CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI188962_t0 (103239)

Formula C₅H₆O₅

MW 146.1

InChIKey TXZJKNIRHCEURY-AUDIXQRPNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 16

Number_Heavy_Atoms 10

Number_Rings 0

Number_Bonds 15

Rotat_Bonds 6

Unbranched_Chain 2

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 -1.68

logP -0.0124

PSA 94.83

MR 30.7904

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -204.82111

PM7_Total_Energy_ev -2171.84305

PM7_Electronic_Energy_ev -8959.26422

PM7_Dipole_Debye 2.05689

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.193

PM7_LUMO_Energy_ev -0.765

PM7_COSMO_Area_square_ang 166.63

PM7_COSMO_Volue_cubic_ang 157.74

PM7_Electron_Affinity_ev 0.765

PM7_Ionization_Energy_ev 10.193

PM7_Energy_Gap_ev 9.428

PM7_Global_Hardness_ev 4.714

PM7_Global_Softness_ev 0.21213406873143828

PM7_Chemical_Potential_ev -5.479

PM7_Electronigativity_ev 5.479

PM7_Back_Donation_Energy_ev -1.1785

PM7_Electrophilicity_ev 3.184073080186678

OPENEYE_Name (~{Z})-2-hydroxypent-2-enedioic acid

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

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

InChI 1/C5H6O5/c6-3(5(9)10)1-2-4(7)8/h1,6H,2H2,(H,7,8)(H,9,10)/f/h7,9H

InChI_3D 1S/C5H6O5/c6-3(5(9)10)1-2-4(7)8/h1,6H,2H2,(H,7,8)(H,9,10)/b3-1-

AuxInfo 1/1/N:1,5,2,4,3,8,7,10,6,9/E:(7,8)(9,10)/F:1,5,2,4,3,8,10,7,9,6/rA:16nCCCCCOOOOOHHHHHH/rB:w1;s2;;s1s4;d3;d4;s2;s3;s4;s1;s5;s5;s8;s9;s10;/rC:;-.5,-.866,0;0,-1.7321,0;-1,1.7321,0;-.5,.866,0;-.5,-2.5981,0;-.5,2.5981,0;-1.5,-.866,0;1,-1.7321,0;-2,1.7321,0;.5,0,0;-.933,.616,0;-.067,1.116,0;-1.75,-1.299,0;1.25,-2.1651,0;-2.25,2.1651,0;

Duplicates ChEBI188962_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188962_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188962_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188962_t0.sdf

Formula	C₅H₆O₅
MW	146.1
InChIKey	TXZJKNIRHCEURY-AUDIXQRPNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	16
Number_Heavy_Atoms	10
Number_Rings	0
Number_Bonds	15
Rotat_Bonds	6
Unbranched_Chain	2
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	-1.68
logP	-0.0124
PSA	94.83
MR	30.7904
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-204.82111
PM7_Total_Energy_ev	-2171.84305
PM7_Electronic_Energy_ev	-8959.26422
PM7_Dipole_Debye	2.05689
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.193
PM7_LUMO_Energy_ev	-0.765
PM7_COSMO_Area_square_ang	166.63
PM7_COSMO_Volue_cubic_ang	157.74
PM7_Electron_Affinity_ev	0.765
PM7_Ionization_Energy_ev	10.193
PM7_Energy_Gap_ev	9.428
PM7_Global_Hardness_ev	4.714
PM7_Global_Softness_ev	0.21213406873143828
PM7_Chemical_Potential_ev	-5.479
PM7_Electronigativity_ev	5.479
PM7_Back_Donation_Energy_ev	-1.1785
PM7_Electrophilicity_ev	3.184073080186678
OPENEYE_Name	(~{Z})-2-hydroxypent-2-enedioic acid
SMILES	C(=C(C(=O)O)O)CC(=O)O
Canonical_SMILES	OC(=O)C/C=C(/C(=O)O)O
InChI	1/C5H6O5/c6-3(5(9)10)1-2-4(7)8/h1,6H,2H2,(H,7,8)(H,9,10)/f/h7,9H
InChI_3D	1S/C5H6O5/c6-3(5(9)10)1-2-4(7)8/h1,6H,2H2,(H,7,8)(H,9,10)/b3-1-
AuxInfo	1/1/N:1,5,2,4,3,8,7,10,6,9/E:(7,8)(9,10)/F:1,5,2,4,3,8,10,7,9,6/rA:16nCCCCCOOOOOHHHHHH/rB:w1;s2;;s1s4;d3;d4;s2;s3;s4;s1;s5;s5;s8;s9;s10;/rC:;-.5,-.866,0;0,-1.7321,0;-1,1.7321,0;-.5,.866,0;-.5,-2.5981,0;-.5,2.5981,0;-1.5,-.866,0;1,-1.7321,0;-2,1.7321,0;.5,0,0;-.933,.616,0;-.067,1.116,0;-1.75,-1.299,0;1.25,-2.1651,0;-2.25,2.1651,0;
Duplicates	ChEBI188962_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188962_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188962_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188962_t0.sdf