CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI185047_s0 (99719)

Formula C₅H₈O₄

MW 132.12

InChIKey VGRJIVGLOZEXGV-FZOZFQFYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 17

Number_Heavy_Atoms 9

Number_Rings 0

Number_Bonds 16

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 4

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP -1.31

logP -0.7315

PSA 74.6

MR 29.2826

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -170.02141

PM7_Total_Energy_ev -1903.48159

PM7_Electronic_Energy_ev -8159.70962

PM7_Dipole_Debye 2.25415

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.633

PM7_LUMO_Energy_ev -0.971

PM7_COSMO_Area_square_ang 157.75

PM7_COSMO_Volue_cubic_ang 154.6

PM7_Electron_Affinity_ev 0.971

PM7_Ionization_Energy_ev 10.633

PM7_Energy_Gap_ev 9.662

PM7_Global_Hardness_ev 4.831

PM7_Global_Softness_ev 0.206996481059822

PM7_Chemical_Potential_ev -5.802

PM7_Electronigativity_ev 5.802

PM7_Back_Donation_Energy_ev -1.20775

PM7_Electrophilicity_ev 3.484082384599462

OPENEYE_Name (3~{R})-4-hydroxy-3-methyl-2-oxo-butanoic acid

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

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

InChI 1/C5H8O4/c1-3(2-6)4(7)5(8)9/h3,6H,2H2,1H3,(H,8,9)/f/h8H

InChI_3D 1S/C5H8O4/c1-3(2-6)4(7)5(8)9/h3,6H,2H2,1H3,(H,8,9)/t3-/m1/s1

AuxInfo 1/1/N:3,4,5,1,2,9,6,7,8/E:(8,9)/F:3,4,5,1,2,9,6,8,7/rA:17cCCCCCOOOOHHHHHHHH/rB:s1;;;s1s3s4;d1;d2;s2;s4;s3;s3;s3;s4;s4;s5;s8;s9;/rC:;-.5,-.866,0;.366,1.366,0;-1.366,.366,0;-.5,.866,0;1,0,0;-1.5,-.866,0;0,-1.7321,0;-2.2321,-.134,0;.116,1.799,0;.799,1.616,0;.616,.933,0;-1.616,.799,0;-1.116,-.067,0;-.75,1.299,0;-.25,-2.1651,0;-2.6651,.116,0;

Duplicates ChEBI185047_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185000-0000185249/ChEBI185047_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185000-0000185249/ChEBI185047_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185000-0000185249/ChEBI185047_s0.sdf

Formula	C₅H₈O₄
MW	132.12
InChIKey	VGRJIVGLOZEXGV-FZOZFQFYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	17
Number_Heavy_Atoms	9
Number_Rings	0
Number_Bonds	16
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	4
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	-1.31
logP	-0.7315
PSA	74.6
MR	29.2826
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-170.02141
PM7_Total_Energy_ev	-1903.48159
PM7_Electronic_Energy_ev	-8159.70962
PM7_Dipole_Debye	2.25415
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.633
PM7_LUMO_Energy_ev	-0.971
PM7_COSMO_Area_square_ang	157.75
PM7_COSMO_Volue_cubic_ang	154.6
PM7_Electron_Affinity_ev	0.971
PM7_Ionization_Energy_ev	10.633
PM7_Energy_Gap_ev	9.662
PM7_Global_Hardness_ev	4.831
PM7_Global_Softness_ev	0.206996481059822
PM7_Chemical_Potential_ev	-5.802
PM7_Electronigativity_ev	5.802
PM7_Back_Donation_Energy_ev	-1.20775
PM7_Electrophilicity_ev	3.484082384599462
OPENEYE_Name	(3~{R})-4-hydroxy-3-methyl-2-oxo-butanoic acid
SMILES	C(=O)(C(=O)O)C(C)CO
Canonical_SMILES	OC[C@H](C(=O)C(=O)O)C
InChI	1/C5H8O4/c1-3(2-6)4(7)5(8)9/h3,6H,2H2,1H3,(H,8,9)/f/h8H
InChI_3D	1S/C5H8O4/c1-3(2-6)4(7)5(8)9/h3,6H,2H2,1H3,(H,8,9)/t3-/m1/s1
AuxInfo	1/1/N:3,4,5,1,2,9,6,7,8/E:(8,9)/F:3,4,5,1,2,9,6,8,7/rA:17cCCCCCOOOOHHHHHHHH/rB:s1;;;s1s3s4;d1;d2;s2;s4;s3;s3;s3;s4;s4;s5;s8;s9;/rC:;-.5,-.866,0;.366,1.366,0;-1.366,.366,0;-.5,.866,0;1,0,0;-1.5,-.866,0;0,-1.7321,0;-2.2321,-.134,0;.116,1.799,0;.799,1.616,0;.616,.933,0;-1.616,.799,0;-1.116,-.067,0;-.75,1.299,0;-.25,-2.1651,0;-2.6651,.116,0;
Duplicates	ChEBI185047_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185000-0000185249/ChEBI185047_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185000-0000185249/ChEBI185047_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185000-0000185249/ChEBI185047_s0.sdf