CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI182279_s0 (97471)

Formula C₁₅H₂₀O₄

MW 264.32

InChIKey KFKSQOIZZRZEFC-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 39

Number_Heavy_Atoms 19

Number_Rings 2

Number_Bonds 40

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 3

ONatoms 4

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 1.33

logP 2.3937

PSA 52.6

MR 71.613

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -149.76094

PM7_Total_Energy_ev -3293.3548

PM7_Electronic_Energy_ev -22384.20111

PM7_Dipole_Debye 4.32095

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.986

PM7_LUMO_Energy_ev -0.418

PM7_COSMO_Area_square_ang 299.09

PM7_COSMO_Volue_cubic_ang 336.41

PM7_Electron_Affinity_ev 0.418

PM7_Ionization_Energy_ev 9.986

PM7_Energy_Gap_ev 9.568

PM7_Global_Hardness_ev 4.784

PM7_Global_Softness_ev 0.20903010033444816

PM7_Chemical_Potential_ev -5.202

PM7_Electronigativity_ev 5.202

PM7_Back_Donation_Energy_ev -1.196

PM7_Electrophilicity_ev 2.828261287625418

OPENEYE_Name (4~{R})-3-methylene-4-[(~{Z})-3-methyl-4-[(2~{R},4~{R})-4-methyl-5-oxo-tetrahydrofuran-2-yl]but-2-enyl]tetrahydrofuran-2-one

SMILES C1(=C)C(=O)OCC1CC=C(C)CC2CC(C(=O)O2)C

Canonical_SMILES C/C(=C/C[C@H]1COC(=O)C1=C)/C[C@H]1C[C@H](C(=O)O1)C

InChI 1/C15H20O4/c1-9(6-13-7-10(2)14(16)19-13)4-5-12-8-18-15(17)11(12)3/h4,10,12-13H,3,5-8H2,1-2H3

InChI_3D 1S/C15H20O4/c1-9(6-13-7-10(2)14(16)19-13)4-5-12-8-18-15(17)11(12)3/h4,10,12-13H,3,5-8H2,1-2H3/b9-4-/t10-,12+,13+/m1/s1

AuxInfo 1/0/N:12,13,4,5,14,15,7,8,6,10,1,9,11,3,2,17,16,18,19/rA:39cCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHH/rB:s1;;d1;;w5;;;s1s8;s3s7;s7;s6;s10;s5s9;s6s11;d2;d3;s2s8;s3s11;s4;s4;s5;s7;s7;s8;s8;s9;s10;s11;s12;s12;s12;s13;s13;s13;s14;s14;s15;s15;/rC:;-.3065,.9518,0;2.651,-5.1102,0;-.5888,-.8082,0;3.6905,-.5761,0;3.998,-1.5276,0;1.3441,-4.1568,0;1.3133,.9518,0;1.0015,0,0;1.6511,-5.1101,0;2.1546,-3.5683,0;4.9758,-1.7371,0;1.8324,-6.8507,0;2.7127,-.3666,0;3.3276,-2.2697,0;-1.2577,1.2604,0;3.2363,-5.921,0;.5008,1.5426,0;2.966,-4.1607,0;-.3861,-1.2653,0;-1.086,-.7553,0;4.0256,-.2051,0;1.0946,-3.7235,0;.887,-4.3593,0;1.5638,1.3845,0;1.7697,.7476,0;.9488,-.4972,0;1.1618,-5.2132,0;1.8204,-3.1964,0;5.0805,-1.2482,0;4.871,-2.226,0;5.4647,-1.8419,0;1.3351,-6.9025,0;2.3297,-6.7989,0;1.8842,-7.348,0;2.6079,-.8555,0;2.8174,.1223,0;2.9566,-1.9345,0;3.6987,-2.6049,0;

Duplicates ChEBI182279_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182250-0000182499/ChEBI182279_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182250-0000182499/ChEBI182279_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182250-0000182499/ChEBI182279_s0.sdf

