CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI17646_s0 (6523)

Formula C₆H₁₀O₄

MW 146.14

InChIKey CWCYSIIDJAVQSK-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 6

Unbranched_Chain 3

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 -0.85

logP -0.1989

PSA 74.6

MR 34.1276

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -188.00915

PM7_Total_Energy_ev -2053.9668

PM7_Electronic_Energy_ev -9563.75003

PM7_Dipole_Debye 3.45938

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.255

PM7_LUMO_Energy_ev 0.259

PM7_COSMO_Area_square_ang 172.91

PM7_COSMO_Volue_cubic_ang 175.97

PM7_Electron_Affinity_ev -0.259

PM7_Ionization_Energy_ev 10.255

PM7_Energy_Gap_ev 10.514

PM7_Global_Hardness_ev 5.257

PM7_Global_Softness_ev 0.19022256039566293

PM7_Chemical_Potential_ev -4.998

PM7_Electronigativity_ev 4.998

PM7_Back_Donation_Energy_ev -1.31425

PM7_Electrophilicity_ev 2.3758801597869508

OPENEYE_Name (3~{S})-3-hydroxy-3-methyl-5-oxo-pentanoic acid

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

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

InChI 1/C6H10O4/c1-6(10,2-3-7)4-5(8)9/h3,10H,2,4H2,1H3,(H,8,9)/f/h8H

InChI_3D 1S/C6H10O4/c1-6(10,2-3-7)4-5(8)9/h3,10H,2,4H2,1H3,(H,8,9)/t6-/m0/s1

AuxInfo 1/1/N:3,4,1,5,2,6,7,8,9,10/E:(8,9)/F:3,4,1,5,2,6,7,9,8,10/rA:20cCCCCCCOOOOHHHHHHHHHH/rB:;;s1;s2;s3s4s5;d1;d2;s2;s6;s1;s3;s3;s3;s4;s4;s5;s5;s9;s10;/rC:;-2,-3.4641,0;-.134,-2.2321,0;-.5,-.866,0;-1.5,-2.5981,0;-1,-1.7321,0;1,0,0;-1.5,-4.3301,0;-3,-3.4641,0;-1.866,-1.2321,0;-.25,.433,0;-.384,-2.6651,0;.116,-1.799,0;.299,-2.4821,0;-.933,-.616,0;-.067,-1.116,0;-1.067,-2.8481,0;-1.933,-2.3481,0;-3.25,-3.8971,0;-1.866,-.7321,0;

Duplicates ChEBI17646_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017500-0000017749/ChEBI17646_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017500-0000017749/ChEBI17646_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017500-0000017749/ChEBI17646_s0.sdf

Formula	C₆H₁₀O₄
MW	146.14
InChIKey	CWCYSIIDJAVQSK-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	6
Unbranched_Chain	3
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	-0.85
logP	-0.1989
PSA	74.6
MR	34.1276
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-188.00915
PM7_Total_Energy_ev	-2053.9668
PM7_Electronic_Energy_ev	-9563.75003
PM7_Dipole_Debye	3.45938
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.255
PM7_LUMO_Energy_ev	0.259
PM7_COSMO_Area_square_ang	172.91
PM7_COSMO_Volue_cubic_ang	175.97
PM7_Electron_Affinity_ev	-0.259
PM7_Ionization_Energy_ev	10.255
PM7_Energy_Gap_ev	10.514
PM7_Global_Hardness_ev	5.257
PM7_Global_Softness_ev	0.19022256039566293
PM7_Chemical_Potential_ev	-4.998
PM7_Electronigativity_ev	4.998
PM7_Back_Donation_Energy_ev	-1.31425
PM7_Electrophilicity_ev	2.3758801597869508
OPENEYE_Name	(3~{S})-3-hydroxy-3-methyl-5-oxo-pentanoic acid
SMILES	C(=O)CC(C)(CC(=O)O)O
Canonical_SMILES	O=CC[C@@](CC(=O)O)(O)C
InChI	1/C6H10O4/c1-6(10,2-3-7)4-5(8)9/h3,10H,2,4H2,1H3,(H,8,9)/f/h8H
InChI_3D	1S/C6H10O4/c1-6(10,2-3-7)4-5(8)9/h3,10H,2,4H2,1H3,(H,8,9)/t6-/m0/s1
AuxInfo	1/1/N:3,4,1,5,2,6,7,8,9,10/E:(8,9)/F:3,4,1,5,2,6,7,9,8,10/rA:20cCCCCCCOOOOHHHHHHHHHH/rB:;;s1;s2;s3s4s5;d1;d2;s2;s6;s1;s3;s3;s3;s4;s4;s5;s5;s9;s10;/rC:;-2,-3.4641,0;-.134,-2.2321,0;-.5,-.866,0;-1.5,-2.5981,0;-1,-1.7321,0;1,0,0;-1.5,-4.3301,0;-3,-3.4641,0;-1.866,-1.2321,0;-.25,.433,0;-.384,-2.6651,0;.116,-1.799,0;.299,-2.4821,0;-.933,-.616,0;-.067,-1.116,0;-1.067,-2.8481,0;-1.933,-2.3481,0;-3.25,-3.8971,0;-1.866,-.7321,0;
Duplicates	ChEBI17646_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017500-0000017749/ChEBI17646_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017500-0000017749/ChEBI17646_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017500-0000017749/ChEBI17646_s0.sdf