CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI36192 (11758)

Formula C₆H₈O₄

MW 144.13

InChIKey HSBSUGYTMJWPAX-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 4

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 -0.97

logP 0.492

PSA 74.6

MR 34.0256

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -173.55278

PM7_Total_Energy_ev -2026.75399

PM7_Electronic_Energy_ev -8459.23649

PM7_Dipole_Debye 1.18842

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.095

PM7_LUMO_Energy_ev -0.584

PM7_COSMO_Area_square_ang 179.95

PM7_COSMO_Volue_cubic_ang 170.24

PM7_Electron_Affinity_ev 0.584

PM7_Ionization_Energy_ev 11.095

PM7_Energy_Gap_ev 10.511

PM7_Global_Hardness_ev 5.2555

PM7_Global_Softness_ev 0.19027685282085435

PM7_Chemical_Potential_ev -5.8395

PM7_Electronigativity_ev 5.8395

PM7_Back_Donation_Energy_ev -1.313875

PM7_Electrophilicity_ev 3.244197531157835

OPENEYE_Name (~{E})-hex-2-enedioic acid

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

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

InChI 1/C6H8O4/c7-5(8)3-1-2-4-6(9)10/h1,3H,2,4H2,(H,7,8)(H,9,10)/f/h7,9H

InChI_3D 1S/C6H8O4/c7-5(8)3-1-2-4-6(9)10/h1,3H,2,4H2,(H,7,8)(H,9,10)/b3-1+

AuxInfo 1/1/N:2,5,1,6,3,4,7,9,8,10/E:(7,8)(9,10)/F:2,5,1,6,3,4,9,7,10,8/rA:18nCCCCCCOOOOHHHHHHHH/rB:w1;s1;;s2;s4s5;d3;d4;s3;s4;s1;s2;s5;s5;s6;s6;s9;s10;/rC:;-.5,-.866,0;-.5,.866,0;1,-3.4641,0;0,-1.7321,0;.5,-2.5981,0;-1.5,.866,0;.5,-4.3301,0;0,1.7321,0;2,-3.4641,0;.5,0,0;-1,-.866,0;.433,-1.4821,0;-.433,-1.9821,0;.067,-2.8481,0;.933,-2.3481,0;-.25,2.1651,0;2.25,-3.8971,0;

Duplicates ChEBI36192;ChEBI49296

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036000-0000036249/ChEBI36192.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036000-0000036249/ChEBI36192.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036000-0000036249/ChEBI36192.sdf

Formula	C₆H₈O₄
MW	144.13
InChIKey	HSBSUGYTMJWPAX-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	4
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	-0.97
logP	0.492
PSA	74.6
MR	34.0256
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-173.55278
PM7_Total_Energy_ev	-2026.75399
PM7_Electronic_Energy_ev	-8459.23649
PM7_Dipole_Debye	1.18842
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.095
PM7_LUMO_Energy_ev	-0.584
PM7_COSMO_Area_square_ang	179.95
PM7_COSMO_Volue_cubic_ang	170.24
PM7_Electron_Affinity_ev	0.584
PM7_Ionization_Energy_ev	11.095
PM7_Energy_Gap_ev	10.511
PM7_Global_Hardness_ev	5.2555
PM7_Global_Softness_ev	0.19027685282085435
PM7_Chemical_Potential_ev	-5.8395
PM7_Electronigativity_ev	5.8395
PM7_Back_Donation_Energy_ev	-1.313875
PM7_Electrophilicity_ev	3.244197531157835
OPENEYE_Name	(~{E})-hex-2-enedioic acid
SMILES	C(=CCCC(=O)O)C(=O)O
Canonical_SMILES	OC(=O)CC/C=C/C(=O)O
InChI	1/C6H8O4/c7-5(8)3-1-2-4-6(9)10/h1,3H,2,4H2,(H,7,8)(H,9,10)/f/h7,9H
InChI_3D	1S/C6H8O4/c7-5(8)3-1-2-4-6(9)10/h1,3H,2,4H2,(H,7,8)(H,9,10)/b3-1+
AuxInfo	1/1/N:2,5,1,6,3,4,7,9,8,10/E:(7,8)(9,10)/F:2,5,1,6,3,4,9,7,10,8/rA:18nCCCCCCOOOOHHHHHHHH/rB:w1;s1;;s2;s4s5;d3;d4;s3;s4;s1;s2;s5;s5;s6;s6;s9;s10;/rC:;-.5,-.866,0;-.5,.866,0;1,-3.4641,0;0,-1.7321,0;.5,-2.5981,0;-1.5,.866,0;.5,-4.3301,0;0,1.7321,0;2,-3.4641,0;.5,0,0;-1,-.866,0;.433,-1.4821,0;-.433,-1.9821,0;.067,-2.8481,0;.933,-2.3481,0;-.25,2.1651,0;2.25,-3.8971,0;
Duplicates	ChEBI36192;ChEBI49296
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036000-0000036249/ChEBI36192.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036000-0000036249/ChEBI36192.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036000-0000036249/ChEBI36192.sdf