CompChem-Database: compound details

CompChem-Database: details for selected entry

DB02175 (2436)

Formula C₃H₄O₄

MW 104.06

InChIKey OFOBLEOULBTSOW-CVXXDPDJNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 11

Number_Heavy_Atoms 7

Number_Rings 0

Number_Bonds 10

Rotat_Bonds 4

Unbranched_Chain 1

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 -1.12

logP -0.4543

PSA 74.6

MR 20.0786

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -178.91607

PM7_Total_Energy_ev -1604.40731

PM7_Electronic_Energy_ev -5519.38003

PM7_Dipole_Debye 2.71408

PM7_Point_Group C2

PM7_HOMO_Energy_ev -11.598

PM7_LUMO_Energy_ev 0.238

PM7_COSMO_Area_square_ang 124.57

PM7_COSMO_Volue_cubic_ang 110.15

PM7_Electron_Affinity_ev -0.238

PM7_Ionization_Energy_ev 11.598

PM7_Energy_Gap_ev 11.836

PM7_Global_Hardness_ev 5.918

PM7_Global_Softness_ev 0.16897600540723218

PM7_Chemical_Potential_ev -5.68

PM7_Electronigativity_ev 5.68

PM7_Back_Donation_Energy_ev -1.4795

PM7_Electrophilicity_ev 2.725785738425144

OPENEYE_Name malonic acid

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

Canonical_SMILES OC(=O)CC(=O)O

InChI 1/C3H4O4/c4-2(5)1-3(6)7/h1H2,(H,4,5)(H,6,7)/f/h4,6H

InChI_3D 1S/C3H4O4/c4-2(5)1-3(6)7/h1H2,(H,4,5)(H,6,7)

AuxInfo 1/1/N:3,1,2,4,6,5,7/E:(2,3)(4,5,6,7)/gE:(1,2)/F:3,1,2,6,4,7,5/E:(2,3)(4,6)(5,7)/rA:11nCCCOOOOHHHH/rB:;s1s2;d1;d2;s1;s2;s3;s3;s6;s7;/rC:;-1,-1.7321,0;-.5,-.866,0;1,0,0;-2,-1.7321,0;-.5,.866,0;-.5,-2.5981,0;-.067,-1.116,0;-.933,-.616,0;-.25,1.299,0;-.75,-3.0311,0;

Duplicates DB02175

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02175.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02175.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02175.sdf

Formula	C₃H₄O₄
MW	104.06
InChIKey	OFOBLEOULBTSOW-CVXXDPDJNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	11
Number_Heavy_Atoms	7
Number_Rings	0
Number_Bonds	10
Rotat_Bonds	4
Unbranched_Chain	1
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	-1.12
logP	-0.4543
PSA	74.6
MR	20.0786
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-178.91607
PM7_Total_Energy_ev	-1604.40731
PM7_Electronic_Energy_ev	-5519.38003
PM7_Dipole_Debye	2.71408
PM7_Point_Group	C2
PM7_HOMO_Energy_ev	-11.598
PM7_LUMO_Energy_ev	0.238
PM7_COSMO_Area_square_ang	124.57
PM7_COSMO_Volue_cubic_ang	110.15
PM7_Electron_Affinity_ev	-0.238
PM7_Ionization_Energy_ev	11.598
PM7_Energy_Gap_ev	11.836
PM7_Global_Hardness_ev	5.918
PM7_Global_Softness_ev	0.16897600540723218
PM7_Chemical_Potential_ev	-5.68
PM7_Electronigativity_ev	5.68
PM7_Back_Donation_Energy_ev	-1.4795
PM7_Electrophilicity_ev	2.725785738425144
OPENEYE_Name	malonic acid
SMILES	C(=O)(CC(=O)O)O
Canonical_SMILES	OC(=O)CC(=O)O
InChI	1/C3H4O4/c4-2(5)1-3(6)7/h1H2,(H,4,5)(H,6,7)/f/h4,6H
InChI_3D	1S/C3H4O4/c4-2(5)1-3(6)7/h1H2,(H,4,5)(H,6,7)
AuxInfo	1/1/N:3,1,2,4,6,5,7/E:(2,3)(4,5,6,7)/gE:(1,2)/F:3,1,2,6,4,7,5/E:(2,3)(4,6)(5,7)/rA:11nCCCOOOOHHHH/rB:;s1s2;d1;d2;s1;s2;s3;s3;s6;s7;/rC:;-1,-1.7321,0;-.5,-.866,0;1,0,0;-2,-1.7321,0;-.5,.866,0;-.5,-2.5981,0;-.067,-1.116,0;-.933,-.616,0;-.25,1.299,0;-.75,-3.0311,0;
Duplicates	DB02175
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02175.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02175.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02175.sdf