CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI23812 (7434)

Formula C₆H₈O₄

MW 144.13

InChIKey CGBYBGVMDAPUIH-AUDIXQRPNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 18

Number_Heavy_Atoms 10

Number_Rings 0

Number_Bonds 17

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 -1.03

logP 0.492

PSA 74.6

MR 34.0256

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -172.63307

PM7_Total_Energy_ev -2026.6898

PM7_Electronic_Energy_ev -9190.67006

PM7_Dipole_Debye 3.12518

PM7_Point_Group C2

PM7_HOMO_Energy_ev -10.591

PM7_LUMO_Energy_ev -0.654

PM7_COSMO_Area_square_ang 168.38

PM7_COSMO_Volue_cubic_ang 167.42

PM7_Electron_Affinity_ev 0.654

PM7_Ionization_Energy_ev 10.591

PM7_Energy_Gap_ev 9.937

PM7_Global_Hardness_ev 4.9685

PM7_Global_Softness_ev 0.20126798832645668

PM7_Chemical_Potential_ev -5.6225

PM7_Electronigativity_ev 5.6225

PM7_Back_Donation_Energy_ev -1.242125

PM7_Electrophilicity_ev 3.1812927694475195

OPENEYE_Name (~{Z})-2,3-dimethylbut-2-enedioic acid

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

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

InChI 1/C6H8O4/c1-3(5(7)8)4(2)6(9)10/h1-2H3,(H,7,8)(H,9,10)/f/h7,9H

InChI_3D 1S/C6H8O4/c1-3(5(7)8)4(2)6(9)10/h1-2H3,(H,7,8)(H,9,10)/b4-3-

AuxInfo 1/1/N:5,6,1,2,3,4,7,9,8,10/E:(1,2)(3,4)(5,6)(7,8,9,10)/gE:(1,2)/F:5,6,1,2,3,4,9,7,10,8/E:(1,2)(3,4)(5,6)(7,9)(8,10)/rA:18nCCCCCCOOOOHHHHHHHH/rB:w1;s1;s2;s1;s2;d3;d4;s3;s4;s5;s5;s5;s6;s6;s6;s9;s10;/rC:;1,0,0;-.5,-.866,0;1.5,.866,0;-.5,.866,0;1.5,-.866,0;-1.5,-.866,0;2.5,.866,0;0,-1.7321,0;1,1.7321,0;-.933,.616,0;-.75,1.299,0;-.067,1.116,0;1.933,-.616,0;1.067,-1.116,0;1.75,-1.299,0;-.25,-2.1651,0;1.25,2.1651,0;

Duplicates ChEBI23812

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000023750-0000023999/ChEBI23812.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000023750-0000023999/ChEBI23812.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000023750-0000023999/ChEBI23812.sdf

Formula	C₆H₈O₄
MW	144.13
InChIKey	CGBYBGVMDAPUIH-AUDIXQRPNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	18
Number_Heavy_Atoms	10
Number_Rings	0
Number_Bonds	17
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	-1.03
logP	0.492
PSA	74.6
MR	34.0256
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-172.63307
PM7_Total_Energy_ev	-2026.6898
PM7_Electronic_Energy_ev	-9190.67006
PM7_Dipole_Debye	3.12518
PM7_Point_Group	C2
PM7_HOMO_Energy_ev	-10.591
PM7_LUMO_Energy_ev	-0.654
PM7_COSMO_Area_square_ang	168.38
PM7_COSMO_Volue_cubic_ang	167.42
PM7_Electron_Affinity_ev	0.654
PM7_Ionization_Energy_ev	10.591
PM7_Energy_Gap_ev	9.937
PM7_Global_Hardness_ev	4.9685
PM7_Global_Softness_ev	0.20126798832645668
PM7_Chemical_Potential_ev	-5.6225
PM7_Electronigativity_ev	5.6225
PM7_Back_Donation_Energy_ev	-1.242125
PM7_Electrophilicity_ev	3.1812927694475195
OPENEYE_Name	(~{Z})-2,3-dimethylbut-2-enedioic acid
SMILES	C(=C(C(=O)O)C)(C(=O)O)C
Canonical_SMILES	C/C(=C(/C(=O)O)C)/C(=O)O
InChI	1/C6H8O4/c1-3(5(7)8)4(2)6(9)10/h1-2H3,(H,7,8)(H,9,10)/f/h7,9H
InChI_3D	1S/C6H8O4/c1-3(5(7)8)4(2)6(9)10/h1-2H3,(H,7,8)(H,9,10)/b4-3-
AuxInfo	1/1/N:5,6,1,2,3,4,7,9,8,10/E:(1,2)(3,4)(5,6)(7,8,9,10)/gE:(1,2)/F:5,6,1,2,3,4,9,7,10,8/E:(1,2)(3,4)(5,6)(7,9)(8,10)/rA:18nCCCCCCOOOOHHHHHHHH/rB:w1;s1;s2;s1;s2;d3;d4;s3;s4;s5;s5;s5;s6;s6;s6;s9;s10;/rC:;1,0,0;-.5,-.866,0;1.5,.866,0;-.5,.866,0;1.5,-.866,0;-1.5,-.866,0;2.5,.866,0;0,-1.7321,0;1,1.7321,0;-.933,.616,0;-.75,1.299,0;-.067,1.116,0;1.933,-.616,0;1.067,-1.116,0;1.75,-1.299,0;-.25,-2.1651,0;1.25,2.1651,0;
Duplicates	ChEBI23812
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000023750-0000023999/ChEBI23812.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000023750-0000023999/ChEBI23812.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000023750-0000023999/ChEBI23812.sdf