CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI12113_t0 (4838)

Formula C₈H₅O₇

MW 213.12

InChIKey HJIBROWPWNLWHX-CSECLDCWNA-K

Entry_Date 2023-11-01

Net_Charge -3

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 1

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP -0.26

logP -0.0014

PSA 132.13

MR 46.5092

ABS 0.56

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -213.68851

PM7_Total_Energy_ev -3115.12831

PM7_Electronic_Energy_ev -14770.60461

PM7_Dipole_Debye 7.66663

PM7_Point_Group C1

PM7_HOMO_Energy_ev 1.148

PM7_LUMO_Energy_ev 9.664

PM7_COSMO_Area_square_ang 226.55

PM7_COSMO_Volue_cubic_ang 230.18

PM7_Electron_Affinity_ev -9.664

PM7_Ionization_Energy_ev -1.148

PM7_Energy_Gap_ev 8.516

PM7_Global_Hardness_ev 4.258

PM7_Global_Softness_ev 0.23485204321277595

PM7_Chemical_Potential_ev 5.406

PM7_Electronigativity_ev -5.406

PM7_Back_Donation_Energy_ev -1.0645

PM7_Electrophilicity_ev 3.431756223579145

OPENEYE_Name (2~{Z},4~{Z})-5-hydroxypenta-2,4-diene-1,2,5-tricarboxylate

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)/p-3/fC8H5O7/q-3

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:1,2,8,3,4,7,5,6,15,11,14,9,12,10,13/E:(10,11)(12,13)(14,15)/F:m/E:m/rA:20nCCCCCCCCO-O-O-OOOOHHHHH/rB:s1;w1;w2;s3;s4;;s3s7;s5;s6;s7;d5;d6;d7;s4;s1;s2;s8;s8;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;-2,0,0;1.5,-.866,0;0,3.4641,0;-2,1.7321,0;1.5,-2.5981,0;1.5,2.5981,0;-.5,-2.5981,0;.5,0,0;-1,-.866,0;-.433,1.9821,0;.433,1.4821,0;-.25,-3.0311,0;

Duplicates ChEBI12113_t0;ChEBI15376_t0;ChEBI47961_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/ChEBI12113_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/ChEBI12113_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/ChEBI12113_t0.sdf

Formula	C₈H₅O₇
MW	213.12
InChIKey	HJIBROWPWNLWHX-CSECLDCWNA-K
Entry_Date	2023-11-01
Net_Charge	-3
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	1
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	-0.26
logP	-0.0014
PSA	132.13
MR	46.5092
ABS	0.56
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-213.68851
PM7_Total_Energy_ev	-3115.12831
PM7_Electronic_Energy_ev	-14770.60461
PM7_Dipole_Debye	7.66663
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	1.148
PM7_LUMO_Energy_ev	9.664
PM7_COSMO_Area_square_ang	226.55
PM7_COSMO_Volue_cubic_ang	230.18
PM7_Electron_Affinity_ev	-9.664
PM7_Ionization_Energy_ev	-1.148
PM7_Energy_Gap_ev	8.516
PM7_Global_Hardness_ev	4.258
PM7_Global_Softness_ev	0.23485204321277595
PM7_Chemical_Potential_ev	5.406
PM7_Electronigativity_ev	-5.406
PM7_Back_Donation_Energy_ev	-1.0645
PM7_Electrophilicity_ev	3.431756223579145
OPENEYE_Name	(2~{Z},4~{Z})-5-hydroxypenta-2,4-diene-1,2,5-tricarboxylate
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)/p-3/fC8H5O7/q-3
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:1,2,8,3,4,7,5,6,15,11,14,9,12,10,13/E:(10,11)(12,13)(14,15)/F:m/E:m/rA:20nCCCCCCCCO-O-O-OOOOHHHHH/rB:s1;w1;w2;s3;s4;;s3s7;s5;s6;s7;d5;d6;d7;s4;s1;s2;s8;s8;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;-2,0,0;1.5,-.866,0;0,3.4641,0;-2,1.7321,0;1.5,-2.5981,0;1.5,2.5981,0;-.5,-2.5981,0;.5,0,0;-1,-.866,0;-.433,1.9821,0;.433,1.4821,0;-.25,-3.0311,0;
Duplicates	ChEBI12113_t0;ChEBI15376_t0;ChEBI47961_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/ChEBI12113_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/ChEBI12113_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/ChEBI12113_t0.sdf