CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI37079_s0_t0 (12001)

Formula C₅H₈O₃

MW 116.12

InChIKey GCXJINGJZAOJHR-QDQILVOLNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 16

Number_Heavy_Atoms 8

Number_Rings 0

Number_Bonds 15

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 3

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP -0.19

logP 0.2961

PSA 54.37

MR 28.1208

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -141.153

PM7_Total_Energy_ev -1608.7452

PM7_Electronic_Energy_ev -6687.84828

PM7_Dipole_Debye 3.20438

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.461

PM7_LUMO_Energy_ev 0.321

PM7_COSMO_Area_square_ang 148.59

PM7_COSMO_Volue_cubic_ang 143.1

PM7_Electron_Affinity_ev -0.321

PM7_Ionization_Energy_ev 10.461

PM7_Energy_Gap_ev 10.782

PM7_Global_Hardness_ev 5.391

PM7_Global_Softness_ev 0.1854943424225561

PM7_Chemical_Potential_ev -5.07

PM7_Electronigativity_ev 5.07

PM7_Back_Donation_Energy_ev -1.34775

PM7_Electrophilicity_ev 2.3840567612687815

OPENEYE_Name (2~{S})-2-methyl-3-oxo-butanoic acid

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

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

InChI 1/C5H8O3/c1-3(4(2)6)5(7)8/h3H,1-2H3,(H,7,8)/f/h7H

InChI_3D 1S/C5H8O3/c1-3(4(2)6)5(7)8/h3H,1-2H3,(H,7,8)/t3-/m0/s1

AuxInfo 1/1/N:4,3,5,1,2,6,7,8/E:(7,8)/F:4,3,5,1,2,6,8,7/rA:16cCCCCCOOOHHHHHHHH/rB:;s1;;s1s2s4;d1;d2;s2;s3;s3;s3;s4;s4;s4;s5;s8;/rC:;.366,1.366,0;-.5,-.866,0;-1,1.7321,0;-.5,.866,0;1,0,0;.366,2.366,0;1.2321,.866,0;-.067,-1.116,0;-.933,-.616,0;-.75,-1.299,0;-.567,1.9821,0;-1.433,1.4821,0;-1.25,2.1651,0;-.933,.616,0;1.6651,1.116,0;

Duplicates ChEBI37079_s0_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037000-0000037249/ChEBI37079_s0_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037000-0000037249/ChEBI37079_s0_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037000-0000037249/ChEBI37079_s0_t0.sdf

Formula	C₅H₈O₃
MW	116.12
InChIKey	GCXJINGJZAOJHR-QDQILVOLNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	16
Number_Heavy_Atoms	8
Number_Rings	0
Number_Bonds	15
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	3
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	-0.19
logP	0.2961
PSA	54.37
MR	28.1208
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-141.153
PM7_Total_Energy_ev	-1608.7452
PM7_Electronic_Energy_ev	-6687.84828
PM7_Dipole_Debye	3.20438
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.461
PM7_LUMO_Energy_ev	0.321
PM7_COSMO_Area_square_ang	148.59
PM7_COSMO_Volue_cubic_ang	143.1
PM7_Electron_Affinity_ev	-0.321
PM7_Ionization_Energy_ev	10.461
PM7_Energy_Gap_ev	10.782
PM7_Global_Hardness_ev	5.391
PM7_Global_Softness_ev	0.1854943424225561
PM7_Chemical_Potential_ev	-5.07
PM7_Electronigativity_ev	5.07
PM7_Back_Donation_Energy_ev	-1.34775
PM7_Electrophilicity_ev	2.3840567612687815
OPENEYE_Name	(2~{S})-2-methyl-3-oxo-butanoic acid
SMILES	C(=O)(C)C(C(=O)O)C
Canonical_SMILES	C[C@H](C(=O)O)C(=O)C
InChI	1/C5H8O3/c1-3(4(2)6)5(7)8/h3H,1-2H3,(H,7,8)/f/h7H
InChI_3D	1S/C5H8O3/c1-3(4(2)6)5(7)8/h3H,1-2H3,(H,7,8)/t3-/m0/s1
AuxInfo	1/1/N:4,3,5,1,2,6,7,8/E:(7,8)/F:4,3,5,1,2,6,8,7/rA:16cCCCCCOOOHHHHHHHH/rB:;s1;;s1s2s4;d1;d2;s2;s3;s3;s3;s4;s4;s4;s5;s8;/rC:;.366,1.366,0;-.5,-.866,0;-1,1.7321,0;-.5,.866,0;1,0,0;.366,2.366,0;1.2321,.866,0;-.067,-1.116,0;-.933,-.616,0;-.75,-1.299,0;-.567,1.9821,0;-1.433,1.4821,0;-1.25,2.1651,0;-.933,.616,0;1.6651,1.116,0;
Duplicates	ChEBI37079_s0_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037000-0000037249/ChEBI37079_s0_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037000-0000037249/ChEBI37079_s0_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037000-0000037249/ChEBI37079_s0_t0.sdf