CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI34023 (10613)

Formula C₈H₆N₂O

MW 146.15

InChIKey IJAPPYDYQCXOEF-KZFATGLANA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 17

Number_Heavy_Atoms 11

Number_Rings 2

Number_Bonds 18

Rotat_Bonds 0

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 0.74

logP 0.9231

PSA 45.75

MR 42.3637

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 16.22761

PM7_Total_Energy_ev -1730.65061

PM7_Electronic_Energy_ev -8482.10664

PM7_Dipole_Debye 3.53869

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.533

PM7_LUMO_Energy_ev -0.959

PM7_COSMO_Area_square_ang 166.52

PM7_COSMO_Volue_cubic_ang 164.91

PM7_Electron_Affinity_ev 0.959

PM7_Ionization_Energy_ev 9.533

PM7_Energy_Gap_ev 8.574

PM7_Global_Hardness_ev 4.287

PM7_Global_Softness_ev 0.2332633543270352

PM7_Chemical_Potential_ev -5.246

PM7_Electronigativity_ev 5.246

PM7_Back_Donation_Energy_ev -1.07175

PM7_Electrophilicity_ev 3.209763937485421

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

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

Canonical_SMILES O=c1[nH]ncc2c1cccc2

InChI 1/C8H6N2O/c11-8-7-4-2-1-3-6(7)5-9-10-8/h1-5H,(H,10,11)/f/h10H

InChI_3D 1S/C8H6N2O/c11-8-7-4-2-1-3-6(7)5-9-10-8/h1-5H,(H,10,11)

AuxInfo 1/1/N:1,2,3,4,7,5,6,8,9,10,11/F:m/rA:17nCCCCCCCCNNOHHHHHH/rB:d1;s1;s2;d3;d4s5;s5;s6;d7;s8s9;d8;s1;s2;s3;s4;s7;s10;/rC:;0,1.0057,0;.8679,-.4978,0;.8679,1.5135,0;1.7371,0,0;1.7358,1.0057,0;2.6038,-.4989,0;2.6012,1.5124,0;3.4748,.0022,0;3.4735,1.0079,0;2.5985,2.5124,0;-.4327,-.2506,0;-.4337,1.2544,0;.8677,-.9978,0;.8679,2.0135,0;2.6037,-.9989,0;3.9064,1.258,0;

Duplicates ChEBI34023

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034000-0000034249/ChEBI34023.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034000-0000034249/ChEBI34023.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034000-0000034249/ChEBI34023.sdf

Formula	C₈H₆N₂O
MW	146.15
InChIKey	IJAPPYDYQCXOEF-KZFATGLANA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	17
Number_Heavy_Atoms	11
Number_Rings	2
Number_Bonds	18
Rotat_Bonds	0
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	0.74
logP	0.9231
PSA	45.75
MR	42.3637
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	16.22761
PM7_Total_Energy_ev	-1730.65061
PM7_Electronic_Energy_ev	-8482.10664
PM7_Dipole_Debye	3.53869
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.533
PM7_LUMO_Energy_ev	-0.959
PM7_COSMO_Area_square_ang	166.52
PM7_COSMO_Volue_cubic_ang	164.91
PM7_Electron_Affinity_ev	0.959
PM7_Ionization_Energy_ev	9.533
PM7_Energy_Gap_ev	8.574
PM7_Global_Hardness_ev	4.287
PM7_Global_Softness_ev	0.2332633543270352
PM7_Chemical_Potential_ev	-5.246
PM7_Electronigativity_ev	5.246
PM7_Back_Donation_Energy_ev	-1.07175
PM7_Electrophilicity_ev	3.209763937485421
OPENEYE_Name	2~{H}-phthalazin-1-one
SMILES	c1ccc2c(c1)cn[nH]c2=O
Canonical_SMILES	O=c1[nH]ncc2c1cccc2
InChI	1/C8H6N2O/c11-8-7-4-2-1-3-6(7)5-9-10-8/h1-5H,(H,10,11)/f/h10H
InChI_3D	1S/C8H6N2O/c11-8-7-4-2-1-3-6(7)5-9-10-8/h1-5H,(H,10,11)
AuxInfo	1/1/N:1,2,3,4,7,5,6,8,9,10,11/F:m/rA:17nCCCCCCCCNNOHHHHHH/rB:d1;s1;s2;d3;d4s5;s5;s6;d7;s8s9;d8;s1;s2;s3;s4;s7;s10;/rC:;0,1.0057,0;.8679,-.4978,0;.8679,1.5135,0;1.7371,0,0;1.7358,1.0057,0;2.6038,-.4989,0;2.6012,1.5124,0;3.4748,.0022,0;3.4735,1.0079,0;2.5985,2.5124,0;-.4327,-.2506,0;-.4337,1.2544,0;.8677,-.9978,0;.8679,2.0135,0;2.6037,-.9989,0;3.9064,1.258,0;
Duplicates	ChEBI34023
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034000-0000034249/ChEBI34023.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034000-0000034249/ChEBI34023.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034000-0000034249/ChEBI34023.sdf