Formula	C₁₅H₂₀O₄
MW	264.32
InChIKey	KFKSQOIZZRZEFC-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	39
Number_Heavy_Atoms	19
Number_Rings	2
Number_Bonds	40
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	3
ONatoms	4
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	1.33
logP	2.3937
PSA	52.6
MR	71.613
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-149.76094
PM7_Total_Energy_ev	-3293.3548
PM7_Electronic_Energy_ev	-22384.20111
PM7_Dipole_Debye	4.32095
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.986
PM7_LUMO_Energy_ev	-0.418
PM7_COSMO_Area_square_ang	299.09
PM7_COSMO_Volue_cubic_ang	336.41
PM7_Electron_Affinity_ev	0.418
PM7_Ionization_Energy_ev	9.986
PM7_Energy_Gap_ev	9.568
PM7_Global_Hardness_ev	4.784
PM7_Global_Softness_ev	0.20903010033444816
PM7_Chemical_Potential_ev	-5.202
PM7_Electronigativity_ev	5.202
PM7_Back_Donation_Energy_ev	-1.196
PM7_Electrophilicity_ev	2.828261287625418
OPENEYE_Name	(4~{R})-3-methylene-4-[(~{Z})-3-methyl-4-[(2~{R},4~{R})-4-methyl-5-oxo-tetrahydrofuran-2-yl]but-2-enyl]tetrahydrofuran-2-one
SMILES	C1(=C)C(=O)OCC1CC=C(C)CC2CC(C(=O)O2)C
Canonical_SMILES	C/C(=C/C[C@H]1COC(=O)C1=C)/C[C@H]1C[C@H](C(=O)O1)C
InChI	1/C15H20O4/c1-9(6-13-7-10(2)14(16)19-13)4-5-12-8-18-15(17)11(12)3/h4,10,12-13H,3,5-8H2,1-2H3
InChI_3D	1S/C15H20O4/c1-9(6-13-7-10(2)14(16)19-13)4-5-12-8-18-15(17)11(12)3/h4,10,12-13H,3,5-8H2,1-2H3/b9-4-/t10-,12+,13+/m1/s1
AuxInfo	1/0/N:12,13,4,5,14,15,7,8,6,10,1,9,11,3,2,17,16,18,19/rA:39cCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHH/rB:s1;;d1;;w5;;;s1s8;s3s7;s7;s6;s10;s5s9;s6s11;d2;d3;s2s8;s3s11;s4;s4;s5;s7;s7;s8;s8;s9;s10;s11;s12;s12;s12;s13;s13;s13;s14;s14;s15;s15;/rC:;-.3065,.9518,0;2.651,-5.1102,0;-.5888,-.8082,0;3.6905,-.5761,0;3.998,-1.5276,0;1.3441,-4.1568,0;1.3133,.9518,0;1.0015,0,0;1.6511,-5.1101,0;2.1546,-3.5683,0;4.9758,-1.7371,0;1.8324,-6.8507,0;2.7127,-.3666,0;3.3276,-2.2697,0;-1.2577,1.2604,0;3.2363,-5.921,0;.5008,1.5426,0;2.966,-4.1607,0;-.3861,-1.2653,0;-1.086,-.7553,0;4.0256,-.2051,0;1.0946,-3.7235,0;.887,-4.3593,0;1.5638,1.3845,0;1.7697,.7476,0;.9488,-.4972,0;1.1618,-5.2132,0;1.8204,-3.1964,0;5.0805,-1.2482,0;4.871,-2.226,0;5.4647,-1.8419,0;1.3351,-6.9025,0;2.3297,-6.7989,0;1.8842,-7.348,0;2.6079,-.8555,0;2.8174,.1223,0;2.9566,-1.9345,0;3.6987,-2.6049,0;
Duplicates	ChEBI182279_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182250-0000182499/ChEBI182279_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182250-0000182499/ChEBI182279_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182250-0000182499/ChEBI182279_s0.sdf