CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI30907_t0 (8995)

Formula C₈H₈O₆

MW 200.15

InChIKey GACSIVHAIFQKTC-KZZMUEETNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 22

Number_Heavy_Atoms 14

Number_Rings 0

Number_Bonds 21

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 6

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP -1.51

logP -0.3698

PSA 108.74

MR 44.0396

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -235.57258

PM7_Total_Energy_ev -2862.61919

PM7_Electronic_Energy_ev -13744.61745

PM7_Dipole_Debye 2.19459

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.923

PM7_LUMO_Energy_ev -1.638

PM7_COSMO_Area_square_ang 222.44

PM7_COSMO_Volue_cubic_ang 221.38

PM7_Electron_Affinity_ev 1.638

PM7_Ionization_Energy_ev 10.923

PM7_Energy_Gap_ev 9.285

PM7_Global_Hardness_ev 4.6425

PM7_Global_Softness_ev 0.2154011847065159

PM7_Chemical_Potential_ev -6.2805

PM7_Electronigativity_ev 6.2805

PM7_Back_Donation_Energy_ev -1.160625

PM7_Electrophilicity_ev 4.248215428109854

OPENEYE_Name (~{E})-4,6-dioxooct-2-enedioic acid

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

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

InChI 1/C8H8O6/c9-5(1-2-7(11)12)3-6(10)4-8(13)14/h1-2H,3-4H2,(H,11,12)(H,13,14)/f/h11,13H

InChI_3D 1S/C8H8O6/c9-5(1-2-7(11)12)3-6(10)4-8(13)14/h1-2H,3-4H2,(H,11,12)(H,13,14)/b2-1+

AuxInfo 1/1/N:1,2,7,8,3,5,4,6,9,11,10,13,12,14/E:(11,12)(13,14)/F:1,2,7,8,3,5,4,6,9,11,13,10,14,12/rA:22nCCCCCCCCOOOOOOHHHHHHHH/rB:w1;s1;s2;;;s3s5;s5s6;d3;d4;d5;d6;s4;s6;s1;s2;s7;s7;s8;s8;s13;s14;/rC:;-.5,-.866,0;-.5,.866,0;0,-1.7321,0;.5,2.5981,0;-.5,4.3301,0;0,1.7321,0;0,3.4641,0;-1.5,.866,0;1,-1.7321,0;1.5,2.5981,0;0,5.1962,0;-.5,-2.5981,0;-1.5,4.3301,0;.5,0,0;-1,-.866,0;-.433,1.9821,0;.433,1.4821,0;-.433,3.2141,0;.433,3.7141,0;-.25,-3.0311,0;-1.75,4.7631,0;

Duplicates ChEBI30907_t0;ChEBI47904_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000030750-0000030999/ChEBI30907_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000030750-0000030999/ChEBI30907_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000030750-0000030999/ChEBI30907_t0.sdf

Formula	C₈H₈O₆
MW	200.15
InChIKey	GACSIVHAIFQKTC-KZZMUEETNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	22
Number_Heavy_Atoms	14
Number_Rings	0
Number_Bonds	21
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	6
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	-1.51
logP	-0.3698
PSA	108.74
MR	44.0396
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-235.57258
PM7_Total_Energy_ev	-2862.61919
PM7_Electronic_Energy_ev	-13744.61745
PM7_Dipole_Debye	2.19459
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.923
PM7_LUMO_Energy_ev	-1.638
PM7_COSMO_Area_square_ang	222.44
PM7_COSMO_Volue_cubic_ang	221.38
PM7_Electron_Affinity_ev	1.638
PM7_Ionization_Energy_ev	10.923
PM7_Energy_Gap_ev	9.285
PM7_Global_Hardness_ev	4.6425
PM7_Global_Softness_ev	0.2154011847065159
PM7_Chemical_Potential_ev	-6.2805
PM7_Electronigativity_ev	6.2805
PM7_Back_Donation_Energy_ev	-1.160625
PM7_Electrophilicity_ev	4.248215428109854
OPENEYE_Name	(~{E})-4,6-dioxooct-2-enedioic acid
SMILES	C(=CC(=O)O)C(=O)CC(=O)CC(=O)O
Canonical_SMILES	O=C(CC(=O)CC(=O)O)/C=C/C(=O)O
InChI	1/C8H8O6/c9-5(1-2-7(11)12)3-6(10)4-8(13)14/h1-2H,3-4H2,(H,11,12)(H,13,14)/f/h11,13H
InChI_3D	1S/C8H8O6/c9-5(1-2-7(11)12)3-6(10)4-8(13)14/h1-2H,3-4H2,(H,11,12)(H,13,14)/b2-1+
AuxInfo	1/1/N:1,2,7,8,3,5,4,6,9,11,10,13,12,14/E:(11,12)(13,14)/F:1,2,7,8,3,5,4,6,9,11,13,10,14,12/rA:22nCCCCCCCCOOOOOOHHHHHHHH/rB:w1;s1;s2;;;s3s5;s5s6;d3;d4;d5;d6;s4;s6;s1;s2;s7;s7;s8;s8;s13;s14;/rC:;-.5,-.866,0;-.5,.866,0;0,-1.7321,0;.5,2.5981,0;-.5,4.3301,0;0,1.7321,0;0,3.4641,0;-1.5,.866,0;1,-1.7321,0;1.5,2.5981,0;0,5.1962,0;-.5,-2.5981,0;-1.5,4.3301,0;.5,0,0;-1,-.866,0;-.433,1.9821,0;.433,1.4821,0;-.433,3.2141,0;.433,3.7141,0;-.25,-3.0311,0;-1.75,4.7631,0;
Duplicates	ChEBI30907_t0;ChEBI47904_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000030750-0000030999/ChEBI30907_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000030750-0000030999/ChEBI30907_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000030750-0000030999/ChEBI30907_t0.sdf