CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL103553_t0 (3657)

Formula C₉H₈N₂O

MW 160.18

InChIKey JVJJTRYGAHJGAZ-XWKXFZRBNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 20

Number_Heavy_Atoms 12

Number_Rings 2

Number_Bonds 21

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 0.46

logP 1.6438

PSA 46.01

MR 46.527

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 15.67812

PM7_Total_Energy_ev -1880.4083

PM7_Electronic_Energy_ev -9869.36245

PM7_Dipole_Debye 4.48324

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.557

PM7_LUMO_Energy_ev -1.137

PM7_COSMO_Area_square_ang 185.46

PM7_COSMO_Volue_cubic_ang 185.92

PM7_Electron_Affinity_ev 1.137

PM7_Ionization_Energy_ev 9.557

PM7_Energy_Gap_ev 8.42

PM7_Global_Hardness_ev 4.21

PM7_Global_Softness_ev 0.2375296912114014

PM7_Chemical_Potential_ev -5.347

PM7_Electronigativity_ev 5.347

PM7_Back_Donation_Energy_ev -1.0525

PM7_Electrophilicity_ev 3.3955355106888363

OPENEYE_Name 7-methyl-1,8-naphthyridin-4-ol

SMILES c1cc(nc2c1c(ccn2)O)C

Canonical_SMILES Cc1ccc2c(n1)nccc2O

InChI 1/C9H8N2O/c1-6-2-3-7-8(12)4-5-10-9(7)11-6/h2-5H,1H3,(H,10,11,12)/f/h12H

InChI_3D 1S/C9H8N2O/c1-6-2-3-7-8(12)4-5-10-9(7)11-6/h2-5H,1H3,(H,10,11,12)

AuxInfo 1/1/N:9,2,1,3,4,7,5,6,8,10,11,12/F:m/rA:20nCCCCCCCCCNNOHHHHHHHH/rB:d1;;d3;s1;s3d5;s2;s5;s7;s4d8;d7s8;s6;s1;s2;s3;s4;s9;s9;s9;s12;/rC:.8707,-.4993,0;;3.4805,-.0073,0;3.4848,1.0014,0;1.7371,0,0;2.6039,-.5053,0;0,1.0089,0;1.7414,1.0089,0;-.8675,1.5063,0;2.6125,1.5125,0;.8707,1.5185,0;2.5983,-1.5053,0;.8712,-.9993,0;-.4326,-.2506,0;3.9121,-.2597,0;3.9191,1.2491,0;-1.1162,1.0726,0;-.6188,1.9401,0;-1.3013,1.755,0;3.0299,-1.7577,0;

Duplicates CHEMBL103553_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103553_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103553_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103553_t0.sdf

Formula	C₉H₈N₂O
MW	160.18
InChIKey	JVJJTRYGAHJGAZ-XWKXFZRBNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	20
Number_Heavy_Atoms	12
Number_Rings	2
Number_Bonds	21
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	0.46
logP	1.6438
PSA	46.01
MR	46.527
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	15.67812
PM7_Total_Energy_ev	-1880.4083
PM7_Electronic_Energy_ev	-9869.36245
PM7_Dipole_Debye	4.48324
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.557
PM7_LUMO_Energy_ev	-1.137
PM7_COSMO_Area_square_ang	185.46
PM7_COSMO_Volue_cubic_ang	185.92
PM7_Electron_Affinity_ev	1.137
PM7_Ionization_Energy_ev	9.557
PM7_Energy_Gap_ev	8.42
PM7_Global_Hardness_ev	4.21
PM7_Global_Softness_ev	0.2375296912114014
PM7_Chemical_Potential_ev	-5.347
PM7_Electronigativity_ev	5.347
PM7_Back_Donation_Energy_ev	-1.0525
PM7_Electrophilicity_ev	3.3955355106888363
OPENEYE_Name	7-methyl-1,8-naphthyridin-4-ol
SMILES	c1cc(nc2c1c(ccn2)O)C
Canonical_SMILES	Cc1ccc2c(n1)nccc2O
InChI	1/C9H8N2O/c1-6-2-3-7-8(12)4-5-10-9(7)11-6/h2-5H,1H3,(H,10,11,12)/f/h12H
InChI_3D	1S/C9H8N2O/c1-6-2-3-7-8(12)4-5-10-9(7)11-6/h2-5H,1H3,(H,10,11,12)
AuxInfo	1/1/N:9,2,1,3,4,7,5,6,8,10,11,12/F:m/rA:20nCCCCCCCCCNNOHHHHHHHH/rB:d1;;d3;s1;s3d5;s2;s5;s7;s4d8;d7s8;s6;s1;s2;s3;s4;s9;s9;s9;s12;/rC:.8707,-.4993,0;;3.4805,-.0073,0;3.4848,1.0014,0;1.7371,0,0;2.6039,-.5053,0;0,1.0089,0;1.7414,1.0089,0;-.8675,1.5063,0;2.6125,1.5125,0;.8707,1.5185,0;2.5983,-1.5053,0;.8712,-.9993,0;-.4326,-.2506,0;3.9121,-.2597,0;3.9191,1.2491,0;-1.1162,1.0726,0;-.6188,1.9401,0;-1.3013,1.755,0;3.0299,-1.7577,0;
Duplicates	CHEMBL103553_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103553_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103553_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103553_t0.sdf