CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI30838 (8966)

Formula C₅H₆O₄

MW 130.1

InChIKey LVHBHZANLOWSRM-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 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 -1.15

logP 0.1019

PSA 74.6

MR 29.2186

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -164.40177

PM7_Total_Energy_ev -1876.59794

PM7_Electronic_Energy_ev -7704.46204

PM7_Dipole_Debye 2.91982

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.019

PM7_LUMO_Energy_ev -0.61

PM7_COSMO_Area_square_ang 153.5

PM7_COSMO_Volue_cubic_ang 148.48

PM7_Electron_Affinity_ev 0.61

PM7_Ionization_Energy_ev 11.019

PM7_Energy_Gap_ev 10.409

PM7_Global_Hardness_ev 5.2045

PM7_Global_Softness_ev 0.19214141608223653

PM7_Chemical_Potential_ev -5.8145

PM7_Electronigativity_ev 5.8145

PM7_Back_Donation_Energy_ev -1.301125

PM7_Electrophilicity_ev 3.2479979104621

OPENEYE_Name 2-methylenebutanedioic acid

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

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

InChI 1/C5H6O4/c1-3(5(8)9)2-4(6)7/h1-2H2,(H,6,7)(H,8,9)/f/h6,8H

InChI_3D 1S/C5H6O4/c1-3(5(8)9)2-4(6)7/h1-2H2,(H,6,7)(H,8,9)

AuxInfo 1/1/N:1,5,2,4,3,7,9,6,8/E:(6,7)(8,9)/F:1,5,2,4,3,9,7,8,6/rA:15nCCCCCOOOOHHHHHH/rB:d1;s2;;s2s4;d3;d4;s3;s4;s1;s1;s5;s5;s8;s9;/rC:;1,0,0;1.5,.866,0;2,-1.7321,0;1.5,-.866,0;2.5,.866,0;1.5,-2.5981,0;1,1.7321,0;3,-1.7321,0;-.25,-.433,0;-.25,.433,0;1.933,-.616,0;1.067,-1.116,0;1.25,2.1651,0;3.25,-2.1651,0;

Duplicates ChEBI30838

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000030750-0000030999/ChEBI30838.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000030750-0000030999/ChEBI30838.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000030750-0000030999/ChEBI30838.sdf

Formula	C₅H₆O₄
MW	130.1
InChIKey	LVHBHZANLOWSRM-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	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	-1.15
logP	0.1019
PSA	74.6
MR	29.2186
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-164.40177
PM7_Total_Energy_ev	-1876.59794
PM7_Electronic_Energy_ev	-7704.46204
PM7_Dipole_Debye	2.91982
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.019
PM7_LUMO_Energy_ev	-0.61
PM7_COSMO_Area_square_ang	153.5
PM7_COSMO_Volue_cubic_ang	148.48
PM7_Electron_Affinity_ev	0.61
PM7_Ionization_Energy_ev	11.019
PM7_Energy_Gap_ev	10.409
PM7_Global_Hardness_ev	5.2045
PM7_Global_Softness_ev	0.19214141608223653
PM7_Chemical_Potential_ev	-5.8145
PM7_Electronigativity_ev	5.8145
PM7_Back_Donation_Energy_ev	-1.301125
PM7_Electrophilicity_ev	3.2479979104621
OPENEYE_Name	2-methylenebutanedioic acid
SMILES	C=C(C(=O)O)CC(=O)O
Canonical_SMILES	OC(=O)CC(=C)C(=O)O
InChI	1/C5H6O4/c1-3(5(8)9)2-4(6)7/h1-2H2,(H,6,7)(H,8,9)/f/h6,8H
InChI_3D	1S/C5H6O4/c1-3(5(8)9)2-4(6)7/h1-2H2,(H,6,7)(H,8,9)
AuxInfo	1/1/N:1,5,2,4,3,7,9,6,8/E:(6,7)(8,9)/F:1,5,2,4,3,9,7,8,6/rA:15nCCCCCOOOOHHHHHH/rB:d1;s2;;s2s4;d3;d4;s3;s4;s1;s1;s5;s5;s8;s9;/rC:;1,0,0;1.5,.866,0;2,-1.7321,0;1.5,-.866,0;2.5,.866,0;1.5,-2.5981,0;1,1.7321,0;3,-1.7321,0;-.25,-.433,0;-.25,.433,0;1.933,-.616,0;1.067,-1.116,0;1.25,2.1651,0;3.25,-2.1651,0;
Duplicates	ChEBI30838
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000030750-0000030999/ChEBI30838.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000030750-0000030999/ChEBI30838.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000030750-0000030999/ChEBI30838.sdf