CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI28977 (8525)

Formula C₁₀H₁₀O₆

MW 226.19

InChIKey QIADQBIXDULDTJ-KRWIDSGJNA-L

Entry_Date 2023-11-01

Net_Charge -2

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 1

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 0.92

logP 0.749

PSA 111.9

MR 54.5514

ABS 0.56

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -250.55239

PM7_Total_Energy_ev -3135.94179

PM7_Electronic_Energy_ev -17757.49312

PM7_Dipole_Debye 7.49672

PM7_Point_Group C1

PM7_HOMO_Energy_ev -1.824

PM7_LUMO_Energy_ev 6.253

PM7_COSMO_Area_square_ang 231.96

PM7_COSMO_Volue_cubic_ang 264.23

PM7_Electron_Affinity_ev -6.253

PM7_Ionization_Energy_ev 1.824

PM7_Energy_Gap_ev 8.077

PM7_Global_Hardness_ev 4.0385

PM7_Global_Softness_ev 0.2476166893648632

PM7_Chemical_Potential_ev 2.2145

PM7_Electronigativity_ev -2.2145

PM7_Back_Donation_Energy_ev -1.009625

PM7_Electrophilicity_ev 0.6071573913581776

OPENEYE_Name (~{Z})-2-hydroxy-3-[(~{Z})-4-methyl-3-oxo-pent-1-enyl]but-2-enedioate

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

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

InChI 1/C10H12O6/c1-5(2)7(11)4-3-6(9(13)14)8(12)10(15)16/h3-5,12H,1-2H3,(H,13,14)(H,15,16)/p-2/fC10H10O6/q-2

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

AuxInfo 1/1/N:8,9,1,2,10,3,5,4,6,7,13,16,11,14,12,15/E:(1,2)(13,14)(15,16)/F:m/E:m/rA:26nCCCCCCCCCCO-O-OOOOHHHHHHHHHH/rB:w1;s1;w3;s2;s3;s4;;;s5s8s9;s6;s7;d5;d6;d7;s4;s1;s2;s8;s8;s8;s9;s9;s9;s10;s16;/rC:;-.5,-.866,0;-.5,.866,0;0,1.7321,0;-1.5,-.866,0;-1.5,.866,0;1,1.7321,0;-1.134,-2.2321,0;-2.866,-1.2321,0;-2,-1.7321,0;-2,1.7321,0;1.5,.866,0;-2,0,0;-2,0,0;1.5,2.5981,0;-.5,2.5981,0;.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;-1,2.5981,0;

Duplicates ChEBI28977;ChEBI79383_p7;ChEBI177691_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028750-0000028999/ChEBI28977.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028750-0000028999/ChEBI28977.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028750-0000028999/ChEBI28977.sdf

Formula	C₁₀H₁₀O₆
MW	226.19
InChIKey	QIADQBIXDULDTJ-KRWIDSGJNA-L
Entry_Date	2023-11-01
Net_Charge	-2
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	1
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	0.92
logP	0.749
PSA	111.9
MR	54.5514
ABS	0.56
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-250.55239
PM7_Total_Energy_ev	-3135.94179
PM7_Electronic_Energy_ev	-17757.49312
PM7_Dipole_Debye	7.49672
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-1.824
PM7_LUMO_Energy_ev	6.253
PM7_COSMO_Area_square_ang	231.96
PM7_COSMO_Volue_cubic_ang	264.23
PM7_Electron_Affinity_ev	-6.253
PM7_Ionization_Energy_ev	1.824
PM7_Energy_Gap_ev	8.077
PM7_Global_Hardness_ev	4.0385
PM7_Global_Softness_ev	0.2476166893648632
PM7_Chemical_Potential_ev	2.2145
PM7_Electronigativity_ev	-2.2145
PM7_Back_Donation_Energy_ev	-1.009625
PM7_Electrophilicity_ev	0.6071573913581776
OPENEYE_Name	(~{Z})-2-hydroxy-3-[(~{Z})-4-methyl-3-oxo-pent-1-enyl]but-2-enedioate
SMILES	C(=CC(=O)C(C)C)C(=C(C(=O)[O-])O)C(=O)[O-]
Canonical_SMILES	CC(C(=O)/C=CC(=C(/C(=O)O)O)C(=O)O)C
InChI	1/C10H12O6/c1-5(2)7(11)4-3-6(9(13)14)8(12)10(15)16/h3-5,12H,1-2H3,(H,13,14)(H,15,16)/p-2/fC10H10O6/q-2
InChI_3D	1S/C10H12O6/c1-5(2)7(11)4-3-6(9(13)14)8(12)10(15)16/h3-5,12H,1-2H3,(H,13,14)(H,15,16)/b4-3-,8-6-
AuxInfo	1/1/N:8,9,1,2,10,3,5,4,6,7,13,16,11,14,12,15/E:(1,2)(13,14)(15,16)/F:m/E:m/rA:26nCCCCCCCCCCO-O-OOOOHHHHHHHHHH/rB:w1;s1;w3;s2;s3;s4;;;s5s8s9;s6;s7;d5;d6;d7;s4;s1;s2;s8;s8;s8;s9;s9;s9;s10;s16;/rC:;-.5,-.866,0;-.5,.866,0;0,1.7321,0;-1.5,-.866,0;-1.5,.866,0;1,1.7321,0;-1.134,-2.2321,0;-2.866,-1.2321,0;-2,-1.7321,0;-2,1.7321,0;1.5,.866,0;-2,0,0;-2,0,0;1.5,2.5981,0;-.5,2.5981,0;.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;-1,2.5981,0;
Duplicates	ChEBI28977;ChEBI79383_p7;ChEBI177691_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028750-0000028999/ChEBI28977.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028750-0000028999/ChEBI28977.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028750-0000028999/ChEBI28977.sdf