2493,0;-.4338,1.2576,0;3.9121,-.2597,0;2.6011,-1.0053,0;.8707,2.0185,0;-.4326,-.2506,0;3.9191,1.2491,0;1.3059,-2.4988,0;.4398,-2.4998,0;

Duplicates CHEMBL100194

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100194.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100194.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100194.sdf

Formula	C₉H₈N₂
MW	144.18
InChIKey	XMIAFAKRAAMSGX-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	19
Number_Heavy_Atoms	11
Number_Rings	2
Number_Bonds	20
Rotat_Bonds	0
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	2
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	1.28
logP	2.3982
PSA	38.91
MR	46.1474
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	53.06226
PM7_Total_Energy_ev	-1585.27939
PM7_Electronic_Energy_ev	-8305.10505
PM7_Dipole_Debye	4.58088
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.285
PM7_LUMO_Energy_ev	-0.794
PM7_COSMO_Area_square_ang	173.57
PM7_COSMO_Volue_cubic_ang	174.12
PM7_Electron_Affinity_ev	0.794
PM7_Ionization_Energy_ev	8.285
PM7_Energy_Gap_ev	7.491
PM7_Global_Hardness_ev	3.7455
PM7_Global_Softness_ev	0.2669870511280203
PM7_Chemical_Potential_ev	-4.5395
PM7_Electronigativity_ev	4.5395
PM7_Back_Donation_Energy_ev	-0.936375
PM7_Electrophilicity_ev	2.7509091242824724
OPENEYE_Name	quinolin-5-amine
SMILES	c1cc2c(cccn2)c(c1)N
Canonical_SMILES	Nc1cccc2c1cccn2
InChI	1/C9H8N2/c10-8-4-1-5-9-7(8)3-2-6-11-9/h1-6H,10H2
InChI_3D	1S/C9H8N2/c10-8-4-1-5-9-7(8)3-2-6-11-9/h1-6H,10H2
AuxInfo	1/0/N:1,2,3,5,4,6,7,9,8,11,10/rA:19nCCCCCCCCCNNHHHHHHHH/rB:;d2;d1;s1;s2;s3;s4d7;d5s7;d6s8;s9;s1;s2;s3;s4;s5;s6;s11;s11;/rC:0,1.0089,0;3.4805,-.0073,0;2.6039,-.5053,0;.8707,1.5185,0;;3.4848,1.0014,0;1.7371,0,0;1.7414,1.0089,0;.8707,-.4993,0;2.6125,1.5125,0;.8726,-2.2493,0;-.4338,1.2576,0;3.9121,-.2597,0;2.6011,-1.0053,0;.8707,2.0185,0;-.4326,-.2506,0;3.9191,1.2491,0;1.3059,-2.4988,0;.4398,-2.4998,0;
Duplicates	CHEMBL100194
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100194.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100194.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100194.sdf