CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI18350 (6979)

Formula C₉H₇NO

MW 145.16

InChIKey VDBNYAPERZTOOF-KZFATGLANA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 18

Number_Heavy_Atoms 11

Number_Rings 2

Number_Bonds 19

Rotat_Bonds 0

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 2

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 1.33

logP 1.5281

PSA 32.86

MR 44.5687

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -5.54777

PM7_Total_Energy_ev -1681.43918

PM7_Electronic_Energy_ev -8409.73258

PM7_Dipole_Debye 3.37424

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -8.964

PM7_LUMO_Energy_ev -0.499

PM7_COSMO_Area_square_ang 170.74

PM7_COSMO_Volue_cubic_ang 170.15

PM7_Electron_Affinity_ev 0.499

PM7_Ionization_Energy_ev 8.964

PM7_Energy_Gap_ev 8.465

PM7_Global_Hardness_ev 4.2325

PM7_Global_Softness_ev 0.23626698168930893

PM7_Chemical_Potential_ev -4.7315

PM7_Electronigativity_ev 4.7315

PM7_Back_Donation_Energy_ev -1.058125

PM7_Electrophilicity_ev 2.64466535735381

OPENEYE_Name 2~{H}-isoquinolin-1-one

SMILES c1ccc2c(c1)cc[nH]c2=O

Canonical_SMILES O=c1[nH]ccc2c1cccc2

InChI 1/C9H7NO/c11-9-8-4-2-1-3-7(8)5-6-10-9/h1-6H,(H,10,11)/f/h10H

InChI_3D 1S/C9H7NO/c11-9-8-4-2-1-3-7(8)5-6-10-9/h1-6H,(H,10,11)

AuxInfo 1/1/N:1,2,3,4,7,8,5,6,9,10,11/F:m/rA:18nCCCCCCCCCNOHHHHHHH/rB:d1;s1;s2;d3;d4s5;s5;d7;s6;s8s9;d9;s1;s2;s3;s4;s7;s8;s10;/rC:;0,1.0089,0;.8707,-.4993,0;.8707,1.5185,0;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;-.4326,-.2506,0;-.4338,1.2576,0;.8712,-.9993,0;.8707,2.0185,0;2.6011,-1.0053,0;3.9121,-.2597,0;3.9191,1.2491,0;

Duplicates ChEBI18350

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018250-0000018499/ChEBI18350.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018250-0000018499/ChEBI18350.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018250-0000018499/ChEBI18350.sdf

Formula	C₉H₇NO
MW	145.16
InChIKey	VDBNYAPERZTOOF-KZFATGLANA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	18
Number_Heavy_Atoms	11
Number_Rings	2
Number_Bonds	19
Rotat_Bonds	0
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	2
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	1.33
logP	1.5281
PSA	32.86
MR	44.5687
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-5.54777
PM7_Total_Energy_ev	-1681.43918
PM7_Electronic_Energy_ev	-8409.73258
PM7_Dipole_Debye	3.37424
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-8.964
PM7_LUMO_Energy_ev	-0.499
PM7_COSMO_Area_square_ang	170.74
PM7_COSMO_Volue_cubic_ang	170.15
PM7_Electron_Affinity_ev	0.499
PM7_Ionization_Energy_ev	8.964
PM7_Energy_Gap_ev	8.465
PM7_Global_Hardness_ev	4.2325
PM7_Global_Softness_ev	0.23626698168930893
PM7_Chemical_Potential_ev	-4.7315
PM7_Electronigativity_ev	4.7315
PM7_Back_Donation_Energy_ev	-1.058125
PM7_Electrophilicity_ev	2.64466535735381
OPENEYE_Name	2~{H}-isoquinolin-1-one
SMILES	c1ccc2c(c1)cc[nH]c2=O
Canonical_SMILES	O=c1[nH]ccc2c1cccc2
InChI	1/C9H7NO/c11-9-8-4-2-1-3-7(8)5-6-10-9/h1-6H,(H,10,11)/f/h10H
InChI_3D	1S/C9H7NO/c11-9-8-4-2-1-3-7(8)5-6-10-9/h1-6H,(H,10,11)
AuxInfo	1/1/N:1,2,3,4,7,8,5,6,9,10,11/F:m/rA:18nCCCCCCCCCNOHHHHHHH/rB:d1;s1;s2;d3;d4s5;s5;d7;s6;s8s9;d9;s1;s2;s3;s4;s7;s8;s10;/rC:;0,1.0089,0;.8707,-.4993,0;.8707,1.5185,0;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;-.4326,-.2506,0;-.4338,1.2576,0;.8712,-.9993,0;.8707,2.0185,0;2.6011,-1.0053,0;3.9121,-.2597,0;3.9191,1.2491,0;
Duplicates	ChEBI18350
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018250-0000018499/ChEBI18350.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018250-0000018499/ChEBI18350.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018250-0000018499/ChEBI18350.sdf