CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI28958 (8513)

Formula C₇H₈O₄

MW 156.14

InChIKey LEQDZBVDPGNGMH-PSPNOWEWNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 19

Number_Heavy_Atoms 11

Number_Rings 0

Number_Bonds 18

Rotat_Bonds 5

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 -0.35

logP 0.6581

PSA 74.6

MR 38.3586

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -152.68393

PM7_Total_Energy_ev -2148.91783

PM7_Electronic_Energy_ev -9694.09858

PM7_Dipole_Debye 1.69145

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.43

PM7_LUMO_Energy_ev -1.358

PM7_COSMO_Area_square_ang 184.44

PM7_COSMO_Volue_cubic_ang 182.42

PM7_Electron_Affinity_ev 1.358

PM7_Ionization_Energy_ev 10.43

PM7_Energy_Gap_ev 9.072

PM7_Global_Hardness_ev 4.536

PM7_Global_Softness_ev 0.2204585537918871

PM7_Chemical_Potential_ev -5.894

PM7_Electronigativity_ev 5.894

PM7_Back_Donation_Energy_ev -1.134

PM7_Electrophilicity_ev 3.8292808641975307

OPENEYE_Name (2~{Z},4~{Z})-3-methylhexa-2,4-dienedioic acid

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

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

InChI 1/C7H8O4/c1-5(4-7(10)11)2-3-6(8)9/h2-4H,1H3,(H,8,9)(H,10,11)/f/h8,10H

InChI_3D 1S/C7H8O4/c1-5(4-7(10)11)2-3-6(8)9/h2-4H,1H3,(H,8,9)(H,10,11)/b3-2-,5-4-

AuxInfo 1/1/N:7,1,2,3,4,5,6,8,10,9,11/E:(8,9)(10,11)/F:7,1,2,3,4,5,6,10,8,11,9/rA:19nCCCCCCCOOOOHHHHHHHH/rB:w1;;s1w3;s2;s3;s4;d5;d6;s5;s6;s1;s2;s3;s7;s7;s7;s10;s11;/rC:;-.5,-.866,0;0,1.7321,0;-.5,.866,0;0,-1.7321,0;1,1.7321,0;-1.5,.866,0;1,-1.7321,0;1.5,.866,0;-.5,-2.5981,0;1.5,2.5981,0;.5,0,0;-1,-.866,0;-.25,2.1651,0;-1.5,.366,0;-2,.866,0;-1.5,1.366,0;-.25,-3.0311,0;2,2.5981,0;

Duplicates ChEBI28958

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028750-0000028999/ChEBI28958.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028750-0000028999/ChEBI28958.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028750-0000028999/ChEBI28958.sdf

Formula	C₇H₈O₄
MW	156.14
InChIKey	LEQDZBVDPGNGMH-PSPNOWEWNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	19
Number_Heavy_Atoms	11
Number_Rings	0
Number_Bonds	18
Rotat_Bonds	5
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	-0.35
logP	0.6581
PSA	74.6
MR	38.3586
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-152.68393
PM7_Total_Energy_ev	-2148.91783
PM7_Electronic_Energy_ev	-9694.09858
PM7_Dipole_Debye	1.69145
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.43
PM7_LUMO_Energy_ev	-1.358
PM7_COSMO_Area_square_ang	184.44
PM7_COSMO_Volue_cubic_ang	182.42
PM7_Electron_Affinity_ev	1.358
PM7_Ionization_Energy_ev	10.43
PM7_Energy_Gap_ev	9.072
PM7_Global_Hardness_ev	4.536
PM7_Global_Softness_ev	0.2204585537918871
PM7_Chemical_Potential_ev	-5.894
PM7_Electronigativity_ev	5.894
PM7_Back_Donation_Energy_ev	-1.134
PM7_Electrophilicity_ev	3.8292808641975307
OPENEYE_Name	(2~{Z},4~{Z})-3-methylhexa-2,4-dienedioic acid
SMILES	C(=CC(=O)O)C(=CC(=O)O)C
Canonical_SMILES	OC(=O)/C=CC(=C/C(=O)O)C
InChI	1/C7H8O4/c1-5(4-7(10)11)2-3-6(8)9/h2-4H,1H3,(H,8,9)(H,10,11)/f/h8,10H
InChI_3D	1S/C7H8O4/c1-5(4-7(10)11)2-3-6(8)9/h2-4H,1H3,(H,8,9)(H,10,11)/b3-2-,5-4-
AuxInfo	1/1/N:7,1,2,3,4,5,6,8,10,9,11/E:(8,9)(10,11)/F:7,1,2,3,4,5,6,10,8,11,9/rA:19nCCCCCCCOOOOHHHHHHHH/rB:w1;;s1w3;s2;s3;s4;d5;d6;s5;s6;s1;s2;s3;s7;s7;s7;s10;s11;/rC:;-.5,-.866,0;0,1.7321,0;-.5,.866,0;0,-1.7321,0;1,1.7321,0;-1.5,.866,0;1,-1.7321,0;1.5,.866,0;-.5,-2.5981,0;1.5,2.5981,0;.5,0,0;-1,-.866,0;-.25,2.1651,0;-1.5,.366,0;-2,.866,0;-1.5,1.366,0;-.25,-3.0311,0;2,2.5981,0;
Duplicates	ChEBI28958
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028750-0000028999/ChEBI28958.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028750-0000028999/ChEBI28958.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028750-0000028999/ChEBI28958.sdf