CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI189166_s0_t0 (103418)

Formula C₁₃H₂₀O₄

MW 240.3

InChIKey AQBDNVSAYLLLQP-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 37

Number_Heavy_Atoms 17

Number_Rings 1

Number_Bonds 37

Rotat_Bonds 7

Unbranched_Chain 3

Chiral_Centers 3

ONatoms 4

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 1.34

logP 1.6144

PSA 63.6

MR 64.6638

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -175.80378

PM7_Total_Energy_ev -3048.34805

PM7_Electronic_Energy_ev -18927.76719

PM7_Dipole_Debye 7.31755

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.281

PM7_LUMO_Energy_ev -0.56

PM7_COSMO_Area_square_ang 294.77

PM7_COSMO_Volue_cubic_ang 307.15

PM7_Electron_Affinity_ev 0.56

PM7_Ionization_Energy_ev 10.281

PM7_Energy_Gap_ev 9.721

PM7_Global_Hardness_ev 4.8605

PM7_Global_Softness_ev 0.20574015019030964

PM7_Chemical_Potential_ev -5.4205

PM7_Electronigativity_ev 5.4205

PM7_Back_Donation_Energy_ev -1.215125

PM7_Electrophilicity_ev 3.0225100555498408

OPENEYE_Name (4~{R},5~{S})-5-[(~{E},5~{S})-5-hydroxy-4-oxo-oct-2-enyl]-4-methyl-tetrahydrofuran-2-one

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

Canonical_SMILES CCC[C@@H](C(=O)/C=C/C[C@@H]1OC(=O)C[C@H]1C)O

InChI 1/C13H20O4/c1-3-5-10(14)11(15)6-4-7-12-9(2)8-13(16)17-12/h4,6,9-10,12,14H,3,5,7-8H2,1-2H3

InChI_3D 1S/C13H20O4/c1-3-5-10(14)11(15)6-4-7-12-9(2)8-13(16)17-12/h4,6,9-10,12,14H,3,5,7-8H2,1-2H3/b6-4+/t9-,10+,12+/m1/s1

AuxInfo 1/0/N:9,8,11,3,12,2,10,5,6,13,4,7,1,17,15,14,16/rA:37cCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHH/rB:;w2;s2;s1;s5;s6;s6;;s3s7;s9;s11;s4s12;d1;d4;s1s7;s13;s2;s3;s5;s5;s6;s7;s8;s8;s8;s9;s9;s9;s10;s10;s11;s11;s12;s12;s13;s17;/rC:-.3065,.9518,0;2.1918,4.1985,0;2.6908,3.3319,0;2.6927,5.064,0;;1.0015,0,0;1.3133,.9518,0;2.7127,-.3666,0;6.6927,5.0597,0;2.1899,2.4664,0;5.6927,5.0608,0;4.6927,5.0618,0;3.6927,5.0629,0;-1.2577,1.2604,0;2.1936,5.9305,0;.5008,1.5426,0;3.6937,6.0629,0;1.6918,4.199,0;3.1908,3.3314,0;.0518,-.4973,0;-.4893,-.1031,0;.9488,-.4972,0;1.7697,.7476,0;2.8174,.1223,0;3.2016,-.4713,0;2.6079,-.8555,0;6.6932,5.5597,0;6.6921,4.5597,0;7.1927,5.0592,0;2.6227,2.216,0;1.7572,2.7169,0;5.6921,4.5608,0;5.6932,5.5608,0;4.6921,4.5618,0;4.6932,5.5618,0;3.6921,4.5629,0;3.261,6.3134,0;

Duplicates ChEBI189166_s0_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189166_s0_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189166_s0_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189166_s0_t0.sdf

Formula	C₁₃H₂₀O₄
MW	240.3
InChIKey	AQBDNVSAYLLLQP-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	37
Number_Heavy_Atoms	17
Number_Rings	1
Number_Bonds	37
Rotat_Bonds	7
Unbranched_Chain	3
Chiral_Centers	3
ONatoms	4
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	1.34
logP	1.6144
PSA	63.6
MR	64.6638
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-175.80378
PM7_Total_Energy_ev	-3048.34805
PM7_Electronic_Energy_ev	-18927.76719
PM7_Dipole_Debye	7.31755
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.281
PM7_LUMO_Energy_ev	-0.56
PM7_COSMO_Area_square_ang	294.77
PM7_COSMO_Volue_cubic_ang	307.15
PM7_Electron_Affinity_ev	0.56
PM7_Ionization_Energy_ev	10.281
PM7_Energy_Gap_ev	9.721
PM7_Global_Hardness_ev	4.8605
PM7_Global_Softness_ev	0.20574015019030964
PM7_Chemical_Potential_ev	-5.4205
PM7_Electronigativity_ev	5.4205
PM7_Back_Donation_Energy_ev	-1.215125
PM7_Electrophilicity_ev	3.0225100555498408
OPENEYE_Name	(4~{R},5~{S})-5-[(~{E},5~{S})-5-hydroxy-4-oxo-oct-2-enyl]-4-methyl-tetrahydrofuran-2-one
SMILES	C1(=O)CC(C(O1)CC=CC(=O)C(CCC)O)C
Canonical_SMILES	CCC[C@@H](C(=O)/C=C/C[C@@H]1OC(=O)C[C@H]1C)O
InChI	1/C13H20O4/c1-3-5-10(14)11(15)6-4-7-12-9(2)8-13(16)17-12/h4,6,9-10,12,14H,3,5,7-8H2,1-2H3
InChI_3D	1S/C13H20O4/c1-3-5-10(14)11(15)6-4-7-12-9(2)8-13(16)17-12/h4,6,9-10,12,14H,3,5,7-8H2,1-2H3/b6-4+/t9-,10+,12+/m1/s1
AuxInfo	1/0/N:9,8,11,3,12,2,10,5,6,13,4,7,1,17,15,14,16/rA:37cCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHH/rB:;w2;s2;s1;s5;s6;s6;;s3s7;s9;s11;s4s12;d1;d4;s1s7;s13;s2;s3;s5;s5;s6;s7;s8;s8;s8;s9;s9;s9;s10;s10;s11;s11;s12;s12;s13;s17;/rC:-.3065,.9518,0;2.1918,4.1985,0;2.6908,3.3319,0;2.6927,5.064,0;;1.0015,0,0;1.3133,.9518,0;2.7127,-.3666,0;6.6927,5.0597,0;2.1899,2.4664,0;5.6927,5.0608,0;4.6927,5.0618,0;3.6927,5.0629,0;-1.2577,1.2604,0;2.1936,5.9305,0;.5008,1.5426,0;3.6937,6.0629,0;1.6918,4.199,0;3.1908,3.3314,0;.0518,-.4973,0;-.4893,-.1031,0;.9488,-.4972,0;1.7697,.7476,0;2.8174,.1223,0;3.2016,-.4713,0;2.6079,-.8555,0;6.6932,5.5597,0;6.6921,4.5597,0;7.1927,5.0592,0;2.6227,2.216,0;1.7572,2.7169,0;5.6921,4.5608,0;5.6932,5.5608,0;4.6921,4.5618,0;4.6932,5.5618,0;3.6921,4.5629,0;3.261,6.3134,0;
Duplicates	ChEBI189166_s0_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189166_s0_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189166_s0_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189166_s0_t0.sdf