CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI17207 (6218)

Formula C₆H₈O₄

MW 144.13

InChIKey CWNNYYIZGGDCHS-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 6

Unbranched_Chain 2

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 -1.07

logP 0.492

PSA 74.6

MR 34.0256

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -171.40349

PM7_Total_Energy_ev -2026.64785

PM7_Electronic_Energy_ev -8818.64609

PM7_Dipole_Debye 2.75826

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.055

PM7_LUMO_Energy_ev -0.618

PM7_COSMO_Area_square_ang 174.09

PM7_COSMO_Volue_cubic_ang 170.41

PM7_Electron_Affinity_ev 0.618

PM7_Ionization_Energy_ev 11.055

PM7_Energy_Gap_ev 10.437

PM7_Global_Hardness_ev 5.2185

PM7_Global_Softness_ev 0.19162594615310913

PM7_Chemical_Potential_ev -5.8365

PM7_Electronigativity_ev 5.8365

PM7_Back_Donation_Energy_ev -1.304625

PM7_Electrophilicity_ev 3.26384327392929

OPENEYE_Name 2-methylenepentanedioic acid

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

Canonical_SMILES OC(=O)CCC(=C)C(=O)O

InChI 1/C6H8O4/c1-4(6(9)10)2-3-5(7)8/h1-3H2,(H,7,8)(H,9,10)/f/h7,9H

InChI_3D 1S/C6H8O4/c1-4(6(9)10)2-3-5(7)8/h1-3H2,(H,7,8)(H,9,10)

AuxInfo 1/1/N:1,5,6,2,4,3,8,10,7,9/E:(7,8)(9,10)/F:1,5,6,2,4,3,10,8,9,7/rA:18nCCCCCCOOOOHHHHHHHH/rB:d1;s2;;s2;s4s5;d3;d4;s3;s4;s1;s1;s5;s5;s6;s6;s9;s10;/rC:;1,0,0;1.5,.866,0;2.5,-2.5981,0;1.5,-.866,0;2,-1.7321,0;2.5,.866,0;2,-3.4641,0;1,1.7321,0;3.5,-2.5981,0;-.25,-.433,0;-.25,.433,0;1.933,-.616,0;1.067,-1.116,0;1.567,-1.9821,0;2.433,-1.4821,0;1.25,2.1651,0;3.75,-3.0311,0;

Duplicates ChEBI17207

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/ChEBI17207.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/ChEBI17207.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/ChEBI17207.sdf

Formula	C₆H₈O₄
MW	144.13
InChIKey	CWNNYYIZGGDCHS-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	6
Unbranched_Chain	2
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	-1.07
logP	0.492
PSA	74.6
MR	34.0256
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-171.40349
PM7_Total_Energy_ev	-2026.64785
PM7_Electronic_Energy_ev	-8818.64609
PM7_Dipole_Debye	2.75826
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.055
PM7_LUMO_Energy_ev	-0.618
PM7_COSMO_Area_square_ang	174.09
PM7_COSMO_Volue_cubic_ang	170.41
PM7_Electron_Affinity_ev	0.618
PM7_Ionization_Energy_ev	11.055
PM7_Energy_Gap_ev	10.437
PM7_Global_Hardness_ev	5.2185
PM7_Global_Softness_ev	0.19162594615310913
PM7_Chemical_Potential_ev	-5.8365
PM7_Electronigativity_ev	5.8365
PM7_Back_Donation_Energy_ev	-1.304625
PM7_Electrophilicity_ev	3.26384327392929
OPENEYE_Name	2-methylenepentanedioic acid
SMILES	C=C(C(=O)O)CCC(=O)O
Canonical_SMILES	OC(=O)CCC(=C)C(=O)O
InChI	1/C6H8O4/c1-4(6(9)10)2-3-5(7)8/h1-3H2,(H,7,8)(H,9,10)/f/h7,9H
InChI_3D	1S/C6H8O4/c1-4(6(9)10)2-3-5(7)8/h1-3H2,(H,7,8)(H,9,10)
AuxInfo	1/1/N:1,5,6,2,4,3,8,10,7,9/E:(7,8)(9,10)/F:1,5,6,2,4,3,10,8,9,7/rA:18nCCCCCCOOOOHHHHHHHH/rB:d1;s2;;s2;s4s5;d3;d4;s3;s4;s1;s1;s5;s5;s6;s6;s9;s10;/rC:;1,0,0;1.5,.866,0;2.5,-2.5981,0;1.5,-.866,0;2,-1.7321,0;2.5,.866,0;2,-3.4641,0;1,1.7321,0;3.5,-2.5981,0;-.25,-.433,0;-.25,.433,0;1.933,-.616,0;1.067,-1.116,0;1.567,-1.9821,0;2.433,-1.4821,0;1.25,2.1651,0;3.75,-3.0311,0;
Duplicates	ChEBI17207
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/ChEBI17207.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/ChEBI17207.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/ChEBI17207.sdf