CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL102738 (2860)

Formula C₁₀H₁₁NO₂

MW 177.2

InChIKey XHKXYVRULOMTOW-WXRBYKJCNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 24

Number_Heavy_Atoms 13

Number_Rings 2

Number_Bonds 25

Rotat_Bonds 1

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 0.82

logP 1.7179

PSA 38.33

MR 53.0337

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -63.57563

PM7_Total_Energy_ev -2153.84278

PM7_Electronic_Energy_ev -11853.64637

PM7_Dipole_Debye 4.30022

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.568

PM7_LUMO_Energy_ev -0.259

PM7_COSMO_Area_square_ang 205.47

PM7_COSMO_Volue_cubic_ang 208.93

PM7_Electron_Affinity_ev 0.259

PM7_Ionization_Energy_ev 8.568

PM7_Energy_Gap_ev 8.309

PM7_Global_Hardness_ev 4.1545

PM7_Global_Softness_ev 0.2407028523288001

PM7_Chemical_Potential_ev -4.4135

PM7_Electronigativity_ev 4.4135

PM7_Back_Donation_Energy_ev -1.038625

PM7_Electrophilicity_ev 2.344323294018534

OPENEYE_Name 6-methoxy-3,4-dihydro-1~{H}-quinolin-2-one

SMILES c1cc(cc2c1NC(=O)CC2)OC

Canonical_SMILES COc1ccc2c(c1)CCC(=O)N2

InChI 1/C10H11NO2/c1-13-8-3-4-9-7(6-8)2-5-10(12)11-9/h3-4,6H,2,5H2,1H3,(H,11,12)/f/h11H

InChI_3D 1S/C10H11NO2/c1-13-8-3-4-9-7(6-8)2-5-10(12)11-9/h3-4,6H,2,5H2,1H3,(H,11,12)

AuxInfo 1/1/N:10,8,2,1,9,3,4,6,5,7,11,12,13/F:m/rA:24nCCCCCCCCCCNOOHHHHHHHHHHH/rB:d1;;s3;s1d4;s2d3;;s4;s7s8;;s5s7;d7;s6s10;s1;s2;s3;s8;s8;s9;s9;s10;s10;s10;s11;/rC:.8707,1.5185,0;0,1.0089,0;.8707,-.4993,0;1.7371,0,0;1.7414,1.0089,0;;3.4848,1.0014,0;2.6039,-.5053,0;3.4805,-.0073,0;-1.732,-.0025,0;2.6125,1.5125,0;4.3535,1.4968,0;-.8653,-.5013,0;.8707,2.0185,0;-.4338,1.2576,0;.8712,-.9993,0;2.923,-.8903,0;2.2806,-.8867,0;3.9733,.077,0;3.6487,-.4782,0;-1.9814,-.4359,0;-2.1654,.2468,0;-1.4827,.4308,0;2.614,2.0125,0;

Duplicates CHEMBL102738

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102738.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102738.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102738.sdf

Formula	C₁₀H₁₁NO₂
MW	177.2
InChIKey	XHKXYVRULOMTOW-WXRBYKJCNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	24
Number_Heavy_Atoms	13
Number_Rings	2
Number_Bonds	25
Rotat_Bonds	1
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	0.82
logP	1.7179
PSA	38.33
MR	53.0337
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-63.57563
PM7_Total_Energy_ev	-2153.84278
PM7_Electronic_Energy_ev	-11853.64637
PM7_Dipole_Debye	4.30022
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.568
PM7_LUMO_Energy_ev	-0.259
PM7_COSMO_Area_square_ang	205.47
PM7_COSMO_Volue_cubic_ang	208.93
PM7_Electron_Affinity_ev	0.259
PM7_Ionization_Energy_ev	8.568
PM7_Energy_Gap_ev	8.309
PM7_Global_Hardness_ev	4.1545
PM7_Global_Softness_ev	0.2407028523288001
PM7_Chemical_Potential_ev	-4.4135
PM7_Electronigativity_ev	4.4135
PM7_Back_Donation_Energy_ev	-1.038625
PM7_Electrophilicity_ev	2.344323294018534
OPENEYE_Name	6-methoxy-3,4-dihydro-1~{H}-quinolin-2-one
SMILES	c1cc(cc2c1NC(=O)CC2)OC
Canonical_SMILES	COc1ccc2c(c1)CCC(=O)N2
InChI	1/C10H11NO2/c1-13-8-3-4-9-7(6-8)2-5-10(12)11-9/h3-4,6H,2,5H2,1H3,(H,11,12)/f/h11H
InChI_3D	1S/C10H11NO2/c1-13-8-3-4-9-7(6-8)2-5-10(12)11-9/h3-4,6H,2,5H2,1H3,(H,11,12)
AuxInfo	1/1/N:10,8,2,1,9,3,4,6,5,7,11,12,13/F:m/rA:24nCCCCCCCCCCNOOHHHHHHHHHHH/rB:d1;;s3;s1d4;s2d3;;s4;s7s8;;s5s7;d7;s6s10;s1;s2;s3;s8;s8;s9;s9;s10;s10;s10;s11;/rC:.8707,1.5185,0;0,1.0089,0;.8707,-.4993,0;1.7371,0,0;1.7414,1.0089,0;;3.4848,1.0014,0;2.6039,-.5053,0;3.4805,-.0073,0;-1.732,-.0025,0;2.6125,1.5125,0;4.3535,1.4968,0;-.8653,-.5013,0;.8707,2.0185,0;-.4338,1.2576,0;.8712,-.9993,0;2.923,-.8903,0;2.2806,-.8867,0;3.9733,.077,0;3.6487,-.4782,0;-1.9814,-.4359,0;-2.1654,.2468,0;-1.4827,.4308,0;2.614,2.0125,0;
Duplicates	CHEMBL102738
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102738.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102738.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102738.sdf