CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL104999_t1 (5201)

Formula C₁₅H₁₃N₃O

MW 251.29

InChIKey CZXAHGMAYCNGTM-GPQMBLKYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 32

Number_Heavy_Atoms 19

Number_Rings 3

Number_Bonds 34

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 4

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 1.5

logP 3.0619

PSA 71.77

MR 77.1701

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 22.96004

PM7_Total_Energy_ev -2871.77029

PM7_Electronic_Energy_ev -18849.12956

PM7_Dipole_Debye 5.80939

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.763

PM7_LUMO_Energy_ev -0.555

PM7_COSMO_Area_square_ang 279.09

PM7_COSMO_Volue_cubic_ang 294.55

PM7_Electron_Affinity_ev 0.555

PM7_Ionization_Energy_ev 8.763

PM7_Energy_Gap_ev 8.208

PM7_Global_Hardness_ev 4.104

PM7_Global_Softness_ev 0.24366471734892786

PM7_Chemical_Potential_ev -4.659

PM7_Electronigativity_ev 4.659

PM7_Back_Donation_Energy_ev -1.026

PM7_Electrophilicity_ev 2.6445274122807017

OPENEYE_Name 2-(4-aminophenyl)-7-methyl-1~{H}-1,8-naphthyridin-4-one

SMILES c1cc(nc2c1c(=O)cc([nH]2)c3ccc(cc3)N)C

Canonical_SMILES Nc1ccc(cc1)c1cc(=O)c2c([nH]1)nc(cc2)C

InChI 1/C15H13N3O/c1-9-2-7-12-14(19)8-13(18-15(12)17-9)10-3-5-11(16)6-4-10/h2-8H,16H2,1H3,(H,17,18,19)/f/h18H

InChI_3D 1S/C15H13N3O/c1-9-2-7-12-14(19)8-13(18-15(12)17-9)10-3-5-11(16)6-4-10/h2-8H,16H2,1H3,(H,17,18,19)

AuxInfo 1/1/N:15,6,2,3,4,5,1,7,13,9,10,8,12,11,14,18,17,16,19/E:(3,4)(5,6)/F:m/E:m/rA:32nCCCCCCCCCCCCCCCNNNOHHHHHHHHHHHHH/rB:;;d2;s3;d1;;s1;s2d3;s4d5;s7s8;d7s9;s6;d8;s13;s12s14;d13s14;s10;d11;s1;s2;s3;s4;s5;s6;s7;s15;s15;s15;s16;s18;s18;/rC:.8707,-.4993,0;4.3559,2.4968,0;5.2154,.9896,0;5.2291,2.9948,0;6.0886,1.4876,0;;3.4805,-.0073,0;1.7371,0,0;4.3535,1.4968,0;6.0999,2.4927,0;2.6039,-.5053,0;3.4848,1.0014,0;0,1.0089,0;1.7414,1.0089,0;-.8675,1.5063,0;2.6125,1.5125,0;.8707,1.5185,0;6.9686,2.988,0;2.5983,-1.5053,0;.8712,-.9993,0;3.9239,2.7485,0;5.212,.4897,0;5.2303,3.4947,0;6.5195,1.234,0;-.4326,-.2506,0;3.9121,-.2597,0;-.6188,1.9401,0;-1.1162,1.0726,0;-1.3013,1.755,0;2.614,2.0125,0;6.9712,3.488,0;7.4002,2.7357,0;

Duplicates CHEMBL104999_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104999_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104999_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104999_t1.sdf

Formula	C₁₅H₁₃N₃O
MW	251.29
InChIKey	CZXAHGMAYCNGTM-GPQMBLKYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	32
Number_Heavy_Atoms	19
Number_Rings	3
Number_Bonds	34
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	4
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	1.5
logP	3.0619
PSA	71.77
MR	77.1701
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	22.96004
PM7_Total_Energy_ev	-2871.77029
PM7_Electronic_Energy_ev	-18849.12956
PM7_Dipole_Debye	5.80939
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.763
PM7_LUMO_Energy_ev	-0.555
PM7_COSMO_Area_square_ang	279.09
PM7_COSMO_Volue_cubic_ang	294.55
PM7_Electron_Affinity_ev	0.555
PM7_Ionization_Energy_ev	8.763
PM7_Energy_Gap_ev	8.208
PM7_Global_Hardness_ev	4.104
PM7_Global_Softness_ev	0.24366471734892786
PM7_Chemical_Potential_ev	-4.659
PM7_Electronigativity_ev	4.659
PM7_Back_Donation_Energy_ev	-1.026
PM7_Electrophilicity_ev	2.6445274122807017
OPENEYE_Name	2-(4-aminophenyl)-7-methyl-1~{H}-1,8-naphthyridin-4-one
SMILES	c1cc(nc2c1c(=O)cc([nH]2)c3ccc(cc3)N)C
Canonical_SMILES	Nc1ccc(cc1)c1cc(=O)c2c([nH]1)nc(cc2)C
InChI	1/C15H13N3O/c1-9-2-7-12-14(19)8-13(18-15(12)17-9)10-3-5-11(16)6-4-10/h2-8H,16H2,1H3,(H,17,18,19)/f/h18H
InChI_3D	1S/C15H13N3O/c1-9-2-7-12-14(19)8-13(18-15(12)17-9)10-3-5-11(16)6-4-10/h2-8H,16H2,1H3,(H,17,18,19)
AuxInfo	1/1/N:15,6,2,3,4,5,1,7,13,9,10,8,12,11,14,18,17,16,19/E:(3,4)(5,6)/F:m/E:m/rA:32nCCCCCCCCCCCCCCCNNNOHHHHHHHHHHHHH/rB:;;d2;s3;d1;;s1;s2d3;s4d5;s7s8;d7s9;s6;d8;s13;s12s14;d13s14;s10;d11;s1;s2;s3;s4;s5;s6;s7;s15;s15;s15;s16;s18;s18;/rC:.8707,-.4993,0;4.3559,2.4968,0;5.2154,.9896,0;5.2291,2.9948,0;6.0886,1.4876,0;;3.4805,-.0073,0;1.7371,0,0;4.3535,1.4968,0;6.0999,2.4927,0;2.6039,-.5053,0;3.4848,1.0014,0;0,1.0089,0;1.7414,1.0089,0;-.8675,1.5063,0;2.6125,1.5125,0;.8707,1.5185,0;6.9686,2.988,0;2.5983,-1.5053,0;.8712,-.9993,0;3.9239,2.7485,0;5.212,.4897,0;5.2303,3.4947,0;6.5195,1.234,0;-.4326,-.2506,0;3.9121,-.2597,0;-.6188,1.9401,0;-1.1162,1.0726,0;-1.3013,1.755,0;2.614,2.0125,0;6.9712,3.488,0;7.4002,2.7357,0;
Duplicates	CHEMBL104999_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104999_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104999_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104999_t1.sdf