CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI16093_s0 (5389)

Formula C₆H₈O₄

MW 144.13

InChIKey IZFHMLDRUVYBGK-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 1

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 -0.73

logP 0.3479

PSA 74.6

MR 34.0256

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -167.90133

PM7_Total_Energy_ev -2026.4808

PM7_Electronic_Energy_ev -9223.28858

PM7_Dipole_Debye 2.96609

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.928

PM7_LUMO_Energy_ev -0.578

PM7_COSMO_Area_square_ang 167.24

PM7_COSMO_Volue_cubic_ang 169.11

PM7_Electron_Affinity_ev 0.578

PM7_Ionization_Energy_ev 10.928

PM7_Energy_Gap_ev 10.35

PM7_Global_Hardness_ev 5.175

PM7_Global_Softness_ev 0.1932367149758454

PM7_Chemical_Potential_ev -5.753

PM7_Electronigativity_ev 5.753

PM7_Back_Donation_Energy_ev -1.29375

PM7_Electrophilicity_ev 3.197778647342995

OPENEYE_Name (2~{S})-2-methyl-3-methylene-butanedioic acid

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

Canonical_SMILES OC(=O)C(=C)[C@@H](C(=O)O)C

InChI 1/C6H8O4/c1-3(5(7)8)4(2)6(9)10/h4H,1H2,2H3,(H,7,8)(H,9,10)/f/h7,9H

InChI_3D 1S/C6H8O4/c1-3(5(7)8)4(2)6(9)10/h4H,1H2,2H3,(H,7,8)(H,9,10)/t4-/m0/s1

AuxInfo 1/1/N:1,5,2,6,3,4,7,9,8,10/E:(7,8)(9,10)/F:1,5,2,6,3,4,9,7,10,8/rA:18cCCCCCCOOOOHHHHHHHH/rB:d1;s2;;;s2s4s5;d3;d4;s3;s4;s1;s1;s5;s5;s5;s6;s9;s10;/rC:;1,0,0;1.5,.866,0;2,-1.7321,0;2.366,-.366,0;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;2.616,-.799,0;2.116,.067,0;2.799,-.116,0;1.067,-1.116,0;1.25,2.1651,0;3.25,-2.1651,0;

Duplicates ChEBI16093_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/ChEBI16093_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/ChEBI16093_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/ChEBI16093_s0.sdf

Formula	C₆H₈O₄
MW	144.13
InChIKey	IZFHMLDRUVYBGK-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	1
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	-0.73
logP	0.3479
PSA	74.6
MR	34.0256
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-167.90133
PM7_Total_Energy_ev	-2026.4808
PM7_Electronic_Energy_ev	-9223.28858
PM7_Dipole_Debye	2.96609
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.928
PM7_LUMO_Energy_ev	-0.578
PM7_COSMO_Area_square_ang	167.24
PM7_COSMO_Volue_cubic_ang	169.11
PM7_Electron_Affinity_ev	0.578
PM7_Ionization_Energy_ev	10.928
PM7_Energy_Gap_ev	10.35
PM7_Global_Hardness_ev	5.175
PM7_Global_Softness_ev	0.1932367149758454
PM7_Chemical_Potential_ev	-5.753
PM7_Electronigativity_ev	5.753
PM7_Back_Donation_Energy_ev	-1.29375
PM7_Electrophilicity_ev	3.197778647342995
OPENEYE_Name	(2~{S})-2-methyl-3-methylene-butanedioic acid
SMILES	C=C(C(=O)O)C(C(=O)O)C
Canonical_SMILES	OC(=O)C(=C)[C@@H](C(=O)O)C
InChI	1/C6H8O4/c1-3(5(7)8)4(2)6(9)10/h4H,1H2,2H3,(H,7,8)(H,9,10)/f/h7,9H
InChI_3D	1S/C6H8O4/c1-3(5(7)8)4(2)6(9)10/h4H,1H2,2H3,(H,7,8)(H,9,10)/t4-/m0/s1
AuxInfo	1/1/N:1,5,2,6,3,4,7,9,8,10/E:(7,8)(9,10)/F:1,5,2,6,3,4,9,7,10,8/rA:18cCCCCCCOOOOHHHHHHHH/rB:d1;s2;;;s2s4s5;d3;d4;s3;s4;s1;s1;s5;s5;s5;s6;s9;s10;/rC:;1,0,0;1.5,.866,0;2,-1.7321,0;2.366,-.366,0;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;2.616,-.799,0;2.116,.067,0;2.799,-.116,0;1.067,-1.116,0;1.25,2.1651,0;3.25,-2.1651,0;
Duplicates	ChEBI16093_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/ChEBI16093_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/ChEBI16093_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/ChEBI16093_s0.sdf