CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI182501 (97585)

Formula C₁₅H₂₀O₂

MW 232.32

InChIKey OQYBLUDOOFOBPO-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 37

Number_Heavy_Atoms 17

Number_Rings 3

Number_Bonds 39

Rotat_Bonds 0

Unbranched_Chain 1

Chiral_Centers 3

ONatoms 2

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 2.51

logP 3.3847

PSA 26.3

MR 67.954

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -76.327

PM7_Total_Energy_ev -2703.12323

PM7_Electronic_Energy_ev -19472.563

PM7_Dipole_Debye 5.29367

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.962

PM7_LUMO_Energy_ev -0.22

PM7_COSMO_Area_square_ang 256.71

PM7_COSMO_Volue_cubic_ang 299.11

PM7_Electron_Affinity_ev 0.22

PM7_Ionization_Energy_ev 9.962

PM7_Energy_Gap_ev 9.742

PM7_Global_Hardness_ev 4.871

PM7_Global_Softness_ev 0.20529665366454528

PM7_Chemical_Potential_ev -5.091

PM7_Electronigativity_ev 5.091

PM7_Back_Donation_Energy_ev -1.21775

PM7_Electrophilicity_ev 2.660468179018682

OPENEYE_Name (4~{a}~{S},8~{a}~{R},9~{a}~{S})-3,8~{a}-dimethyl-5-methylene-4~{a},6,7,8,9,9~{a}-hexahydro-4~{H}-benzo[f]benzofuran-2-one

SMILES C1(=C2CC3C(=C)CCCC3(CC2OC1=O)C)C

Canonical_SMILES C=C1CCC[C@]2([C@H]1CC1=C(C)C(=O)O[C@H]1C2)C

InChI 1/C15H20O2/c1-9-5-4-6-15(3)8-13-11(7-12(9)15)10(2)14(16)17-13/h12-13H,1,4-8H2,2-3H3

InChI_3D 1S/C15H20O2/c1-9-5-4-6-15(3)8-13-11(7-12(9)15)10(2)14(16)17-13/h12-13H,1,4-8H2,2-3H3/t12-,13-,15+/m0/s1

AuxInfo 1/0/N:5,14,15,8,7,9,6,10,4,1,2,12,11,3,13,16,17/rA:37cCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;s4;s7;s8;;s2s10;s4s6;s9s10s12;s1;s13;d3;s3s11;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s14;s14;s14;s15;s15;s15;/rC:4.4389,-.3208,0;3.4868,-.0107,0;5.0282,.4889,0;.8671,-.5065,0;.8626,-1.5065,0;2.6071,-.5099,0;;.0051,1.0096,0;.8772,1.5129,0;2.6189,1.5014,0;3.4876,.9907,0;1.744,-.0048,0;1.7499,1.0008,0;4.7472,-1.2721,0;.8807,.5064,0;6.0282,.4882,0;4.4402,1.2993,0;1.2945,-1.7584,0;.4285,-1.7545,0;2.9258,-.8951,0;2.2833,-.8909,0;-.1734,-.469,0;-.492,.0893,0;-.4876,.9245,0;-.1651,1.4798,0;.5568,1.8967,0;1.2004,1.8944,0;2.2988,1.8855,0;2.9424,1.8826,0;3.0535,.7426,0;2.1785,.2427,0;4.2715,-1.4262,0;5.2228,-1.1179,0;4.9013,-1.7477,0;.6335,.941,0;1.1279,.0718,0;.446,.2592,0;

Duplicates ChEBI182501

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182500-0000182749/ChEBI182501.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182500-0000182749/ChEBI182501.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182500-0000182749/ChEBI182501.sdf

Formula	C₁₅H₂₀O₂
MW	232.32
InChIKey	OQYBLUDOOFOBPO-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	37
Number_Heavy_Atoms	17
Number_Rings	3
Number_Bonds	39
Rotat_Bonds	0
Unbranched_Chain	1
Chiral_Centers	3
ONatoms	2
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	2.51
logP	3.3847
PSA	26.3
MR	67.954
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-76.327
PM7_Total_Energy_ev	-2703.12323
PM7_Electronic_Energy_ev	-19472.563
PM7_Dipole_Debye	5.29367
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.962
PM7_LUMO_Energy_ev	-0.22
PM7_COSMO_Area_square_ang	256.71
PM7_COSMO_Volue_cubic_ang	299.11
PM7_Electron_Affinity_ev	0.22
PM7_Ionization_Energy_ev	9.962
PM7_Energy_Gap_ev	9.742
PM7_Global_Hardness_ev	4.871
PM7_Global_Softness_ev	0.20529665366454528
PM7_Chemical_Potential_ev	-5.091
PM7_Electronigativity_ev	5.091
PM7_Back_Donation_Energy_ev	-1.21775
PM7_Electrophilicity_ev	2.660468179018682
OPENEYE_Name	(4~{a}~{S},8~{a}~{R},9~{a}~{S})-3,8~{a}-dimethyl-5-methylene-4~{a},6,7,8,9,9~{a}-hexahydro-4~{H}-benzo[f]benzofuran-2-one
SMILES	C1(=C2CC3C(=C)CCCC3(CC2OC1=O)C)C
Canonical_SMILES	C=C1CCC[C@]2([C@H]1CC1=C(C)C(=O)O[C@H]1C2)C
InChI	1/C15H20O2/c1-9-5-4-6-15(3)8-13-11(7-12(9)15)10(2)14(16)17-13/h12-13H,1,4-8H2,2-3H3
InChI_3D	1S/C15H20O2/c1-9-5-4-6-15(3)8-13-11(7-12(9)15)10(2)14(16)17-13/h12-13H,1,4-8H2,2-3H3/t12-,13-,15+/m0/s1
AuxInfo	1/0/N:5,14,15,8,7,9,6,10,4,1,2,12,11,3,13,16,17/rA:37cCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;s4;s7;s8;;s2s10;s4s6;s9s10s12;s1;s13;d3;s3s11;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s14;s14;s14;s15;s15;s15;/rC:4.4389,-.3208,0;3.4868,-.0107,0;5.0282,.4889,0;.8671,-.5065,0;.8626,-1.5065,0;2.6071,-.5099,0;;.0051,1.0096,0;.8772,1.5129,0;2.6189,1.5014,0;3.4876,.9907,0;1.744,-.0048,0;1.7499,1.0008,0;4.7472,-1.2721,0;.8807,.5064,0;6.0282,.4882,0;4.4402,1.2993,0;1.2945,-1.7584,0;.4285,-1.7545,0;2.9258,-.8951,0;2.2833,-.8909,0;-.1734,-.469,0;-.492,.0893,0;-.4876,.9245,0;-.1651,1.4798,0;.5568,1.8967,0;1.2004,1.8944,0;2.2988,1.8855,0;2.9424,1.8826,0;3.0535,.7426,0;2.1785,.2427,0;4.2715,-1.4262,0;5.2228,-1.1179,0;4.9013,-1.7477,0;.6335,.941,0;1.1279,.0718,0;.446,.2592,0;
Duplicates	ChEBI182501
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182500-0000182749/ChEBI182501.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182500-0000182749/ChEBI182501.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182500-0000182749/ChEBI182501.sdf