CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI1467_t0 (352)

Formula C₇H₁₀O₅

MW 174.15

InChIKey HIIZAGQWABAMRR-FLKJISBTNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 22

Number_Heavy_Atoms 12

Number_Rings 0

Number_Bonds 21

Rotat_Bonds 6

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 5

HB_Donor 2

HB_Acceptor 5

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -0.73

logP -0.0031

PSA 91.67

MR 39.5066

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -217.7097

PM7_Total_Energy_ev -2471.87311

PM7_Electronic_Energy_ev -12564.51781

PM7_Dipole_Debye 1.95593

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.731

PM7_LUMO_Energy_ev -0.889

PM7_COSMO_Area_square_ang 190.78

PM7_COSMO_Volue_cubic_ang 202.52

PM7_Electron_Affinity_ev 0.889

PM7_Ionization_Energy_ev 10.731

PM7_Energy_Gap_ev 9.842

PM7_Global_Hardness_ev 4.921

PM7_Global_Softness_ev 0.203210729526519

PM7_Chemical_Potential_ev -5.81

PM7_Electronigativity_ev 5.81

PM7_Back_Donation_Energy_ev -1.23025

PM7_Electrophilicity_ev 3.429800853485064

OPENEYE_Name (2~{S})-2-isopropyl-3-oxo-butanedioic acid

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

Canonical_SMILES OC(=O)C(=O)[C@@H](C(=O)O)C(C)C

InChI 1/C7H10O5/c1-3(2)4(6(9)10)5(8)7(11)12/h3-4H,1-2H3,(H,9,10)(H,11,12)/f/h9,11H

InChI_3D 1S/C7H10O5/c1-3(2)4(6(9)10)5(8)7(11)12/h3-4H,1-2H3,(H,9,10)(H,11,12)/t4-/m0/s1

AuxInfo 1/1/N:4,5,7,6,1,3,2,8,10,12,9,11/E:(1,2)(9,10)(11,12)/F:4,5,7,6,1,3,2,8,12,10,11,9/E:(1,2)/rA:22cCCCCCCCOOOOOHHHHHHHHHH/rB:s1;;;;s1s3;s4s5s6;d1;d2;d3;s2;s3;s4;s4;s4;s5;s5;s5;s6;s7;s11;s12;/rC:;-.5,-.866,0;-1.366,.366,0;-.134,2.2321,0;-1.5,2.5981,0;-.5,.866,0;-1,1.7321,0;1,0,0;-1.5,-.866,0;-1.366,-.634,0;0,-1.7321,0;-2.2321,.866,0;.116,1.799,0;.299,2.4821,0;-.384,2.6651,0;-1.067,2.8481,0;-1.933,2.3481,0;-1.75,3.0311,0;-.067,1.116,0;-1.433,1.4821,0;-.25,-2.1651,0;-2.6651,.616,0;

Duplicates ChEBI1467_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/ChEBI1467_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/ChEBI1467_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/ChEBI1467_t0.sdf

Formula	C₇H₁₀O₅
MW	174.15
InChIKey	HIIZAGQWABAMRR-FLKJISBTNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	22
Number_Heavy_Atoms	12
Number_Rings	0
Number_Bonds	21
Rotat_Bonds	6
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	5
HB_Donor	2
HB_Acceptor	5
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-0.73
logP	-0.0031
PSA	91.67
MR	39.5066
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-217.7097
PM7_Total_Energy_ev	-2471.87311
PM7_Electronic_Energy_ev	-12564.51781
PM7_Dipole_Debye	1.95593
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.731
PM7_LUMO_Energy_ev	-0.889
PM7_COSMO_Area_square_ang	190.78
PM7_COSMO_Volue_cubic_ang	202.52
PM7_Electron_Affinity_ev	0.889
PM7_Ionization_Energy_ev	10.731
PM7_Energy_Gap_ev	9.842
PM7_Global_Hardness_ev	4.921
PM7_Global_Softness_ev	0.203210729526519
PM7_Chemical_Potential_ev	-5.81
PM7_Electronigativity_ev	5.81
PM7_Back_Donation_Energy_ev	-1.23025
PM7_Electrophilicity_ev	3.429800853485064
OPENEYE_Name	(2~{S})-2-isopropyl-3-oxo-butanedioic acid
SMILES	C(=O)(C(=O)O)C(C(=O)O)C(C)C
Canonical_SMILES	OC(=O)C(=O)[C@@H](C(=O)O)C(C)C
InChI	1/C7H10O5/c1-3(2)4(6(9)10)5(8)7(11)12/h3-4H,1-2H3,(H,9,10)(H,11,12)/f/h9,11H
InChI_3D	1S/C7H10O5/c1-3(2)4(6(9)10)5(8)7(11)12/h3-4H,1-2H3,(H,9,10)(H,11,12)/t4-/m0/s1
AuxInfo	1/1/N:4,5,7,6,1,3,2,8,10,12,9,11/E:(1,2)(9,10)(11,12)/F:4,5,7,6,1,3,2,8,12,10,11,9/E:(1,2)/rA:22cCCCCCCCOOOOOHHHHHHHHHH/rB:s1;;;;s1s3;s4s5s6;d1;d2;d3;s2;s3;s4;s4;s4;s5;s5;s5;s6;s7;s11;s12;/rC:;-.5,-.866,0;-1.366,.366,0;-.134,2.2321,0;-1.5,2.5981,0;-.5,.866,0;-1,1.7321,0;1,0,0;-1.5,-.866,0;-1.366,-.634,0;0,-1.7321,0;-2.2321,.866,0;.116,1.799,0;.299,2.4821,0;-.384,2.6651,0;-1.067,2.8481,0;-1.933,2.3481,0;-1.75,3.0311,0;-.067,1.116,0;-1.433,1.4821,0;-.25,-2.1651,0;-2.6651,.616,0;
Duplicates	ChEBI1467_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/ChEBI1467_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/ChEBI1467_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/ChEBI1467_t0.sdf