CompChem-Database: compound details

CompChem-Database: details for selected entry

DB04179 (4484)

Formula C₈H₆O

MW 118.13

InChIKey IANQTJSKSUMEQM-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 15

Number_Heavy_Atoms 9

Number_Rings 2

Number_Bonds 16

Rotat_Bonds 0

Unbranched_Chain 0

Chiral_Centers 0

ONatoms 1

HB_Donor 0

HB_Acceptor 0

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 1

Lipinski_Violations 0

XLogP3 0

XLogP 2.19

logP 2.4328

PSA 13.14

MR 36.214

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 12.26442

PM7_Total_Energy_ev -1357.70075

PM7_Electronic_Energy_ev -6164.99797

PM7_Dipole_Debye 0.37909

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.083

PM7_LUMO_Energy_ev -0.385

PM7_COSMO_Area_square_ang 148.56

PM7_COSMO_Volue_cubic_ang 143.44

PM7_Electron_Affinity_ev 0.385

PM7_Ionization_Energy_ev 9.083

PM7_Energy_Gap_ev 8.698

PM7_Global_Hardness_ev 4.349

PM7_Global_Softness_ev 0.22993791676247413

PM7_Chemical_Potential_ev -4.734

PM7_Electronigativity_ev 4.734

PM7_Back_Donation_Energy_ev -1.08725

PM7_Electrophilicity_ev 2.576541273856059

OPENEYE_Name benzofuran

SMILES c1ccc2c(c1)cco2

Canonical_SMILES c1ccc2c(c1)occ2

InChI 1/C8H6O/c1-2-4-8-7(3-1)5-6-9-8/h1-6H

InChI_3D 1S/C8H6O/c1-2-4-8-7(3-1)5-6-9-8/h1-6H

AuxInfo 1/0/N:1,2,3,4,5,6,7,8,9/rA:15nCCCCCCCCOHHHHHH/rB:d1;s1;s2;;d5;d3s5;d4s7;s6s8;s1;s2;s3;s4;s5;s6;/rC:;0,1.0058,0;.868,-.4978,0;.868,1.5138,0;2.6938,-.3125,0;3.2858,.5023,0;1.736,-.0012,0;1.736,1.0058,0;2.6938,1.3169,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;.868,2.0138,0;2.8483,-.788,0;3.7858,.5023,0;

Duplicates DB04179

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04179.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04179.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04179.sdf

Formula	C₈H₆O
MW	118.13
InChIKey	IANQTJSKSUMEQM-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	15
Number_Heavy_Atoms	9
Number_Rings	2
Number_Bonds	16
Rotat_Bonds	0
Unbranched_Chain	0
Chiral_Centers	0
ONatoms	1
HB_Donor	0
HB_Acceptor	0
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	1
Lipinski_Violations	0
XLogP3	0
XLogP	2.19
logP	2.4328
PSA	13.14
MR	36.214
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	12.26442
PM7_Total_Energy_ev	-1357.70075
PM7_Electronic_Energy_ev	-6164.99797
PM7_Dipole_Debye	0.37909
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.083
PM7_LUMO_Energy_ev	-0.385
PM7_COSMO_Area_square_ang	148.56
PM7_COSMO_Volue_cubic_ang	143.44
PM7_Electron_Affinity_ev	0.385
PM7_Ionization_Energy_ev	9.083
PM7_Energy_Gap_ev	8.698
PM7_Global_Hardness_ev	4.349
PM7_Global_Softness_ev	0.22993791676247413
PM7_Chemical_Potential_ev	-4.734
PM7_Electronigativity_ev	4.734
PM7_Back_Donation_Energy_ev	-1.08725
PM7_Electrophilicity_ev	2.576541273856059
OPENEYE_Name	benzofuran
SMILES	c1ccc2c(c1)cco2
Canonical_SMILES	c1ccc2c(c1)occ2
InChI	1/C8H6O/c1-2-4-8-7(3-1)5-6-9-8/h1-6H
InChI_3D	1S/C8H6O/c1-2-4-8-7(3-1)5-6-9-8/h1-6H
AuxInfo	1/0/N:1,2,3,4,5,6,7,8,9/rA:15nCCCCCCCCOHHHHHH/rB:d1;s1;s2;;d5;d3s5;d4s7;s6s8;s1;s2;s3;s4;s5;s6;/rC:;0,1.0058,0;.868,-.4978,0;.868,1.5138,0;2.6938,-.3125,0;3.2858,.5023,0;1.736,-.0012,0;1.736,1.0058,0;2.6938,1.3169,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;.868,2.0138,0;2.8483,-.788,0;3.7858,.5023,0;
Duplicates	DB04179
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04179.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04179.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04179.sdf