CompChem-Database: compound details

CompChem-Database: details for selected entry

DB04183 (4488)

Formula C₄H₆O₄

MW 118.09

InChIKey ZIYVHBGGAOATLY-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 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 -0.7

logP -0.2083

PSA 74.6

MR 24.8856

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -183.63052

PM7_Total_Energy_ev -1754.35108

PM7_Electronic_Energy_ev -6860.70361

PM7_Dipole_Debye 2.9123

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.406

PM7_LUMO_Energy_ev 0.315

PM7_COSMO_Area_square_ang 140.55

PM7_COSMO_Volue_cubic_ang 132.24

PM7_Electron_Affinity_ev -0.315

PM7_Ionization_Energy_ev 11.406

PM7_Energy_Gap_ev 11.721

PM7_Global_Hardness_ev 5.8605

PM7_Global_Softness_ev 0.17063390495691494

PM7_Chemical_Potential_ev -5.5455

PM7_Electronigativity_ev 5.5455

PM7_Back_Donation_Energy_ev -1.465125

PM7_Electrophilicity_ev 2.6237155746096747

OPENEYE_Name 2-methylpropanedioic acid

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

Canonical_SMILES CC(C(=O)O)C(=O)O

InChI 1/C4H6O4/c1-2(3(5)6)4(7)8/h2H,1H3,(H,5,6)(H,7,8)/f/h5,7H

InChI_3D 1S/C4H6O4/c1-2(3(5)6)4(7)8/h2H,1H3,(H,5,6)(H,7,8)

AuxInfo 1/1/N:3,4,1,2,5,7,6,8/E:(3,4)(5,6,7,8)/gE:(1,2)/F:3,4,1,2,7,5,8,6/E:(3,4)(5,7)(6,8)/rA:14nCCCCOOOOHHHHHH/rB:;;s1s2s3;d1;d2;s1;s2;s3;s3;s3;s4;s7;s8;/rC:;.366,-1.366,0;-1.366,-.366,0;-.5,-.866,0;1,0,0;.366,-2.366,0;-.5,.866,0;1.2321,-.866,0;-1.616,-.799,0;-1.116,.067,0;-1.799,-.116,0;-.75,-1.299,0;-.25,1.299,0;1.6651,-1.116,0;

Duplicates DB04183

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04183.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04183.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04183.sdf

Formula	C₄H₆O₄
MW	118.09
InChIKey	ZIYVHBGGAOATLY-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	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	-0.7
logP	-0.2083
PSA	74.6
MR	24.8856
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-183.63052
PM7_Total_Energy_ev	-1754.35108
PM7_Electronic_Energy_ev	-6860.70361
PM7_Dipole_Debye	2.9123
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.406
PM7_LUMO_Energy_ev	0.315
PM7_COSMO_Area_square_ang	140.55
PM7_COSMO_Volue_cubic_ang	132.24
PM7_Electron_Affinity_ev	-0.315
PM7_Ionization_Energy_ev	11.406
PM7_Energy_Gap_ev	11.721
PM7_Global_Hardness_ev	5.8605
PM7_Global_Softness_ev	0.17063390495691494
PM7_Chemical_Potential_ev	-5.5455
PM7_Electronigativity_ev	5.5455
PM7_Back_Donation_Energy_ev	-1.465125
PM7_Electrophilicity_ev	2.6237155746096747
OPENEYE_Name	2-methylpropanedioic acid
SMILES	C(=O)(C(C(=O)O)C)O
Canonical_SMILES	CC(C(=O)O)C(=O)O
InChI	1/C4H6O4/c1-2(3(5)6)4(7)8/h2H,1H3,(H,5,6)(H,7,8)/f/h5,7H
InChI_3D	1S/C4H6O4/c1-2(3(5)6)4(7)8/h2H,1H3,(H,5,6)(H,7,8)
AuxInfo	1/1/N:3,4,1,2,5,7,6,8/E:(3,4)(5,6,7,8)/gE:(1,2)/F:3,4,1,2,7,5,8,6/E:(3,4)(5,7)(6,8)/rA:14nCCCCOOOOHHHHHH/rB:;;s1s2s3;d1;d2;s1;s2;s3;s3;s3;s4;s7;s8;/rC:;.366,-1.366,0;-1.366,-.366,0;-.5,-.866,0;1,0,0;.366,-2.366,0;-.5,.866,0;1.2321,-.866,0;-1.616,-.799,0;-1.116,.067,0;-1.799,-.116,0;-.75,-1.299,0;-.25,1.299,0;1.6651,-1.116,0;
Duplicates	DB04183
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04183.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04183.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04183.sdf