CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI181975_s0 (97298)

Formula C₁₄H₂₂O₆

MW 286.32

InChIKey VOYCJQSSBDMXNQ-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 42

Number_Heavy_Atoms 20

Number_Rings 1

Number_Bonds 42

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 4

ONatoms 6

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 1.09

logP 1.0525

PSA 89.9

MR 71.0078

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -281.37097

PM7_Total_Energy_ev -3789.56777

PM7_Electronic_Energy_ev -27824.08757

PM7_Dipole_Debye 3.72486

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.222

PM7_LUMO_Energy_ev 0.361

PM7_COSMO_Area_square_ang 294.41

PM7_COSMO_Volue_cubic_ang 353.55

PM7_Electron_Affinity_ev -0.361

PM7_Ionization_Energy_ev 10.222

PM7_Energy_Gap_ev 10.583

PM7_Global_Hardness_ev 5.2915

PM7_Global_Softness_ev 0.18898233015213078

PM7_Chemical_Potential_ev -4.9305

PM7_Electronigativity_ev 4.9305

PM7_Back_Donation_Energy_ev -1.322875

PM7_Electrophilicity_ev 2.297064183123878

OPENEYE_Name methyl (2~{S})-2-ethyl-4-[(3~{R},4~{S},5~{R})-5-hydroxy-4,5-dimethyl-2-oxo-tetrahydrofuran-3-yl]-2-methyl-3-oxo-butanoate

SMILES C1(=O)C(C(C(O1)(C)O)C)CC(=O)C(C(=O)OC)(C)CC

Canonical_SMILES COC(=O)[C@](C(=O)C[C@H]1C(=O)O[C@@]([C@H]1C)(C)O)(CC)C

InChI 1/C14H22O6/c1-6-13(3,12(17)19-5)10(15)7-9-8(2)14(4,18)20-11(9)16/h8-9,18H,6-7H2,1-5H3

InChI_3D 1S/C14H22O6/c1-6-13(3,12(17)19-5)10(15)7-9-8(2)14(4,18)20-11(9)16/h8-9,18H,6-7H2,1-5H3/t8-,9+,13-,14+/m0/s1

AuxInfo 1/0/N:9,7,10,8,11,13,12,5,4,2,1,3,14,6,16,15,17,19,20,18/rA:42cCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s4;s5;s5;s6;;;;s2s4;s9;s2s3s10s13;d1;d2;d3;s1s6;s6;s3s11;s4;s5;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s13;s13;s19;/rC:-.3065,.9518,0;.2851,-2.7352,0;-1.334,-3.9093,0;;1.0015,0,0;1.3133,.9518,0;2.7127,-.3666,0;2.1899,2.4664,0;.6497,-4.9413,0;-1.1115,-2.5127,0;-3.0567,-4.0889,0;.1814,-1.7406,0;.0626,-4.1318,0;-.5245,-3.3223,0;-1.2577,1.2604,0;1.1983,-3.1427,0;-1.2303,-4.904,0;.5008,1.5426,0;2.2261,.5435,0;-2.2472,-3.5018,0;-.4893,-.1031,0;.9488,-.4972,0;2.8174,.1223,0;3.2016,-.4713,0;2.6079,-.8555,0;1.7572,2.7169,0;2.6227,2.216,0;2.4404,2.8992,0;.2449,-5.2349,0;1.0545,-4.6478,0;.9432,-5.3461,0;-.7068,-2.2192,0;-1.5163,-2.8063,0;-1.4051,-2.108,0;-3.3503,-3.6841,0;-2.7632,-4.4936,0;-3.4615,-4.3824,0;-.3159,-1.7924,0;.6787,-1.6887,0;.4674,-3.8383,0;-.3422,-4.4253,0;2.6312,.8367,0;

Duplicates ChEBI181975_s0;ChEBI182350_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181750-0000181999/ChEBI181975_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181750-0000181999/ChEBI181975_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181750-0000181999/ChEBI181975_s0.sdf

