CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI8196 (3658)

Formula C₁₇H₂₆O₄

MW 294.39

InChIKey YARAJYKHRCCDLG-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 47

Number_Heavy_Atoms 21

Number_Rings 3

Number_Bonds 49

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 4

ONatoms 4

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 2.8

logP 3.2061

PSA 44.76

MR 80.326

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -189.20182

PM7_Total_Energy_ev -3621.06976

PM7_Electronic_Energy_ev -29638.79476

PM7_Dipole_Debye 1.25995

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.284

PM7_LUMO_Energy_ev 0.963

PM7_COSMO_Area_square_ang 301.05

PM7_COSMO_Volue_cubic_ang 375.09

PM7_Electron_Affinity_ev -0.963

PM7_Ionization_Energy_ev 9.284

PM7_Energy_Gap_ev 10.247

PM7_Global_Hardness_ev 5.1235

PM7_Global_Softness_ev 0.19517907680296673

PM7_Chemical_Potential_ev -4.1605

PM7_Electronigativity_ev 4.1605

PM7_Back_Donation_Energy_ev -1.280875

PM7_Electrophilicity_ev 1.6892515126378451

OPENEYE_Name [1-[(3~{a}~{R},5~{a}~{S},8~{R},9~{a}~{R})-3~{a},5~{a}-dimethyl-6,7,8,9-tetrahydro-5~{H}-furo[2,3-i]isobenzofuran-8-yl]-1-methyl-ethyl] acetate

SMILES C1=COC23C1(OCC2(CCC(C3)C(C)(C)OC(=O)C)C)C

Canonical_SMILES CC(=O)OC([C@@H]1CC[C@@]2([C@@]3(C1)OC=C[C@@]3(C)OC2)C)(C)C

InChI 1/C17H26O4/c1-12(18)21-14(2,3)13-6-7-15(4)11-20-16(5)8-9-19-17(15,16)10-13/h8-9,13H,6-7,10-11H2,1-5H3

InChI_3D 1S/C17H26O4/c1-12(18)21-14(2,3)13-6-7-15(4)11-20-16(5)8-9-19-17(15,16)10-13/h8-9,13H,6-7,10-11H2,1-5H3/t13-,15+,16-,17-/m1/s1

AuxInfo 1/0/N:12,15,16,14,13,4,5,1,2,6,7,3,8,17,10,9,11,18,19,20,21/E:(2,3)/rA:47cCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s4;;;s4s6;s1;s5s7;s6s9s10;s3;s9;s10;;;s8s15s16;d3;s2s11;s7s9;s3s17;s1;s2;s4;s4;s5;s5;s6;s6;s7;s7;s8;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;/rC:;-.309,-.9511,0;3.2405,-4.9989,0;2.309,-2.6831,0;2.809,-1.8171,0;.809,-1.8171,0;2.618,0,0;1.309,-2.6831,0;1,0,0;2.309,-.9511,0;1.309,-.9511,0;4.2253,-4.8253,0;.4592,1.6644,0;4.0494,-.7681,0;.6281,-4.5802,0;1.7865,-5.3913,0;1.6129,-4.4065,0;2.8985,-5.9386,0;.5,-1.5388,0;1.809,.5878,0;2.5977,-4.2329,0;-.2939,.4045,0;-.7845,-1.1056,0;2.7789,-2.8541,0;2.2222,-3.1755,0;3.192,-1.4957,0;3.192,-2.1385,0;.426,-2.1385,0;.426,-1.4957,0;2.868,.433,0;3.0748,-.2034,0;.8392,-2.8541,0;4.3121,-5.3177,0;4.1385,-4.3329,0;4.7177,-4.7384,0;.9348,1.8189,0;.3047,2.1399,0;-.0163,1.5098,0;3.9972,-.2709,0;4.1017,-1.2654,0;4.5467,-.7159,0;.5413,-4.0878,0;.7149,-5.0726,0;.1357,-4.667,0;1.2941,-5.4782,0;2.279,-5.3045,0;1.8734,-5.8837,0;

Duplicates ChEBI8196

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/ChEBI8196.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/ChEBI8196.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/ChEBI8196.sdf

