CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI177691_t0 (93952)

Formula C₁₀H₁₂O₆

MW 228.2

InChIKey XRKYEQQCLNZTAW-YAQRNVERNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 28

Number_Heavy_Atoms 16

Number_Rings 0

Number_Bonds 27

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 3

HB_Acceptor 6

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP -0.46

logP 0.749

PSA 111.9

MR 54.5514

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -230.05151

PM7_Total_Energy_ev -3161.67283

PM7_Electronic_Energy_ev -18306.15152

PM7_Dipole_Debye 3.41828

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.858

PM7_LUMO_Energy_ev -0.91

PM7_COSMO_Area_square_ang 241.85

PM7_COSMO_Volue_cubic_ang 264.25

PM7_Electron_Affinity_ev 0.91

PM7_Ionization_Energy_ev 9.858

PM7_Energy_Gap_ev 8.948

PM7_Global_Hardness_ev 4.474

PM7_Global_Softness_ev 0.22351363433169424

PM7_Chemical_Potential_ev -5.384

PM7_Electronigativity_ev 5.384

PM7_Back_Donation_Energy_ev -1.1185

PM7_Electrophilicity_ev 3.239545820295038

OPENEYE_Name (~{Z})-3-(dihydroxymethylene)-7-methyl-2,6-dioxo-oct-4-enoic acid

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

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

InChI 1/C10H12O6/c1-5(2)7(11)4-3-6(9(13)14)8(12)10(15)16/h3-5,13-14H,1-2H3,(H,15,16)/f/h15H

InChI_3D 1S/C10H12O6/c1-5(2)7(11)4-3-6(9(13)14)8(12)10(15)16/h3-5,13-14H,1-2H3,(H,15,16)/b4-3-

AuxInfo 1/1/N:8,9,1,2,10,3,6,5,4,7,12,11,14,15,13,16/E:(1,2)(13,14)(15,16)/F:8,9,1,2,10,3,6,5,4,7,12,11,14,15,16,13/E:(1,2)(13,14)/rA:28nCCCCCCCCCCOOOOOOHHHHHHHHHHHH/rB:w1;s1;d3;s3;s2;s5;;;s6s8s9;d5;d6;d7;s4;s4;s7;s1;s2;s8;s8;s8;s9;s9;s9;s10;s14;s15;s16;/rC:;-.5,-.866,0;-.5,.866,0;0,1.7321,0;-1.5,.866,0;-1.5,-.866,0;-2,1.7321,0;-1.134,-2.2321,0;-2.866,-1.2321,0;-2,-1.7321,0;-2,0,0;-2,0,0;-1.5,2.5981,0;1,1.7321,0;-.5,2.5981,0;-3,1.7321,0;.5,0,0;-.25,-1.299,0;-.884,-1.799,0;-1.384,-2.6651,0;-.701,-2.4821,0;-3.116,-1.6651,0;-2.616,-.799,0;-3.299,-.9821,0;-2.25,-2.1651,0;1.25,1.299,0;-.25,3.0311,0;-3.25,2.1651,0;

Duplicates ChEBI177691_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177500-0000177749/ChEBI177691_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177500-0000177749/ChEBI177691_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177500-0000177749/ChEBI177691_t0.sdf

Formula	C₁₀H₁₂O₆
MW	228.2
InChIKey	XRKYEQQCLNZTAW-YAQRNVERNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	28
Number_Heavy_Atoms	16
Number_Rings	0
Number_Bonds	27
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	3
HB_Acceptor	6
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	-0.46
logP	0.749
PSA	111.9
MR	54.5514
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-230.05151
PM7_Total_Energy_ev	-3161.67283
PM7_Electronic_Energy_ev	-18306.15152
PM7_Dipole_Debye	3.41828
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.858
PM7_LUMO_Energy_ev	-0.91
PM7_COSMO_Area_square_ang	241.85
PM7_COSMO_Volue_cubic_ang	264.25
PM7_Electron_Affinity_ev	0.91
PM7_Ionization_Energy_ev	9.858
PM7_Energy_Gap_ev	8.948
PM7_Global_Hardness_ev	4.474
PM7_Global_Softness_ev	0.22351363433169424
PM7_Chemical_Potential_ev	-5.384
PM7_Electronigativity_ev	5.384
PM7_Back_Donation_Energy_ev	-1.1185
PM7_Electrophilicity_ev	3.239545820295038
OPENEYE_Name	(~{Z})-3-(dihydroxymethylene)-7-methyl-2,6-dioxo-oct-4-enoic acid
SMILES	C(=CC(=O)C(C)C)C(=C(O)O)C(=O)C(=O)O
Canonical_SMILES	CC(C(=O)/C=CC(=C(O)O)C(=O)C(=O)O)C
InChI	1/C10H12O6/c1-5(2)7(11)4-3-6(9(13)14)8(12)10(15)16/h3-5,13-14H,1-2H3,(H,15,16)/f/h15H
InChI_3D	1S/C10H12O6/c1-5(2)7(11)4-3-6(9(13)14)8(12)10(15)16/h3-5,13-14H,1-2H3,(H,15,16)/b4-3-
AuxInfo	1/1/N:8,9,1,2,10,3,6,5,4,7,12,11,14,15,13,16/E:(1,2)(13,14)(15,16)/F:8,9,1,2,10,3,6,5,4,7,12,11,14,15,16,13/E:(1,2)(13,14)/rA:28nCCCCCCCCCCOOOOOOHHHHHHHHHHHH/rB:w1;s1;d3;s3;s2;s5;;;s6s8s9;d5;d6;d7;s4;s4;s7;s1;s2;s8;s8;s8;s9;s9;s9;s10;s14;s15;s16;/rC:;-.5,-.866,0;-.5,.866,0;0,1.7321,0;-1.5,.866,0;-1.5,-.866,0;-2,1.7321,0;-1.134,-2.2321,0;-2.866,-1.2321,0;-2,-1.7321,0;-2,0,0;-2,0,0;-1.5,2.5981,0;1,1.7321,0;-.5,2.5981,0;-3,1.7321,0;.5,0,0;-.25,-1.299,0;-.884,-1.799,0;-1.384,-2.6651,0;-.701,-2.4821,0;-3.116,-1.6651,0;-2.616,-.799,0;-3.299,-.9821,0;-2.25,-2.1651,0;1.25,1.299,0;-.25,3.0311,0;-3.25,2.1651,0;
Duplicates	ChEBI177691_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177500-0000177749/ChEBI177691_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177500-0000177749/ChEBI177691_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177500-0000177749/ChEBI177691_t0.sdf