Formula	C₁₄H₂₂O₆
MW	286.32
InChIKey	VOYCJQSSBDMXNQ-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	42
Number_Heavy_Atoms	20
Number_Rings	1
Number_Bonds	42
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	4
ONatoms	6
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	1.09
logP	1.0525
PSA	89.9
MR	71.0078
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-281.37097
PM7_Total_Energy_ev	-3789.56777
PM7_Electronic_Energy_ev	-27824.08757
PM7_Dipole_Debye	3.72486
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.222
PM7_LUMO_Energy_ev	0.361
PM7_COSMO_Area_square_ang	294.41
PM7_COSMO_Volue_cubic_ang	353.55
PM7_Electron_Affinity_ev	-0.361
PM7_Ionization_Energy_ev	10.222
PM7_Energy_Gap_ev	10.583
PM7_Global_Hardness_ev	5.2915
PM7_Global_Softness_ev	0.18898233015213078
PM7_Chemical_Potential_ev	-4.9305
PM7_Electronigativity_ev	4.9305
PM7_Back_Donation_Energy_ev	-1.322875
PM7_Electrophilicity_ev	2.297064183123878
OPENEYE_Name	methyl (2~{S})-2-ethyl-4-[(3~{R},4~{S},5~{R})-5-hydroxy-4,5-dimethyl-2-oxo-tetrahydrofuran-3-yl]-2-methyl-3-oxo-butanoate
SMILES	C1(=O)C(C(C(O1)(C)O)C)CC(=O)C(C(=O)OC)(C)CC
Canonical_SMILES	COC(=O)[C@](C(=O)C[C@H]1C(=O)O[C@@]([C@H]1C)(C)O)(CC)C
InChI	1/C14H22O6/c1-6-13(3,12(17)19-5)10(15)7-9-8(2)14(4,18)20-11(9)16/h8-9,18H,6-7H2,1-5H3
InChI_3D	1S/C14H22O6/c1-6-13(3,12(17)19-5)10(15)7-9-8(2)14(4,18)20-11(9)16/h8-9,18H,6-7H2,1-5H3/t8-,9+,13-,14+/m0/s1
AuxInfo	1/0/N:9,7,10,8,11,13,12,5,4,2,1,3,14,6,16,15,17,19,20,18/rA:42cCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s4;s5;s5;s6;;;;s2s4;s9;s2s3s10s13;d1;d2;d3;s1s6;s6;s3s11;s4;s5;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s13;s13;s19;/rC:-.3065,.9518,0;.2851,-2.7352,0;-1.334,-3.9093,0;;1.0015,0,0;1.3133,.9518,0;2.7127,-.3666,0;2.1899,2.4664,0;.6497,-4.9413,0;-1.1115,-2.5127,0;-3.0567,-4.0889,0;.1814,-1.7406,0;.0626,-4.1318,0;-.5245,-3.3223,0;-1.2577,1.2604,0;1.1983,-3.1427,0;-1.2303,-4.904,0;.5008,1.5426,0;2.2261,.5435,0;-2.2472,-3.5018,0;-.4893,-.1031,0;.9488,-.4972,0;2.8174,.1223,0;3.2016,-.4713,0;2.6079,-.8555,0;1.7572,2.7169,0;2.6227,2.216,0;2.4404,2.8992,0;.2449,-5.2349,0;1.0545,-4.6478,0;.9432,-5.3461,0;-.7068,-2.2192,0;-1.5163,-2.8063,0;-1.4051,-2.108,0;-3.3503,-3.6841,0;-2.7632,-4.4936,0;-3.4615,-4.3824,0;-.3159,-1.7924,0;.6787,-1.6887,0;.4674,-3.8383,0;-.3422,-4.4253,0;2.6312,.8367,0;
Duplicates	ChEBI181975_s0;ChEBI182350_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181750-0000181999/ChEBI181975_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181750-0000181999/ChEBI181975_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181750-0000181999/ChEBI181975_s0.sdf