CompChem-Database: compound details

CompChem-Database: details for selected entry

DB00139 (43)

Formula C₄H₆O₄

MW 118.09

InChIKey KDYFGRWQOYBRFD-AOTPWWKUNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 14

Number_Heavy_Atoms 8

Number_Rings 0

Number_Bonds 13

Rotat_Bonds 5

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 -1.71

logP -0.0642

PSA 74.6

MR 24.8856

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -188.81001

PM7_Total_Energy_ev -1754.58212

PM7_Electronic_Energy_ev -6611.60894

PM7_Dipole_Debye 0.00057

PM7_Point_Group C2h

PM7_HOMO_Energy_ev -11.463

PM7_LUMO_Energy_ev 0.447

PM7_COSMO_Area_square_ang 143.4

PM7_COSMO_Volue_cubic_ang 132.01

PM7_Electron_Affinity_ev -0.447

PM7_Ionization_Energy_ev 11.463

PM7_Energy_Gap_ev 11.91

PM7_Global_Hardness_ev 5.955

PM7_Global_Softness_ev 0.16792611251049538

PM7_Chemical_Potential_ev -5.508

PM7_Electronigativity_ev 5.508

PM7_Back_Donation_Energy_ev -1.48875

PM7_Electrophilicity_ev 2.547276574307305

OPENEYE_Name succinic acid

SMILES C(=O)(CCC(=O)O)O

Canonical_SMILES OC(=O)CCC(=O)O

InChI 1/C4H6O4/c5-3(6)1-2-4(7)8/h1-2H2,(H,5,6)(H,7,8)/f/h5,7H

InChI_3D 1S/C4H6O4/c5-3(6)1-2-4(7)8/h1-2H2,(H,5,6)(H,7,8)

AuxInfo 1/1/N:3,4,1,2,5,7,6,8/E:(1,2)(3,4)(5,6,7,8)/gE:(1,2)/F:3,4,1,2,7,5,8,6/E:(1,2)(3,4)(5,7)(6,8)/rA:14nCCCCOOOOHHHHHH/rB:;s1;s2s3;d1;d2;s1;s2;s3;s3;s4;s4;s7;s8;/rC:;-1.5,-2.5981,0;-.5,-.866,0;-1,-1.7321,0;1,0,0;-2.5,-2.5981,0;-.5,.866,0;-1,-3.4641,0;-.067,-1.116,0;-.933,-.616,0;-1.433,-1.4821,0;-.567,-1.9821,0;-.25,1.299,0;-1.25,-3.8971,0;

Duplicates DB00139

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/DB00139.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/DB00139.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/DB00139.sdf

Formula	C₄H₆O₄
MW	118.09
InChIKey	KDYFGRWQOYBRFD-AOTPWWKUNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	14
Number_Heavy_Atoms	8
Number_Rings	0
Number_Bonds	13
Rotat_Bonds	5
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	-1.71
logP	-0.0642
PSA	74.6
MR	24.8856
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-188.81001
PM7_Total_Energy_ev	-1754.58212
PM7_Electronic_Energy_ev	-6611.60894
PM7_Dipole_Debye	0.00057
PM7_Point_Group	C2h
PM7_HOMO_Energy_ev	-11.463
PM7_LUMO_Energy_ev	0.447
PM7_COSMO_Area_square_ang	143.4
PM7_COSMO_Volue_cubic_ang	132.01
PM7_Electron_Affinity_ev	-0.447
PM7_Ionization_Energy_ev	11.463
PM7_Energy_Gap_ev	11.91
PM7_Global_Hardness_ev	5.955
PM7_Global_Softness_ev	0.16792611251049538
PM7_Chemical_Potential_ev	-5.508
PM7_Electronigativity_ev	5.508
PM7_Back_Donation_Energy_ev	-1.48875
PM7_Electrophilicity_ev	2.547276574307305
OPENEYE_Name	succinic acid
SMILES	C(=O)(CCC(=O)O)O
Canonical_SMILES	OC(=O)CCC(=O)O
InChI	1/C4H6O4/c5-3(6)1-2-4(7)8/h1-2H2,(H,5,6)(H,7,8)/f/h5,7H
InChI_3D	1S/C4H6O4/c5-3(6)1-2-4(7)8/h1-2H2,(H,5,6)(H,7,8)
AuxInfo	1/1/N:3,4,1,2,5,7,6,8/E:(1,2)(3,4)(5,6,7,8)/gE:(1,2)/F:3,4,1,2,7,5,8,6/E:(1,2)(3,4)(5,7)(6,8)/rA:14nCCCCOOOOHHHHHH/rB:;s1;s2s3;d1;d2;s1;s2;s3;s3;s4;s4;s7;s8;/rC:;-1.5,-2.5981,0;-.5,-.866,0;-1,-1.7321,0;1,0,0;-2.5,-2.5981,0;-.5,.866,0;-1,-3.4641,0;-.067,-1.116,0;-.933,-.616,0;-1.433,-1.4821,0;-.567,-1.9821,0;-.25,1.299,0;-1.25,-3.8971,0;
Duplicates	DB00139
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/DB00139.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/DB00139.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/DB00139.sdf