CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI17214_t0 (6224)

Formula C₇H₈O₅

MW 172.14

InChIKey HIIZAGQWABAMRR-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 1

ONatoms 5

HB_Donor 2

HB_Acceptor 5

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 0.35

logP -0.0031

PSA 91.67

MR 39.5066

ABS 0.56

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -221.8653

PM7_Total_Energy_ev -2445.40906

PM7_Electronic_Energy_ev -11864.06079

PM7_Dipole_Debye 10.13357

PM7_Point_Group C1

PM7_HOMO_Energy_ev -1.234

PM7_LUMO_Energy_ev 8.023

PM7_COSMO_Area_square_ang 188.9

PM7_COSMO_Volue_cubic_ang 199.99

PM7_Electron_Affinity_ev -8.023

PM7_Ionization_Energy_ev 1.234

PM7_Energy_Gap_ev 9.257

PM7_Global_Hardness_ev 4.6285

PM7_Global_Softness_ev 0.21605271686291455

PM7_Chemical_Potential_ev 3.3945

PM7_Electronigativity_ev -3.3945

PM7_Back_Donation_Energy_ev -1.157125

PM7_Electrophilicity_ev 1.2447477854596523

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

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)/p-2/fC7H8O5/q-2

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:4,5,7,6,1,3,2,10,9,12,8,11/E:(1,2)(9,10)(11,12)/F:m/E:m/rA:20cCCCCCCCO-O-OOOHHHHHHHH/rB:s1;;;;s1s3;s4s5s6;s2;s3;d1;d2;d3;s4;s4;s4;s5;s5;s5;s6;s7;/rC:;-.5,-.866,0;-1.366,.366,0;-.134,2.2321,0;1.2321,1.866,0;-.5,.866,0;.366,1.366,0;0,-1.7321,0;-1.366,-.634,0;1,0,0;-1.5,-.866,0;-2.2321,.866,0;.299,2.4821,0;-.567,1.9821,0;-.384,2.6651,0;.9821,2.299,0;1.4821,1.433,0;1.6651,2.116,0;-.75,1.299,0;.616,.933,0;

Duplicates ChEBI17214_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/ChEBI17214_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/ChEBI17214_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/ChEBI17214_t0.sdf

Formula	C₇H₈O₅
MW	172.14
InChIKey	HIIZAGQWABAMRR-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	1
ONatoms	5
HB_Donor	2
HB_Acceptor	5
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	0.35
logP	-0.0031
PSA	91.67
MR	39.5066
ABS	0.56
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-221.8653
PM7_Total_Energy_ev	-2445.40906
PM7_Electronic_Energy_ev	-11864.06079
PM7_Dipole_Debye	10.13357
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-1.234
PM7_LUMO_Energy_ev	8.023
PM7_COSMO_Area_square_ang	188.9
PM7_COSMO_Volue_cubic_ang	199.99
PM7_Electron_Affinity_ev	-8.023
PM7_Ionization_Energy_ev	1.234
PM7_Energy_Gap_ev	9.257
PM7_Global_Hardness_ev	4.6285
PM7_Global_Softness_ev	0.21605271686291455
PM7_Chemical_Potential_ev	3.3945
PM7_Electronigativity_ev	-3.3945
PM7_Back_Donation_Energy_ev	-1.157125
PM7_Electrophilicity_ev	1.2447477854596523
OPENEYE_Name	(2~{S})-2-isopropyl-3-oxo-butanedioate
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)/p-2/fC7H8O5/q-2
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:4,5,7,6,1,3,2,10,9,12,8,11/E:(1,2)(9,10)(11,12)/F:m/E:m/rA:20cCCCCCCCO-O-OOOHHHHHHHH/rB:s1;;;;s1s3;s4s5s6;s2;s3;d1;d2;d3;s4;s4;s4;s5;s5;s5;s6;s7;/rC:;-.5,-.866,0;-1.366,.366,0;-.134,2.2321,0;1.2321,1.866,0;-.5,.866,0;.366,1.366,0;0,-1.7321,0;-1.366,-.634,0;1,0,0;-1.5,-.866,0;-2.2321,.866,0;.299,2.4821,0;-.567,1.9821,0;-.384,2.6651,0;.9821,2.299,0;1.4821,1.433,0;1.6651,2.116,0;-.75,1.299,0;.616,.933,0;
Duplicates	ChEBI17214_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/ChEBI17214_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/ChEBI17214_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/ChEBI17214_t0.sdf