CompChem-Database: compound details

CompChem-Database: details for selected entry

DB01677 (1912)

Formula C₄H₄O₄

MW 116.07

InChIKey VZCYOOQTPOCHFL-AOTPWWKUNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 12

Number_Heavy_Atoms 8

Number_Rings 0

Number_Bonds 11

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 4

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP -1.14

logP -0.2882

PSA 74.6

MR 24.4116

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -156.86284

PM7_Total_Energy_ev -1726.54268

PM7_Electronic_Energy_ev -6155.98267

PM7_Dipole_Debye 0.00837

PM7_Point_Group C2h

PM7_HOMO_Energy_ev -11.599

PM7_LUMO_Energy_ev -1.549

PM7_COSMO_Area_square_ang 139.75

PM7_COSMO_Volue_cubic_ang 125.66

PM7_Electron_Affinity_ev 1.549

PM7_Ionization_Energy_ev 11.599

PM7_Energy_Gap_ev 10.05

PM7_Global_Hardness_ev 5.025

PM7_Global_Softness_ev 0.19900497512437812

PM7_Chemical_Potential_ev -6.574

PM7_Electronigativity_ev 6.574

PM7_Back_Donation_Energy_ev -1.25625

PM7_Electrophilicity_ev 4.300246368159204

OPENEYE_Name fumaric acid

SMILES C(=CC(=O)O)C(=O)O

Canonical_SMILES OC(=O)/C=C/C(=O)O

InChI 1/C4H4O4/c5-3(6)1-2-4(7)8/h1-2H,(H,5,6)(H,7,8)/f/h5,7H

InChI_3D 1S/C4H4O4/c5-3(6)1-2-4(7)8/h1-2H,(H,5,6)(H,7,8)/b2-1+

AuxInfo 1/1/N:1,2,3,4,5,7,6,8/E:(1,2)(3,4)(5,6,7,8)/gE:(1,2)/F:1,2,3,4,7,5,8,6/E:(1,2)(3,4)(5,7)(6,8)/rA:12nCCCCOOOOHHHH/rB:w1;s1;s2;d3;d4;s3;s4;s1;s2;s7;s8;/rC:;-.5,-.866,0;-.5,.866,0;0,-1.7321,0;-1.5,.866,0;1,-1.7321,0;0,1.7321,0;-.5,-2.5981,0;.5,0,0;-1,-.866,0;-.25,2.1651,0;-.25,-3.0311,0;

Duplicates DB01677;DB04299;DB05607_m2;DB09555_m2

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01677.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01677.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01677.sdf

Formula	C₄H₄O₄
MW	116.07
InChIKey	VZCYOOQTPOCHFL-AOTPWWKUNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	12
Number_Heavy_Atoms	8
Number_Rings	0
Number_Bonds	11
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	4
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	-1.14
logP	-0.2882
PSA	74.6
MR	24.4116
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-156.86284
PM7_Total_Energy_ev	-1726.54268
PM7_Electronic_Energy_ev	-6155.98267
PM7_Dipole_Debye	0.00837
PM7_Point_Group	C2h
PM7_HOMO_Energy_ev	-11.599
PM7_LUMO_Energy_ev	-1.549
PM7_COSMO_Area_square_ang	139.75
PM7_COSMO_Volue_cubic_ang	125.66
PM7_Electron_Affinity_ev	1.549
PM7_Ionization_Energy_ev	11.599
PM7_Energy_Gap_ev	10.05
PM7_Global_Hardness_ev	5.025
PM7_Global_Softness_ev	0.19900497512437812
PM7_Chemical_Potential_ev	-6.574
PM7_Electronigativity_ev	6.574
PM7_Back_Donation_Energy_ev	-1.25625
PM7_Electrophilicity_ev	4.300246368159204
OPENEYE_Name	fumaric acid
SMILES	C(=CC(=O)O)C(=O)O
Canonical_SMILES	OC(=O)/C=C/C(=O)O
InChI	1/C4H4O4/c5-3(6)1-2-4(7)8/h1-2H,(H,5,6)(H,7,8)/f/h5,7H
InChI_3D	1S/C4H4O4/c5-3(6)1-2-4(7)8/h1-2H,(H,5,6)(H,7,8)/b2-1+
AuxInfo	1/1/N:1,2,3,4,5,7,6,8/E:(1,2)(3,4)(5,6,7,8)/gE:(1,2)/F:1,2,3,4,7,5,8,6/E:(1,2)(3,4)(5,7)(6,8)/rA:12nCCCCOOOOHHHH/rB:w1;s1;s2;d3;d4;s3;s4;s1;s2;s7;s8;/rC:;-.5,-.866,0;-.5,.866,0;0,-1.7321,0;-1.5,.866,0;1,-1.7321,0;0,1.7321,0;-.5,-2.5981,0;.5,0,0;-1,-.866,0;-.25,2.1651,0;-.25,-3.0311,0;
Duplicates	DB01677;DB04299;DB05607_m2;DB09555_m2
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01677.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01677.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01677.sdf