CompChem-Database: compound details

CompChem-Database: details for selected entry

DB14489_m1 (11885)

Formula C₄H₄O₄

MW 116.07

InChIKey KDYFGRWQOYBRFD-ABPOOARVNA-L

Entry_Date 2023-09-01

Net_Charge -2

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 0

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP -0.29

logP -0.0642

PSA 74.6

MR 24.8856

ABS 0.56

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -183.58265

PM7_Total_Energy_ev -1727.70432

PM7_Electronic_Energy_ev -6135.56031

PM7_Dipole_Debye 0.01931

PM7_Point_Group C2h

PM7_HOMO_Energy_ev -1.118

PM7_LUMO_Energy_ev 10.57

PM7_COSMO_Area_square_ang 140.49

PM7_COSMO_Volue_cubic_ang 128.59

PM7_Electron_Affinity_ev -10.57

PM7_Ionization_Energy_ev 1.118

PM7_Energy_Gap_ev 11.688

PM7_Global_Hardness_ev 5.844

PM7_Global_Softness_ev 0.17111567419575632

PM7_Chemical_Potential_ev 4.726

PM7_Electronigativity_ev -4.726

PM7_Back_Donation_Energy_ev -1.461

PM7_Electrophilicity_ev 1.9109407939767282

OPENEYE_Name butanedioate

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)/p-2/fC4H4O4/q-2

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:m/E:m/rA:12nCCCCO-O-OOHHHH/rB:;s1;s2s3;s1;s2;d1;d2;s3;s3;s4;s4;/rC:;-1.5,-2.5981,0;-.5,-.866,0;-1,-1.7321,0;-.5,.866,0;-1,-3.4641,0;1,0,0;-2.5,-2.5981,0;-.067,-1.116,0;-.933,-.616,0;-1.433,-1.4821,0;-.567,-1.9821,0;

Duplicates DB14489_m1;DB14508_m1

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014250-0000014499/DB14489_m1.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014250-0000014499/DB14489_m1.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014250-0000014499/DB14489_m1.sdf

Formula	C₄H₄O₄
MW	116.07
InChIKey	KDYFGRWQOYBRFD-ABPOOARVNA-L
Entry_Date	2023-09-01
Net_Charge	-2
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	0
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	-0.29
logP	-0.0642
PSA	74.6
MR	24.8856
ABS	0.56
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-183.58265
PM7_Total_Energy_ev	-1727.70432
PM7_Electronic_Energy_ev	-6135.56031
PM7_Dipole_Debye	0.01931
PM7_Point_Group	C2h
PM7_HOMO_Energy_ev	-1.118
PM7_LUMO_Energy_ev	10.57
PM7_COSMO_Area_square_ang	140.49
PM7_COSMO_Volue_cubic_ang	128.59
PM7_Electron_Affinity_ev	-10.57
PM7_Ionization_Energy_ev	1.118
PM7_Energy_Gap_ev	11.688
PM7_Global_Hardness_ev	5.844
PM7_Global_Softness_ev	0.17111567419575632
PM7_Chemical_Potential_ev	4.726
PM7_Electronigativity_ev	-4.726
PM7_Back_Donation_Energy_ev	-1.461
PM7_Electrophilicity_ev	1.9109407939767282
OPENEYE_Name	butanedioate
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)/p-2/fC4H4O4/q-2
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:m/E:m/rA:12nCCCCO-O-OOHHHH/rB:;s1;s2s3;s1;s2;d1;d2;s3;s3;s4;s4;/rC:;-1.5,-2.5981,0;-.5,-.866,0;-1,-1.7321,0;-.5,.866,0;-1,-3.4641,0;1,0,0;-2.5,-2.5981,0;-.067,-1.116,0;-.933,-.616,0;-1.433,-1.4821,0;-.567,-1.9821,0;
Duplicates	DB14489_m1;DB14508_m1
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014250-0000014499/DB14489_m1.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014250-0000014499/DB14489_m1.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014250-0000014499/DB14489_m1.sdf