Formula	C₁₇H₂₆O₄
MW	294.39
InChIKey	YARAJYKHRCCDLG-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	47
Number_Heavy_Atoms	21
Number_Rings	3
Number_Bonds	49
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	4
ONatoms	4
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	2.8
logP	3.2061
PSA	44.76
MR	80.326
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-189.20182
PM7_Total_Energy_ev	-3621.06976
PM7_Electronic_Energy_ev	-29638.79476
PM7_Dipole_Debye	1.25995
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.284
PM7_LUMO_Energy_ev	0.963
PM7_COSMO_Area_square_ang	301.05
PM7_COSMO_Volue_cubic_ang	375.09
PM7_Electron_Affinity_ev	-0.963
PM7_Ionization_Energy_ev	9.284
PM7_Energy_Gap_ev	10.247
PM7_Global_Hardness_ev	5.1235
PM7_Global_Softness_ev	0.19517907680296673
PM7_Chemical_Potential_ev	-4.1605
PM7_Electronigativity_ev	4.1605
PM7_Back_Donation_Energy_ev	-1.280875
PM7_Electrophilicity_ev	1.6892515126378451
OPENEYE_Name	[1-[(3~{a}~{R},5~{a}~{S},8~{R},9~{a}~{R})-3~{a},5~{a}-dimethyl-6,7,8,9-tetrahydro-5~{H}-furo[2,3-i]isobenzofuran-8-yl]-1-methyl-ethyl] acetate
SMILES	C1=COC23C1(OCC2(CCC(C3)C(C)(C)OC(=O)C)C)C
Canonical_SMILES	CC(=O)OC([C@@H]1CC[C@@]2([C@@]3(C1)OC=C[C@@]3(C)OC2)C)(C)C
InChI	1/C17H26O4/c1-12(18)21-14(2,3)13-6-7-15(4)11-20-16(5)8-9-19-17(15,16)10-13/h8-9,13H,6-7,10-11H2,1-5H3
InChI_3D	1S/C17H26O4/c1-12(18)21-14(2,3)13-6-7-15(4)11-20-16(5)8-9-19-17(15,16)10-13/h8-9,13H,6-7,10-11H2,1-5H3/t13-,15+,16-,17-/m1/s1
AuxInfo	1/0/N:12,15,16,14,13,4,5,1,2,6,7,3,8,17,10,9,11,18,19,20,21/E:(2,3)/rA:47cCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s4;;;s4s6;s1;s5s7;s6s9s10;s3;s9;s10;;;s8s15s16;d3;s2s11;s7s9;s3s17;s1;s2;s4;s4;s5;s5;s6;s6;s7;s7;s8;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;/rC:;-.309,-.9511,0;3.2405,-4.9989,0;2.309,-2.6831,0;2.809,-1.8171,0;.809,-1.8171,0;2.618,0,0;1.309,-2.6831,0;1,0,0;2.309,-.9511,0;1.309,-.9511,0;4.2253,-4.8253,0;.4592,1.6644,0;4.0494,-.7681,0;.6281,-4.5802,0;1.7865,-5.3913,0;1.6129,-4.4065,0;2.8985,-5.9386,0;.5,-1.5388,0;1.809,.5878,0;2.5977,-4.2329,0;-.2939,.4045,0;-.7845,-1.1056,0;2.7789,-2.8541,0;2.2222,-3.1755,0;3.192,-1.4957,0;3.192,-2.1385,0;.426,-2.1385,0;.426,-1.4957,0;2.868,.433,0;3.0748,-.2034,0;.8392,-2.8541,0;4.3121,-5.3177,0;4.1385,-4.3329,0;4.7177,-4.7384,0;.9348,1.8189,0;.3047,2.1399,0;-.0163,1.5098,0;3.9972,-.2709,0;4.1017,-1.2654,0;4.5467,-.7159,0;.5413,-4.0878,0;.7149,-5.0726,0;.1357,-4.667,0;1.2941,-5.4782,0;2.279,-5.3045,0;1.8734,-5.8837,0;
Duplicates	ChEBI8196
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/ChEBI8196.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/ChEBI8196.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/ChEBI8196.sdf