CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL103553_t1 (3658)

Formula C₉H₈N₂O

MW 160.18

InChIKey JVJJTRYGAHJGAZ-KZFATGLANA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 20

Number_Heavy_Atoms 12

Number_Rings 2

Number_Bonds 21

Rotat_Bonds 0

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 0.47

logP 1.2315

PSA 45.75

MR 47.3297

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 1.91172

PM7_Total_Energy_ev -1881.00358

PM7_Electronic_Energy_ev -9851.12338

PM7_Dipole_Debye 4.10903

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.115

PM7_LUMO_Energy_ev -0.694

PM7_COSMO_Area_square_ang 186.2

PM7_COSMO_Volue_cubic_ang 186.12

PM7_Electron_Affinity_ev 0.694

PM7_Ionization_Energy_ev 9.115

PM7_Energy_Gap_ev 8.421

PM7_Global_Hardness_ev 4.2105

PM7_Global_Softness_ev 0.2375014843842774

PM7_Chemical_Potential_ev -4.9045

PM7_Electronigativity_ev 4.9045

PM7_Back_Donation_Energy_ev -1.052625

PM7_Electrophilicity_ev 2.8564446324664527

OPENEYE_Name 7-methyl-1~{H}-1,8-naphthyridin-4-one

SMILES c1cc(nc2c1c(=O)cc[nH]2)C

Canonical_SMILES Cc1ccc2c(n1)[nH]ccc2=O

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/h10H

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;s3s5;s2;d5;s7;s4s8;d7s8;d6;s1;s2;s3;s4;s9;s9;s9;s10;/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;2.614,2.0125,0;

Duplicates CHEMBL103553_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103553_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103553_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103553_t1.sdf

Formula	C₉H₈N₂O
MW	160.18
InChIKey	JVJJTRYGAHJGAZ-KZFATGLANA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	20
Number_Heavy_Atoms	12
Number_Rings	2
Number_Bonds	21
Rotat_Bonds	0
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	0.47
logP	1.2315
PSA	45.75
MR	47.3297
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	1.91172
PM7_Total_Energy_ev	-1881.00358
PM7_Electronic_Energy_ev	-9851.12338
PM7_Dipole_Debye	4.10903
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.115
PM7_LUMO_Energy_ev	-0.694
PM7_COSMO_Area_square_ang	186.2
PM7_COSMO_Volue_cubic_ang	186.12
PM7_Electron_Affinity_ev	0.694
PM7_Ionization_Energy_ev	9.115
PM7_Energy_Gap_ev	8.421
PM7_Global_Hardness_ev	4.2105
PM7_Global_Softness_ev	0.2375014843842774
PM7_Chemical_Potential_ev	-4.9045
PM7_Electronigativity_ev	4.9045
PM7_Back_Donation_Energy_ev	-1.052625
PM7_Electrophilicity_ev	2.8564446324664527
OPENEYE_Name	7-methyl-1~{H}-1,8-naphthyridin-4-one
SMILES	c1cc(nc2c1c(=O)cc[nH]2)C
Canonical_SMILES	Cc1ccc2c(n1)[nH]ccc2=O
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/h10H
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;s3s5;s2;d5;s7;s4s8;d7s8;d6;s1;s2;s3;s4;s9;s9;s9;s10;/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;2.614,2.0125,0;
Duplicates	CHEMBL103553_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103553_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103553_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103553_t1.sdf