CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI16600 (5758)

Formula C₅H₆O₄

MW 130.1

InChIKey HNEGQIOMVPPMNR-HJYFZBQUNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 15

Number_Heavy_Atoms 9

Number_Rings 0

Number_Bonds 14

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 -1.09

logP 0.1019

PSA 74.6

MR 29.2186

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -166.12427

PM7_Total_Energy_ev -1876.68045

PM7_Electronic_Energy_ev -7544.44005

PM7_Dipole_Debye 1.12506

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.221

PM7_LUMO_Energy_ev -1.323

PM7_COSMO_Area_square_ang 153.41

PM7_COSMO_Volue_cubic_ang 145.12

PM7_Electron_Affinity_ev 1.323

PM7_Ionization_Energy_ev 11.221

PM7_Energy_Gap_ev 9.898

PM7_Global_Hardness_ev 4.949

PM7_Global_Softness_ev 0.2020610224287735

PM7_Chemical_Potential_ev -6.272

PM7_Electronigativity_ev 6.272

PM7_Back_Donation_Energy_ev -1.23725

PM7_Electrophilicity_ev 3.9743366336633663

OPENEYE_Name (~{E})-2-methylbut-2-enedioic acid

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

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

InChI 1/C5H6O4/c1-3(5(8)9)2-4(6)7/h2H,1H3,(H,6,7)(H,8,9)/f/h6,8H

InChI_3D 1S/C5H6O4/c1-3(5(8)9)2-4(6)7/h2H,1H3,(H,6,7)(H,8,9)/b3-2+

AuxInfo 1/1/N:5,1,2,3,4,6,8,7,9/E:(6,7)(8,9)/F:5,1,2,3,4,8,6,9,7/rA:15nCCCCCOOOOHHHHHH/rB:w1;s1;s2;s2;d3;d4;s3;s4;s1;s5;s5;s5;s8;s9;/rC:;-.5,-.866,0;-.5,.866,0;0,-1.7321,0;-1.5,-.866,0;-1.5,.866,0;-.5,-2.5981,0;0,1.7321,0;1,-1.7321,0;.5,0,0;-1.5,-1.366,0;-1.5,-.366,0;-2,-.866,0;-.25,2.1651,0;1.25,-2.1651,0;

Duplicates ChEBI16600;ChEBI17626

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016500-0000016749/ChEBI16600.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016500-0000016749/ChEBI16600.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016500-0000016749/ChEBI16600.sdf

Formula	C₅H₆O₄
MW	130.1
InChIKey	HNEGQIOMVPPMNR-HJYFZBQUNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	15
Number_Heavy_Atoms	9
Number_Rings	0
Number_Bonds	14
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	-1.09
logP	0.1019
PSA	74.6
MR	29.2186
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-166.12427
PM7_Total_Energy_ev	-1876.68045
PM7_Electronic_Energy_ev	-7544.44005
PM7_Dipole_Debye	1.12506
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.221
PM7_LUMO_Energy_ev	-1.323
PM7_COSMO_Area_square_ang	153.41
PM7_COSMO_Volue_cubic_ang	145.12
PM7_Electron_Affinity_ev	1.323
PM7_Ionization_Energy_ev	11.221
PM7_Energy_Gap_ev	9.898
PM7_Global_Hardness_ev	4.949
PM7_Global_Softness_ev	0.2020610224287735
PM7_Chemical_Potential_ev	-6.272
PM7_Electronigativity_ev	6.272
PM7_Back_Donation_Energy_ev	-1.23725
PM7_Electrophilicity_ev	3.9743366336633663
OPENEYE_Name	(~{E})-2-methylbut-2-enedioic acid
SMILES	C(=C(C(=O)O)C)C(=O)O
Canonical_SMILES	OC(=O)/C=C(/C(=O)O)C
InChI	1/C5H6O4/c1-3(5(8)9)2-4(6)7/h2H,1H3,(H,6,7)(H,8,9)/f/h6,8H
InChI_3D	1S/C5H6O4/c1-3(5(8)9)2-4(6)7/h2H,1H3,(H,6,7)(H,8,9)/b3-2+
AuxInfo	1/1/N:5,1,2,3,4,6,8,7,9/E:(6,7)(8,9)/F:5,1,2,3,4,8,6,9,7/rA:15nCCCCCOOOOHHHHHH/rB:w1;s1;s2;s2;d3;d4;s3;s4;s1;s5;s5;s5;s8;s9;/rC:;-.5,-.866,0;-.5,.866,0;0,-1.7321,0;-1.5,-.866,0;-1.5,.866,0;-.5,-2.5981,0;0,1.7321,0;1,-1.7321,0;.5,0,0;-1.5,-1.366,0;-1.5,-.366,0;-2,-.866,0;-.25,2.1651,0;1.25,-2.1651,0;
Duplicates	ChEBI16600;ChEBI17626
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016500-0000016749/ChEBI16600.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016500-0000016749/ChEBI16600.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016500-0000016749/ChEBI16600.sdf