CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL105469_t1 (5674)

Formula C₁₅H₁₁ClN₂O

MW 270.72

InChIKey ZBQNAMZDRCCHEF-GPQMBLKYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 30

Number_Heavy_Atoms 19

Number_Rings 3

Number_Bonds 32

Rotat_Bonds 1

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 2.95

logP 3.5519

PSA 45.75

MR 77.7757

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 17.10399

PM7_Total_Energy_ev -2925.27412

PM7_Electronic_Energy_ev -18946.13576

PM7_Dipole_Debye 3.55594

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.134

PM7_LUMO_Energy_ev -1.014

PM7_COSMO_Area_square_ang 280.19

PM7_COSMO_Volue_cubic_ang 302.42

PM7_Electron_Affinity_ev 1.014

PM7_Ionization_Energy_ev 9.134

PM7_Energy_Gap_ev 8.12

PM7_Global_Hardness_ev 4.06

PM7_Global_Softness_ev 0.24630541871921183

PM7_Chemical_Potential_ev -5.074

PM7_Electronigativity_ev 5.074

PM7_Back_Donation_Energy_ev -1.015

PM7_Electrophilicity_ev 3.170625123152709

OPENEYE_Name 2-(3-chlorophenyl)-5-methyl-1~{H}-1,8-naphthyridin-4-one

SMILES c1cc(cc(c1)Cl)c2cc(=O)c3c(ccnc3[nH]2)C

Canonical_SMILES Clc1cccc(c1)c1cc(=O)c2c([nH]1)nccc2C

InChI 1/C15H11ClN2O/c1-9-5-6-17-15-14(9)13(19)8-12(18-15)10-3-2-4-11(16)7-10/h2-8H,1H3,(H,17,18,19)/f/h18H

InChI_3D 1S/C15H11ClN2O/c1-9-5-6-17-15-14(9)13(19)8-12(18-15)10-3-2-4-11(16)7-10/h2-8H,1H3,(H,17,18,19)

AuxInfo 1/1/N:15,1,2,3,4,7,5,6,10,9,12,13,11,8,14,19,16,17,18/F:m/rA:30nCCCCCCCCCCCCCCCNNOClHHHHHHHHHHH/rB:d1;s1;;;;d4;;s2d5;s4d8;s6s8;d3s5;d6s9;s8;s10;s7d14;s13s14;d11;s12;s1;s2;s3;s4;s5;s6;s7;s15;s15;s15;s17;/rC:5.2268,2.9959,0;4.3603,2.4968,0;6.0954,2.49,0;;5.2221,.9908,0;3.4805,-.0073,0;0,1.0089,0;1.7371,0,0;4.3535,1.4968,0;.8707,-.4993,0;2.6039,-.5053,0;6.0974,1.4848,0;3.4848,1.0014,0;1.7414,1.0089,0;.8718,-1.4993,0;.8707,1.5185,0;2.6125,1.5125,0;2.5983,-1.5053,0;6.9615,.9815,0;5.228,3.4959,0;3.9282,2.7485,0;6.5286,2.7396,0;-.4326,-.2506,0;5.2186,.4908,0;3.9121,-.2597,0;-.4338,1.2576,0;1.3718,-1.4988,0;.3718,-1.4998,0;.8723,-1.9993,0;2.614,2.0125,0;

Duplicates CHEMBL105469_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105469_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105469_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105469_t1.sdf

Formula	C₁₅H₁₁ClN₂O
MW	270.72
InChIKey	ZBQNAMZDRCCHEF-GPQMBLKYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	30
Number_Heavy_Atoms	19
Number_Rings	3
Number_Bonds	32
Rotat_Bonds	1
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	2.95
logP	3.5519
PSA	45.75
MR	77.7757
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	17.10399
PM7_Total_Energy_ev	-2925.27412
PM7_Electronic_Energy_ev	-18946.13576
PM7_Dipole_Debye	3.55594
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.134
PM7_LUMO_Energy_ev	-1.014
PM7_COSMO_Area_square_ang	280.19
PM7_COSMO_Volue_cubic_ang	302.42
PM7_Electron_Affinity_ev	1.014
PM7_Ionization_Energy_ev	9.134
PM7_Energy_Gap_ev	8.12
PM7_Global_Hardness_ev	4.06
PM7_Global_Softness_ev	0.24630541871921183
PM7_Chemical_Potential_ev	-5.074
PM7_Electronigativity_ev	5.074
PM7_Back_Donation_Energy_ev	-1.015
PM7_Electrophilicity_ev	3.170625123152709
OPENEYE_Name	2-(3-chlorophenyl)-5-methyl-1~{H}-1,8-naphthyridin-4-one
SMILES	c1cc(cc(c1)Cl)c2cc(=O)c3c(ccnc3[nH]2)C
Canonical_SMILES	Clc1cccc(c1)c1cc(=O)c2c([nH]1)nccc2C
InChI	1/C15H11ClN2O/c1-9-5-6-17-15-14(9)13(19)8-12(18-15)10-3-2-4-11(16)7-10/h2-8H,1H3,(H,17,18,19)/f/h18H
InChI_3D	1S/C15H11ClN2O/c1-9-5-6-17-15-14(9)13(19)8-12(18-15)10-3-2-4-11(16)7-10/h2-8H,1H3,(H,17,18,19)
AuxInfo	1/1/N:15,1,2,3,4,7,5,6,10,9,12,13,11,8,14,19,16,17,18/F:m/rA:30nCCCCCCCCCCCCCCCNNOClHHHHHHHHHHH/rB:d1;s1;;;;d4;;s2d5;s4d8;s6s8;d3s5;d6s9;s8;s10;s7d14;s13s14;d11;s12;s1;s2;s3;s4;s5;s6;s7;s15;s15;s15;s17;/rC:5.2268,2.9959,0;4.3603,2.4968,0;6.0954,2.49,0;;5.2221,.9908,0;3.4805,-.0073,0;0,1.0089,0;1.7371,0,0;4.3535,1.4968,0;.8707,-.4993,0;2.6039,-.5053,0;6.0974,1.4848,0;3.4848,1.0014,0;1.7414,1.0089,0;.8718,-1.4993,0;.8707,1.5185,0;2.6125,1.5125,0;2.5983,-1.5053,0;6.9615,.9815,0;5.228,3.4959,0;3.9282,2.7485,0;6.5286,2.7396,0;-.4326,-.2506,0;5.2186,.4908,0;3.9121,-.2597,0;-.4338,1.2576,0;1.3718,-1.4988,0;.3718,-1.4998,0;.8723,-1.9993,0;2.614,2.0125,0;
Duplicates	CHEMBL105469_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105469_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105469_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105469_t1.sdf