CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI2040_t0 (447)

Formula C₈H₈O₇

MW 216.15

InChIKey HJIBROWPWNLWHX-TUSFSZEUNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 23

Number_Heavy_Atoms 15

Number_Rings 0

Number_Bonds 22

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 7

HB_Donor 4

HB_Acceptor 7

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP -2.17

logP -0.0014

PSA 132.13

MR 46.5092

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -275.09698

PM7_Total_Energy_ev -3157.79865

PM7_Electronic_Energy_ev -15966.11477

PM7_Dipole_Debye 1.74366

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.901

PM7_LUMO_Energy_ev -1.623

PM7_COSMO_Area_square_ang 227.76

PM7_COSMO_Volue_cubic_ang 230.76

PM7_Electron_Affinity_ev 1.623

PM7_Ionization_Energy_ev 9.901

PM7_Energy_Gap_ev 8.278

PM7_Global_Hardness_ev 4.139

PM7_Global_Softness_ev 0.24160425223483933

PM7_Chemical_Potential_ev -5.762

PM7_Electronigativity_ev 5.762

PM7_Back_Donation_Energy_ev -1.03475

PM7_Electrophilicity_ev 4.010708383667552

OPENEYE_Name (2~{Z},4~{E})-5-hydroxypenta-2,4-diene-1,2,5-tricarboxylic acid

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

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

InChI 1/C8H8O7/c9-5(8(14)15)2-1-4(7(12)13)3-6(10)11/h1-2,9H,3H2,(H,10,11)(H,12,13)(H,14,15)/f/h10,12,14H

InChI_3D 1S/C8H8O7/c9-5(8(14)15)2-1-4(7(12)13)3-6(10)11/h1-2,9H,3H2,(H,10,11)(H,12,13)(H,14,15)/b4-1-,5-2+

AuxInfo 1/1/N:1,2,8,3,4,7,5,6,12,11,15,9,13,10,14/E:(10,11)(12,13)(14,15)/F:1,2,8,3,4,7,5,6,12,15,11,13,9,14,10/rA:23nCCCCCCCCOOOOOOOHHHHHHHH/rB:s1;w1;w2;s3;s4;;s3s7;d5;d6;d7;s4;s5;s6;s7;s1;s2;s8;s8;s12;s13;s14;s15;/rC:;-.5,-.866,0;-.5,.866,0;0,-1.7321,0;-1.5,.866,0;1,-1.7321,0;.5,2.5981,0;0,1.7321,0;-2,1.7321,0;1.5,-2.5981,0;1.5,2.5981,0;-.5,-2.5981,0;-2,0,0;1.5,-.866,0;0,3.4641,0;.5,0,0;-1,-.866,0;-.433,1.9821,0;.433,1.4821,0;-.25,-3.0311,0;-2.5,0,0;2,-.866,0;.25,3.8971,0;

Duplicates ChEBI2040_t0;ChEBI47959_t0;ChEBI47960_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/ChEBI2040_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/ChEBI2040_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/ChEBI2040_t0.sdf

Formula	C₈H₈O₇
MW	216.15
InChIKey	HJIBROWPWNLWHX-TUSFSZEUNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	23
Number_Heavy_Atoms	15
Number_Rings	0
Number_Bonds	22
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	7
HB_Donor	4
HB_Acceptor	7
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	-2.17
logP	-0.0014
PSA	132.13
MR	46.5092
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-275.09698
PM7_Total_Energy_ev	-3157.79865
PM7_Electronic_Energy_ev	-15966.11477
PM7_Dipole_Debye	1.74366
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.901
PM7_LUMO_Energy_ev	-1.623
PM7_COSMO_Area_square_ang	227.76
PM7_COSMO_Volue_cubic_ang	230.76
PM7_Electron_Affinity_ev	1.623
PM7_Ionization_Energy_ev	9.901
PM7_Energy_Gap_ev	8.278
PM7_Global_Hardness_ev	4.139
PM7_Global_Softness_ev	0.24160425223483933
PM7_Chemical_Potential_ev	-5.762
PM7_Electronigativity_ev	5.762
PM7_Back_Donation_Energy_ev	-1.03475
PM7_Electrophilicity_ev	4.010708383667552
OPENEYE_Name	(2~{Z},4~{E})-5-hydroxypenta-2,4-diene-1,2,5-tricarboxylic acid
SMILES	C(=C(C(=O)O)CC(=O)O)C=C(C(=O)O)O
Canonical_SMILES	OC(=O)C/C(=C/C=C(C(=O)O)/O)/C(=O)O
InChI	1/C8H8O7/c9-5(8(14)15)2-1-4(7(12)13)3-6(10)11/h1-2,9H,3H2,(H,10,11)(H,12,13)(H,14,15)/f/h10,12,14H
InChI_3D	1S/C8H8O7/c9-5(8(14)15)2-1-4(7(12)13)3-6(10)11/h1-2,9H,3H2,(H,10,11)(H,12,13)(H,14,15)/b4-1-,5-2+
AuxInfo	1/1/N:1,2,8,3,4,7,5,6,12,11,15,9,13,10,14/E:(10,11)(12,13)(14,15)/F:1,2,8,3,4,7,5,6,12,15,11,13,9,14,10/rA:23nCCCCCCCCOOOOOOOHHHHHHHH/rB:s1;w1;w2;s3;s4;;s3s7;d5;d6;d7;s4;s5;s6;s7;s1;s2;s8;s8;s12;s13;s14;s15;/rC:;-.5,-.866,0;-.5,.866,0;0,-1.7321,0;-1.5,.866,0;1,-1.7321,0;.5,2.5981,0;0,1.7321,0;-2,1.7321,0;1.5,-2.5981,0;1.5,2.5981,0;-.5,-2.5981,0;-2,0,0;1.5,-.866,0;0,3.4641,0;.5,0,0;-1,-.866,0;-.433,1.9821,0;.433,1.4821,0;-.25,-3.0311,0;-2.5,0,0;2,-.866,0;.25,3.8971,0;
Duplicates	ChEBI2040_t0;ChEBI47959_t0;ChEBI47960_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/ChEBI2040_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/ChEBI2040_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/ChEBI2040_t0.sdf