CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI37245 (12026)

Formula C₆H₈O₄

MW 144.13

InChIKey WKRBKYFIJPGYQC-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 5

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

logP 0.492

PSA 74.6

MR 34.0256

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -175.72082

PM7_Total_Energy_ev -2026.83395

PM7_Electronic_Energy_ev -8793.53753

PM7_Dipole_Debye 3.10107

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.697

PM7_LUMO_Energy_ev -0.482

PM7_COSMO_Area_square_ang 173.06

PM7_COSMO_Volue_cubic_ang 169.02

PM7_Electron_Affinity_ev 0.482

PM7_Ionization_Energy_ev 10.697

PM7_Energy_Gap_ev 10.215

PM7_Global_Hardness_ev 5.1075

PM7_Global_Softness_ev 0.19579050416054822

PM7_Chemical_Potential_ev -5.5895

PM7_Electronigativity_ev 5.5895

PM7_Back_Donation_Energy_ev -1.276875

PM7_Electrophilicity_ev 3.0584934165442976

OPENEYE_Name (~{E})-3-methylpent-2-enedioic acid

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

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

InChI 1/C6H8O4/c1-4(2-5(7)8)3-6(9)10/h2H,3H2,1H3,(H,7,8)(H,9,10)/f/h7,9H

InChI_3D 1S/C6H8O4/c1-4(2-5(7)8)3-6(9)10/h2H,3H2,1H3,(H,7,8)(H,9,10)/b4-2+

AuxInfo 1/1/N:5,1,6,2,3,4,7,9,8,10/E:(7,8)(9,10)/F:5,1,6,2,3,4,9,7,10,8/rA:18nCCCCCCOOOOHHHHHHHH/rB:w1;s1;;s2;s2s4;d3;d4;s3;s4;s1;s5;s5;s5;s6;s6;s9;s10;/rC:;-.5,-.866,0;-.5,.866,0;.5,-2.5981,0;-1.5,-.866,0;0,-1.7321,0;-1.5,.866,0;1.5,-2.5981,0;0,1.7321,0;0,-3.4641,0;.5,0,0;-1.5,-.366,0;-1.5,-1.366,0;-2,-.866,0;-.433,-1.9821,0;.433,-1.4821,0;-.25,2.1651,0;.25,-3.8971,0;

Duplicates ChEBI37245;ChEBI144330

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037000-0000037249/ChEBI37245.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037000-0000037249/ChEBI37245.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037000-0000037249/ChEBI37245.sdf

Formula	C₆H₈O₄
MW	144.13
InChIKey	WKRBKYFIJPGYQC-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	5
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
logP	0.492
PSA	74.6
MR	34.0256
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-175.72082
PM7_Total_Energy_ev	-2026.83395
PM7_Electronic_Energy_ev	-8793.53753
PM7_Dipole_Debye	3.10107
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.697
PM7_LUMO_Energy_ev	-0.482
PM7_COSMO_Area_square_ang	173.06
PM7_COSMO_Volue_cubic_ang	169.02
PM7_Electron_Affinity_ev	0.482
PM7_Ionization_Energy_ev	10.697
PM7_Energy_Gap_ev	10.215
PM7_Global_Hardness_ev	5.1075
PM7_Global_Softness_ev	0.19579050416054822
PM7_Chemical_Potential_ev	-5.5895
PM7_Electronigativity_ev	5.5895
PM7_Back_Donation_Energy_ev	-1.276875
PM7_Electrophilicity_ev	3.0584934165442976
OPENEYE_Name	(~{E})-3-methylpent-2-enedioic acid
SMILES	C(=C(C)CC(=O)O)C(=O)O
Canonical_SMILES	OC(=O)C/C(=C/C(=O)O)/C
InChI	1/C6H8O4/c1-4(2-5(7)8)3-6(9)10/h2H,3H2,1H3,(H,7,8)(H,9,10)/f/h7,9H
InChI_3D	1S/C6H8O4/c1-4(2-5(7)8)3-6(9)10/h2H,3H2,1H3,(H,7,8)(H,9,10)/b4-2+
AuxInfo	1/1/N:5,1,6,2,3,4,7,9,8,10/E:(7,8)(9,10)/F:5,1,6,2,3,4,9,7,10,8/rA:18nCCCCCCOOOOHHHHHHHH/rB:w1;s1;;s2;s2s4;d3;d4;s3;s4;s1;s5;s5;s5;s6;s6;s9;s10;/rC:;-.5,-.866,0;-.5,.866,0;.5,-2.5981,0;-1.5,-.866,0;0,-1.7321,0;-1.5,.866,0;1.5,-2.5981,0;0,1.7321,0;0,-3.4641,0;.5,0,0;-1.5,-.366,0;-1.5,-1.366,0;-2,-.866,0;-.433,-1.9821,0;.433,-1.4821,0;-.25,2.1651,0;.25,-3.8971,0;
Duplicates	ChEBI37245;ChEBI144330
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037000-0000037249/ChEBI37245.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037000-0000037249/ChEBI37245.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037000-0000037249/ChEBI37245.sdf