CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI1467_t1 (353)

Formula C₇H₈O₅

MW 172.14

InChIKey YTETYVODQVVQML-UNWGINLWNA-L

Entry_Date 2023-11-01

Net_Charge -2

Number_Atoms 22

Number_Heavy_Atoms 12

Number_Rings 0

Number_Bonds 21

Rotat_Bonds 6

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 5

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 0.61

logP 0.6237

PSA 94.83

MR 40.4044

ABS 0.56

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -207.0244

PM7_Total_Energy_ev -2444.69993

PM7_Electronic_Energy_ev -11792.30808

PM7_Dipole_Debye 10.6113

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -1.038

PM7_LUMO_Energy_ev 8.634

PM7_COSMO_Area_square_ang 187.49

PM7_COSMO_Volue_cubic_ang 197.49

PM7_Electron_Affinity_ev -8.634

PM7_Ionization_Energy_ev 1.038

PM7_Energy_Gap_ev 9.672

PM7_Global_Hardness_ev 4.836

PM7_Global_Softness_ev 0.20678246484698098

PM7_Chemical_Potential_ev 3.798

PM7_Electronigativity_ev -3.798

PM7_Back_Donation_Energy_ev -1.209

PM7_Electrophilicity_ev 1.4913982630272953

OPENEYE_Name (~{E})-2-hydroxy-3-isopropyl-but-2-enedioate

SMILES C(=C(C(=O)[O-])C(C)C)(C(=O)[O-])O

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

InChI 1/C7H10O5/c1-3(2)4(6(9)10)5(8)7(11)12/h3,8H,1-2H3,(H,9,10)(H,11,12)/p-2/fC7H8O5/q-2

InChI_3D 1S/C7H10O5/c1-3(2)4(6(9)10)5(8)7(11)12/h3,8H,1-2H3,(H,9,10)(H,11,12)/b5-4+

AuxInfo 1/1/N:4,5,7,6,1,3,2,8,10,12,9,11/E:(1,2)(9,10)(11,12)/F:m/E:m/rA:20nCCCCCCCOOOO-O-HHHHHHHH/rB:s1;;;;w1s3;s4s5s6;s1;d2;d3;s2;s3;s4;s4;s4;s5;s5;s5;s7;s8;/rC:;-.5,-.866,0;1.5,-.866,0;.634,1.366,0;2.366,.366,0;1,0,0;1.5,.866,0;-.5,.866,0;-1.5,-.866,0;2.5,-.866,0;0,-1.7321,0;1,-1.7321,0;.884,1.799,0;.384,.933,0;.201,1.616,0;2.116,-.067,0;2.616,.799,0;2.799,.116,0;1.75,1.299,0;-1,.866,0;

Duplicates ChEBI1467_t1;ChEBI17214_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/ChEBI1467_t1.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/ChEBI1467_t1.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/ChEBI1467_t1.sdf

Formula	C₇H₈O₅
MW	172.14
InChIKey	YTETYVODQVVQML-UNWGINLWNA-L
Entry_Date	2023-11-01
Net_Charge	-2
Number_Atoms	22
Number_Heavy_Atoms	12
Number_Rings	0
Number_Bonds	21
Rotat_Bonds	6
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	5
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	0.61
logP	0.6237
PSA	94.83
MR	40.4044
ABS	0.56
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-207.0244
PM7_Total_Energy_ev	-2444.69993
PM7_Electronic_Energy_ev	-11792.30808
PM7_Dipole_Debye	10.6113
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-1.038
PM7_LUMO_Energy_ev	8.634
PM7_COSMO_Area_square_ang	187.49
PM7_COSMO_Volue_cubic_ang	197.49
PM7_Electron_Affinity_ev	-8.634
PM7_Ionization_Energy_ev	1.038
PM7_Energy_Gap_ev	9.672
PM7_Global_Hardness_ev	4.836
PM7_Global_Softness_ev	0.20678246484698098
PM7_Chemical_Potential_ev	3.798
PM7_Electronigativity_ev	-3.798
PM7_Back_Donation_Energy_ev	-1.209
PM7_Electrophilicity_ev	1.4913982630272953
OPENEYE_Name	(~{E})-2-hydroxy-3-isopropyl-but-2-enedioate
SMILES	C(=C(C(=O)[O-])C(C)C)(C(=O)[O-])O
Canonical_SMILES	CC(/C(=C(/C(=O)O)O)/C(=O)O)C
InChI	1/C7H10O5/c1-3(2)4(6(9)10)5(8)7(11)12/h3,8H,1-2H3,(H,9,10)(H,11,12)/p-2/fC7H8O5/q-2
InChI_3D	1S/C7H10O5/c1-3(2)4(6(9)10)5(8)7(11)12/h3,8H,1-2H3,(H,9,10)(H,11,12)/b5-4+
AuxInfo	1/1/N:4,5,7,6,1,3,2,8,10,12,9,11/E:(1,2)(9,10)(11,12)/F:m/E:m/rA:20nCCCCCCCOOOO-O-HHHHHHHH/rB:s1;;;;w1s3;s4s5s6;s1;d2;d3;s2;s3;s4;s4;s4;s5;s5;s5;s7;s8;/rC:;-.5,-.866,0;1.5,-.866,0;.634,1.366,0;2.366,.366,0;1,0,0;1.5,.866,0;-.5,.866,0;-1.5,-.866,0;2.5,-.866,0;0,-1.7321,0;1,-1.7321,0;.884,1.799,0;.384,.933,0;.201,1.616,0;2.116,-.067,0;2.616,.799,0;2.799,.116,0;1.75,1.299,0;-1,.866,0;
Duplicates	ChEBI1467_t1;ChEBI17214_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/ChEBI1467_t1.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/ChEBI1467_t1.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/ChEBI1467_t1.sdf