CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI1162_t0 (282)

Formula C₇H₈O₅

MW 172.14

InChIKey ZBCBETMBSDTINL-FLKJISBTNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 20

Number_Heavy_Atoms 12

Number_Rings 0

Number_Bonds 19

Rotat_Bonds 7

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 5

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -0.94

logP 0.5438

PSA 94.83

MR 39.9304

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -189.67299

PM7_Total_Energy_ev -2444.04066

PM7_Electronic_Energy_ev -10870.12622

PM7_Dipole_Debye 3.09305

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.579

PM7_LUMO_Energy_ev -1.075

PM7_COSMO_Area_square_ang 203.21

PM7_COSMO_Volue_cubic_ang 195

PM7_Electron_Affinity_ev 1.075

PM7_Ionization_Energy_ev 9.579

PM7_Energy_Gap_ev 8.504

PM7_Global_Hardness_ev 4.252

PM7_Global_Softness_ev 0.23518344308560676

PM7_Chemical_Potential_ev -5.327

PM7_Electronigativity_ev 5.327

PM7_Back_Donation_Energy_ev -1.063

PM7_Electrophilicity_ev 3.336891933207902

OPENEYE_Name (2~{Z},4~{E})-2-hydroxyhepta-2,4-dienedioic acid

SMILES C(=CCC(=O)O)C=C(C(=O)O)O

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

InChI 1/C7H8O5/c8-5(7(11)12)3-1-2-4-6(9)10/h1-3,8H,4H2,(H,9,10)(H,11,12)/f/h9,11H

InChI_3D 1S/C7H8O5/c8-5(7(11)12)3-1-2-4-6(9)10/h1-3,8H,4H2,(H,9,10)(H,11,12)/b2-1+,5-3-

AuxInfo 1/1/N:1,3,2,7,4,6,5,10,9,12,8,11/E:(9,10)(11,12)/F:1,3,2,7,4,6,5,10,12,9,11,8/rA:20nCCCCCCCOOOOOHHHHHHHH/rB:s1;w1;w2;s4;;s3s6;d5;d6;s4;s5;s6;s1;s2;s3;s7;s7;s10;s11;s12;/rC:;-.5,-.866,0;-.5,.866,0;0,-1.7321,0;1,-1.7321,0;.5,2.5981,0;0,1.7321,0;1.5,-2.5981,0;1.5,2.5981,0;-.5,-2.5981,0;1.5,-.866,0;0,3.4641,0;.5,0,0;-1,-.866,0;-1,.866,0;-.433,1.9821,0;.433,1.4821,0;-.25,-3.0311,0;2,-.866,0;.25,3.8971,0;

Duplicates ChEBI1162_t0;ChEBI87771_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/ChEBI1162_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/ChEBI1162_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/ChEBI1162_t0.sdf

Formula	C₇H₈O₅
MW	172.14
InChIKey	ZBCBETMBSDTINL-FLKJISBTNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	20
Number_Heavy_Atoms	12
Number_Rings	0
Number_Bonds	19
Rotat_Bonds	7
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	5
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-0.94
logP	0.5438
PSA	94.83
MR	39.9304
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-189.67299
PM7_Total_Energy_ev	-2444.04066
PM7_Electronic_Energy_ev	-10870.12622
PM7_Dipole_Debye	3.09305
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.579
PM7_LUMO_Energy_ev	-1.075
PM7_COSMO_Area_square_ang	203.21
PM7_COSMO_Volue_cubic_ang	195
PM7_Electron_Affinity_ev	1.075
PM7_Ionization_Energy_ev	9.579
PM7_Energy_Gap_ev	8.504
PM7_Global_Hardness_ev	4.252
PM7_Global_Softness_ev	0.23518344308560676
PM7_Chemical_Potential_ev	-5.327
PM7_Electronigativity_ev	5.327
PM7_Back_Donation_Energy_ev	-1.063
PM7_Electrophilicity_ev	3.336891933207902
OPENEYE_Name	(2~{Z},4~{E})-2-hydroxyhepta-2,4-dienedioic acid
SMILES	C(=CCC(=O)O)C=C(C(=O)O)O
Canonical_SMILES	OC(=O)C/C=C/C=C(/C(=O)O)O
InChI	1/C7H8O5/c8-5(7(11)12)3-1-2-4-6(9)10/h1-3,8H,4H2,(H,9,10)(H,11,12)/f/h9,11H
InChI_3D	1S/C7H8O5/c8-5(7(11)12)3-1-2-4-6(9)10/h1-3,8H,4H2,(H,9,10)(H,11,12)/b2-1+,5-3-
AuxInfo	1/1/N:1,3,2,7,4,6,5,10,9,12,8,11/E:(9,10)(11,12)/F:1,3,2,7,4,6,5,10,12,9,11,8/rA:20nCCCCCCCOOOOOHHHHHHHH/rB:s1;w1;w2;s4;;s3s6;d5;d6;s4;s5;s6;s1;s2;s3;s7;s7;s10;s11;s12;/rC:;-.5,-.866,0;-.5,.866,0;0,-1.7321,0;1,-1.7321,0;.5,2.5981,0;0,1.7321,0;1.5,-2.5981,0;1.5,2.5981,0;-.5,-2.5981,0;1.5,-.866,0;0,3.4641,0;.5,0,0;-1,-.866,0;-1,.866,0;-.433,1.9821,0;.433,1.4821,0;-.25,-3.0311,0;2,-.866,0;.25,3.8971,0;
Duplicates	ChEBI1162_t0;ChEBI87771_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/ChEBI1162_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/ChEBI1162_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/ChEBI1162_t0.sdf