CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL100758 (800)

Formula C₉H₉NO₂

MW 163.18

InChIKey MFBKBTMVISFSOJ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 21

Number_Heavy_Atoms 12

Number_Rings 2

Number_Bonds 22

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 0.79

logP 1.012

PSA 40.54

MR 47.029

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -24.21173

PM7_Total_Energy_ev -2002.37125

PM7_Electronic_Energy_ev -10575.47022

PM7_Dipole_Debye 4.30099

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.086

PM7_LUMO_Energy_ev -0.593

PM7_COSMO_Area_square_ang 184.61

PM7_COSMO_Volue_cubic_ang 188.49

PM7_Electron_Affinity_ev 0.593

PM7_Ionization_Energy_ev 9.086

PM7_Energy_Gap_ev 8.493

PM7_Global_Hardness_ev 4.2465

PM7_Global_Softness_ev 0.23548804898151418

PM7_Chemical_Potential_ev -4.8395

PM7_Electronigativity_ev 4.8395

PM7_Back_Donation_Energy_ev -1.061625

PM7_Electrophilicity_ev 2.7576545684681504

OPENEYE_Name 2-hydroxy-3,4-dihydroisoquinolin-1-one

SMILES c1ccc2c(c1)C(=O)N(CC2)O

Canonical_SMILES ON1CCc2c(C1=O)cccc2

InChI 1/C9H9NO2/c11-9-8-4-2-1-3-7(8)5-6-10(9)12/h1-4,12H,5-6H2

InChI_3D 1S/C9H9NO2/c11-9-8-4-2-1-3-7(8)5-6-10(9)12/h1-4,12H,5-6H2

AuxInfo 1/0/N:2,1,4,3,8,9,6,5,7,10,11,12/rA:21nCCCCCCCCCNOOHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s5;s6;s8;s7s9;d7;s10;s1;s2;s3;s4;s8;s8;s9;s9;s12;/rC:0,1.0089,0;;.8707,1.5185,0;.8707,-.4993,0;1.7414,1.0089,0;1.7371,0,0;2.6125,1.5125,0;2.6039,-.5053,0;3.4805,-.0073,0;3.4848,1.0014,0;2.6154,2.5125,0;4.3535,1.4968,0;-.4338,1.2576,0;-.4326,-.2506,0;.8707,2.0185,0;.8712,-.9993,0;2.923,-.8903,0;2.2806,-.8867,0;3.9733,.077,0;3.6487,-.4782,0;4.3561,1.9968,0;

Duplicates CHEMBL100758

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100758.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100758.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100758.sdf

Formula	C₉H₉NO₂
MW	163.18
InChIKey	MFBKBTMVISFSOJ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	21
Number_Heavy_Atoms	12
Number_Rings	2
Number_Bonds	22
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	0.79
logP	1.012
PSA	40.54
MR	47.029
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-24.21173
PM7_Total_Energy_ev	-2002.37125
PM7_Electronic_Energy_ev	-10575.47022
PM7_Dipole_Debye	4.30099
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.086
PM7_LUMO_Energy_ev	-0.593
PM7_COSMO_Area_square_ang	184.61
PM7_COSMO_Volue_cubic_ang	188.49
PM7_Electron_Affinity_ev	0.593
PM7_Ionization_Energy_ev	9.086
PM7_Energy_Gap_ev	8.493
PM7_Global_Hardness_ev	4.2465
PM7_Global_Softness_ev	0.23548804898151418
PM7_Chemical_Potential_ev	-4.8395
PM7_Electronigativity_ev	4.8395
PM7_Back_Donation_Energy_ev	-1.061625
PM7_Electrophilicity_ev	2.7576545684681504
OPENEYE_Name	2-hydroxy-3,4-dihydroisoquinolin-1-one
SMILES	c1ccc2c(c1)C(=O)N(CC2)O
Canonical_SMILES	ON1CCc2c(C1=O)cccc2
InChI	1/C9H9NO2/c11-9-8-4-2-1-3-7(8)5-6-10(9)12/h1-4,12H,5-6H2
InChI_3D	1S/C9H9NO2/c11-9-8-4-2-1-3-7(8)5-6-10(9)12/h1-4,12H,5-6H2
AuxInfo	1/0/N:2,1,4,3,8,9,6,5,7,10,11,12/rA:21nCCCCCCCCCNOOHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s5;s6;s8;s7s9;d7;s10;s1;s2;s3;s4;s8;s8;s9;s9;s12;/rC:0,1.0089,0;;.8707,1.5185,0;.8707,-.4993,0;1.7414,1.0089,0;1.7371,0,0;2.6125,1.5125,0;2.6039,-.5053,0;3.4805,-.0073,0;3.4848,1.0014,0;2.6154,2.5125,0;4.3535,1.4968,0;-.4338,1.2576,0;-.4326,-.2506,0;.8707,2.0185,0;.8712,-.9993,0;2.923,-.8903,0;2.2806,-.8867,0;3.9733,.077,0;3.6487,-.4782,0;4.3561,1.9968,0;
Duplicates	CHEMBL100758
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100758.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100758.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100758.sdf