CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI193658 (106970)

Formula C₉H₆O₂

MW 146.15

InChIKey ADDZHRRCUWNSCS-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 17

Number_Heavy_Atoms 11

Number_Rings 2

Number_Bonds 18

Rotat_Bonds 1

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 2

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 1.8

logP 2.2453

PSA 30.21

MR 41.6015

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -13.46264

PM7_Total_Energy_ev -1775.40517

PM7_Electronic_Energy_ev -8359.03367

PM7_Dipole_Debye 3.22516

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.46

PM7_LUMO_Energy_ev -1.211

PM7_COSMO_Area_square_ang 173.52

PM7_COSMO_Volue_cubic_ang 170.2

PM7_Electron_Affinity_ev 1.211

PM7_Ionization_Energy_ev 9.46

PM7_Energy_Gap_ev 8.249

PM7_Global_Hardness_ev 4.1245

PM7_Global_Softness_ev 0.24245363074312037

PM7_Chemical_Potential_ev -5.3355

PM7_Electronigativity_ev 5.3355

PM7_Back_Donation_Energy_ev -1.031125

PM7_Electrophilicity_ev 3.451031670505516

OPENEYE_Name benzofuran-2-carbaldehyde

SMILES c1ccc2c(c1)cc(o2)C=O

Canonical_SMILES O=Cc1cc2c(o1)cccc2

InChI 1/C9H6O2/c10-6-8-5-7-3-1-2-4-9(7)11-8/h1-6H

InChI_3D 1S/C9H6O2/c10-6-8-5-7-3-1-2-4-9(7)11-8/h1-6H

AuxInfo 1/0/N:1,2,3,4,5,9,6,8,7,10,11/rA:17nCCCCCCCCCOOHHHHHH/rB:d1;s1;s2;;d3s5;d4s6;d5;s8;d9;s7s8;s1;s2;s3;s4;s5;s9;/rC:;0,1.0058,0;.868,-.4978,0;.868,1.5138,0;2.6938,-.3125,0;1.736,-.0012,0;1.736,1.0058,0;3.2858,.5023,0;4.2858,.5024,0;4.7858,-.3636,0;2.6938,1.3169,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;.868,2.0138,0;2.8483,-.788,0;4.5358,.9354,0;

Duplicates ChEBI193658

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193658.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193658.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193658.sdf

Formula	C₉H₆O₂
MW	146.15
InChIKey	ADDZHRRCUWNSCS-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	17
Number_Heavy_Atoms	11
Number_Rings	2
Number_Bonds	18
Rotat_Bonds	1
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	2
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	1.8
logP	2.2453
PSA	30.21
MR	41.6015
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-13.46264
PM7_Total_Energy_ev	-1775.40517
PM7_Electronic_Energy_ev	-8359.03367
PM7_Dipole_Debye	3.22516
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.46
PM7_LUMO_Energy_ev	-1.211
PM7_COSMO_Area_square_ang	173.52
PM7_COSMO_Volue_cubic_ang	170.2
PM7_Electron_Affinity_ev	1.211
PM7_Ionization_Energy_ev	9.46
PM7_Energy_Gap_ev	8.249
PM7_Global_Hardness_ev	4.1245
PM7_Global_Softness_ev	0.24245363074312037
PM7_Chemical_Potential_ev	-5.3355
PM7_Electronigativity_ev	5.3355
PM7_Back_Donation_Energy_ev	-1.031125
PM7_Electrophilicity_ev	3.451031670505516
OPENEYE_Name	benzofuran-2-carbaldehyde
SMILES	c1ccc2c(c1)cc(o2)C=O
Canonical_SMILES	O=Cc1cc2c(o1)cccc2
InChI	1/C9H6O2/c10-6-8-5-7-3-1-2-4-9(7)11-8/h1-6H
InChI_3D	1S/C9H6O2/c10-6-8-5-7-3-1-2-4-9(7)11-8/h1-6H
AuxInfo	1/0/N:1,2,3,4,5,9,6,8,7,10,11/rA:17nCCCCCCCCCOOHHHHHH/rB:d1;s1;s2;;d3s5;d4s6;d5;s8;d9;s7s8;s1;s2;s3;s4;s5;s9;/rC:;0,1.0058,0;.868,-.4978,0;.868,1.5138,0;2.6938,-.3125,0;1.736,-.0012,0;1.736,1.0058,0;3.2858,.5023,0;4.2858,.5024,0;4.7858,-.3636,0;2.6938,1.3169,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;.868,2.0138,0;2.8483,-.788,0;4.5358,.9354,0;
Duplicates	ChEBI193658
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193658.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193658.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193658.sdf