CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5187367 (2529275)

Formula C₁₅H₁₁NO₂

MW 237.26

InChIKey YFGYEFLWWNTPMN-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 29

Number_Heavy_Atoms 18

Number_Rings 3

Number_Bonds 31

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 2.41

logP 2.9058

PSA 42.23

MR 71.1867

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 14.97568

PM7_Total_Energy_ev -2765.7985

PM7_Electronic_Energy_ev -17633.96641

PM7_Dipole_Debye 3.04241

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -8.786

PM7_LUMO_Energy_ev -0.56

PM7_COSMO_Area_square_ang 256.91

PM7_COSMO_Volue_cubic_ang 277.3

PM7_Electron_Affinity_ev 0.56

PM7_Ionization_Energy_ev 8.786

PM7_Energy_Gap_ev 8.226

PM7_Global_Hardness_ev 4.113

PM7_Global_Softness_ev 0.24313153415998054

PM7_Chemical_Potential_ev -4.673

PM7_Electronigativity_ev 4.673

PM7_Back_Donation_Energy_ev -1.02825

PM7_Electrophilicity_ev 2.654623024556285

OPENEYE_Name 2-hydroxy-3-phenyl-isoquinolin-1-one

SMILES c1ccc(cc1)c2cc3ccccc3c(=O)n2O

Canonical_SMILES O=c1n(O)c(cc2c1cccc2)c1ccccc1

InChI 1/C15H11NO2/c17-15-13-9-5-4-8-12(13)10-14(16(15)18)11-6-2-1-3-7-11/h1-10,18H

InChI_3D 1S/C15H11NO2/c17-15-13-9-5-4-8-12(13)10-14(16(15)18)11-6-2-1-3-7-11/h1-10,18H

AuxInfo 1/0/N:1,2,3,4,5,6,7,8,9,13,10,11,12,14,15,16,17,18/E:(2,3)(6,7)/rA:29nCCCCCCCCCCCCCCCNOOHHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;s4;s5;d6s7;d8;d9s11;s11;s10d13;s12;s14s15;d15;s16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s13;s18;/rC:6.0791,-1.5271,0;5.2117,-2.0248,0;6.0876,-.5271,0;;0,1.0089,0;4.344,-1.5173,0;5.2199,-.0196,0;.8707,-.4993,0;.8707,1.5185,0;4.3437,-.5122,0;1.7371,0,0;1.7414,1.0089,0;2.6039,-.5053,0;3.4805,-.0073,0;2.6125,1.5125,0;3.4848,1.0014,0;2.6154,2.5125,0;4.3535,1.4968,0;6.5107,-1.7795,0;5.2096,-2.5248,0;6.5224,-.2802,0;-.4326,-.2506,0;-.4338,1.2576,0;3.9103,-1.7661,0;5.2242,.4803,0;.8712,-.9993,0;.8707,2.0185,0;2.6011,-1.0053,0;4.3561,1.9968,0;

Duplicates CHEMBL5187367

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187367.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187367.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187367.sdf

Formula	C₁₅H₁₁NO₂
MW	237.26
InChIKey	YFGYEFLWWNTPMN-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	29
Number_Heavy_Atoms	18
Number_Rings	3
Number_Bonds	31
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	2.41
logP	2.9058
PSA	42.23
MR	71.1867
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	14.97568
PM7_Total_Energy_ev	-2765.7985
PM7_Electronic_Energy_ev	-17633.96641
PM7_Dipole_Debye	3.04241
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-8.786
PM7_LUMO_Energy_ev	-0.56
PM7_COSMO_Area_square_ang	256.91
PM7_COSMO_Volue_cubic_ang	277.3
PM7_Electron_Affinity_ev	0.56
PM7_Ionization_Energy_ev	8.786
PM7_Energy_Gap_ev	8.226
PM7_Global_Hardness_ev	4.113
PM7_Global_Softness_ev	0.24313153415998054
PM7_Chemical_Potential_ev	-4.673
PM7_Electronigativity_ev	4.673
PM7_Back_Donation_Energy_ev	-1.02825
PM7_Electrophilicity_ev	2.654623024556285
OPENEYE_Name	2-hydroxy-3-phenyl-isoquinolin-1-one
SMILES	c1ccc(cc1)c2cc3ccccc3c(=O)n2O
Canonical_SMILES	O=c1n(O)c(cc2c1cccc2)c1ccccc1
InChI	1/C15H11NO2/c17-15-13-9-5-4-8-12(13)10-14(16(15)18)11-6-2-1-3-7-11/h1-10,18H
InChI_3D	1S/C15H11NO2/c17-15-13-9-5-4-8-12(13)10-14(16(15)18)11-6-2-1-3-7-11/h1-10,18H
AuxInfo	1/0/N:1,2,3,4,5,6,7,8,9,13,10,11,12,14,15,16,17,18/E:(2,3)(6,7)/rA:29nCCCCCCCCCCCCCCCNOOHHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;s4;s5;d6s7;d8;d9s11;s11;s10d13;s12;s14s15;d15;s16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s13;s18;/rC:6.0791,-1.5271,0;5.2117,-2.0248,0;6.0876,-.5271,0;;0,1.0089,0;4.344,-1.5173,0;5.2199,-.0196,0;.8707,-.4993,0;.8707,1.5185,0;4.3437,-.5122,0;1.7371,0,0;1.7414,1.0089,0;2.6039,-.5053,0;3.4805,-.0073,0;2.6125,1.5125,0;3.4848,1.0014,0;2.6154,2.5125,0;4.3535,1.4968,0;6.5107,-1.7795,0;5.2096,-2.5248,0;6.5224,-.2802,0;-.4326,-.2506,0;-.4338,1.2576,0;3.9103,-1.7661,0;5.2242,.4803,0;.8712,-.9993,0;.8707,2.0185,0;2.6011,-1.0053,0;4.3561,1.9968,0;
Duplicates	CHEMBL5187367
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187367.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187367.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187367.sdf