CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI28710_s0 (8361)

Formula C₆H₁₀O₄

MW 146.14

InChIKey YJVOWRAWFXRESP-FZOZFQFYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 20

Number_Heavy_Atoms 10

Number_Rings 0

Number_Bonds 19

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 -0.06

logP -0.1989

PSA 74.6

MR 34.1276

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -178.15503

PM7_Total_Energy_ev -2053.5654

PM7_Electronic_Energy_ev -9805.17974

PM7_Dipole_Debye 2.12567

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.576

PM7_LUMO_Energy_ev -0.591

PM7_COSMO_Area_square_ang 170.29

PM7_COSMO_Volue_cubic_ang 177.52

PM7_Electron_Affinity_ev 0.591

PM7_Ionization_Energy_ev 10.576

PM7_Energy_Gap_ev 9.985

PM7_Global_Hardness_ev 4.9925

PM7_Global_Softness_ev 0.200300450676014

PM7_Chemical_Potential_ev -5.5835

PM7_Electronigativity_ev 5.5835

PM7_Back_Donation_Energy_ev -1.248125

PM7_Electrophilicity_ev 3.1222305708562845

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

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

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

InChI 1/C6H10O4/c1-3-6(2,10)4(7)5(8)9/h10H,3H2,1-2H3,(H,8,9)/f/h8H

InChI_3D 1S/C6H10O4/c1-3-6(2,10)4(7)5(8)9/h10H,3H2,1-2H3,(H,8,9)/t6-/m1/s1

AuxInfo 1/1/N:3,4,5,1,2,6,7,8,9,10/E:(8,9)/F:3,4,5,1,2,6,7,9,8,10/rA:20cCCCCCCOOOOHHHHHHHHHH/rB:s1;;;s3;s1s4s5;d1;d2;s2;s6;s3;s3;s3;s4;s4;s4;s5;s5;s9;s10;/rC:;-.5,-.866,0;1.2321,1.866,0;-1.366,.366,0;.366,1.366,0;-.5,.866,0;1,0,0;-1.5,-.866,0;0,-1.7321,0;-1,1.7321,0;.9821,2.299,0;1.4821,1.433,0;1.6651,2.116,0;-1.616,.799,0;-1.799,.116,0;-1.116,-.067,0;.616,.933,0;.116,1.799,0;-.25,-2.1651,0;-1.5,1.7321,0;

Duplicates ChEBI28710_s0;ChEBI34008;ChEBI53335

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028500-0000028749/ChEBI28710_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028500-0000028749/ChEBI28710_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028500-0000028749/ChEBI28710_s0.sdf

Formula	C₆H₁₀O₄
MW	146.14
InChIKey	YJVOWRAWFXRESP-FZOZFQFYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	20
Number_Heavy_Atoms	10
Number_Rings	0
Number_Bonds	19
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	-0.06
logP	-0.1989
PSA	74.6
MR	34.1276
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-178.15503
PM7_Total_Energy_ev	-2053.5654
PM7_Electronic_Energy_ev	-9805.17974
PM7_Dipole_Debye	2.12567
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.576
PM7_LUMO_Energy_ev	-0.591
PM7_COSMO_Area_square_ang	170.29
PM7_COSMO_Volue_cubic_ang	177.52
PM7_Electron_Affinity_ev	0.591
PM7_Ionization_Energy_ev	10.576
PM7_Energy_Gap_ev	9.985
PM7_Global_Hardness_ev	4.9925
PM7_Global_Softness_ev	0.200300450676014
PM7_Chemical_Potential_ev	-5.5835
PM7_Electronigativity_ev	5.5835
PM7_Back_Donation_Energy_ev	-1.248125
PM7_Electrophilicity_ev	3.1222305708562845
OPENEYE_Name	(3~{R})-3-hydroxy-3-methyl-2-oxo-pentanoic acid
SMILES	C(=O)(C(=O)O)C(C)(CC)O
Canonical_SMILES	C[C@](C(=O)C(=O)O)(CC)O
InChI	1/C6H10O4/c1-3-6(2,10)4(7)5(8)9/h10H,3H2,1-2H3,(H,8,9)/f/h8H
InChI_3D	1S/C6H10O4/c1-3-6(2,10)4(7)5(8)9/h10H,3H2,1-2H3,(H,8,9)/t6-/m1/s1
AuxInfo	1/1/N:3,4,5,1,2,6,7,8,9,10/E:(8,9)/F:3,4,5,1,2,6,7,9,8,10/rA:20cCCCCCCOOOOHHHHHHHHHH/rB:s1;;;s3;s1s4s5;d1;d2;s2;s6;s3;s3;s3;s4;s4;s4;s5;s5;s9;s10;/rC:;-.5,-.866,0;1.2321,1.866,0;-1.366,.366,0;.366,1.366,0;-.5,.866,0;1,0,0;-1.5,-.866,0;0,-1.7321,0;-1,1.7321,0;.9821,2.299,0;1.4821,1.433,0;1.6651,2.116,0;-1.616,.799,0;-1.799,.116,0;-1.116,-.067,0;.616,.933,0;.116,1.799,0;-.25,-2.1651,0;-1.5,1.7321,0;
Duplicates	ChEBI28710_s0;ChEBI34008;ChEBI53335
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028500-0000028749/ChEBI28710_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028500-0000028749/ChEBI28710_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028500-0000028749/ChEBI28710_s0.sdf