CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI190859 (104741)

Formula C₁₅H₂₀O₃

MW 248.32

InChIKey FZSKLHDEGWSLTB-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 38

Number_Heavy_Atoms 18

Number_Rings 3

Number_Bonds 40

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 5

ONatoms 3

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 1.61

logP 2.2114

PSA 46.53

MR 69.1158

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -115.00201

PM7_Total_Energy_ev -2998.2839

PM7_Electronic_Energy_ev -21803.07002

PM7_Dipole_Debye 2.91353

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.807

PM7_LUMO_Energy_ev -0.252

PM7_COSMO_Area_square_ang 262.34

PM7_COSMO_Volue_cubic_ang 311.81

PM7_Electron_Affinity_ev 0.252

PM7_Ionization_Energy_ev 9.807

PM7_Energy_Gap_ev 9.555

PM7_Global_Hardness_ev 4.7775

PM7_Global_Softness_ev 0.20931449502878074

PM7_Chemical_Potential_ev -5.0295

PM7_Electronigativity_ev 5.0295

PM7_Back_Donation_Energy_ev -1.194375

PM7_Electrophilicity_ev 2.6473961538461537

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

SMILES C1=C2C(CC(CC2(CC3C1C(=C)C(=O)O3)C)O)C

Canonical_SMILES O[C@H]1C[C@H](C)C2=C[C@H]3[C@@H](C[C@]2(C1)C)OC(=O)C3=C

InChI 1/C15H20O3/c1-8-4-10(16)6-15(3)7-13-11(5-12(8)15)9(2)14(17)18-13/h5,8,10-11,13,16H,2,4,6-7H2,1,3H3

InChI_3D 1S/C15H20O3/c1-8-4-10(16)6-15(3)7-13-11(5-12(8)15)9(2)14(17)18-13/h5,8,10-11,13,16H,2,4,6-7H2,1,3H3/t8-,10-,11+,13+,15+/m0/s1

AuxInfo 1/0/N:14,5,15,6,1,8,7,10,3,12,9,2,11,4,13,18,16,17/rA:38cCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHH/rB:d1;;s3;d3;;;;s1s3;s2s6;s7s9;s6s8;s2s7s8;s10;s13;d4;s4s11;s12;s1;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s11;s12;s14;s14;s14;s15;s15;s15;s18;/rC:2.6071,-.5099,0;1.744,-.0048,0;4.4389,-.3208,0;5.0282,.4889,0;4.7472,-1.2721,0;;2.6189,1.5014,0;.8772,1.5129,0;3.4868,-.0107,0;.8671,-.5065,0;3.4876,.9907,0;.0051,1.0096,0;1.7499,1.0008,0;-.2641,-1.8418,0;.8807,.5064,0;6.0282,.4882,0;4.4402,1.2993,0;-1.7193,.7116,0;2.6038,-1.0099,0;4.4123,-1.6434,0;5.2362,-1.3764,0;-.1734,-.469,0;-.492,.0893,0;2.2988,1.8855,0;2.9424,1.8826,0;.5568,1.8967,0;1.2004,1.8944,0;3.537,-.5082,0;1.1868,-.8909,0;3.0535,.7426,0;-.1651,1.4798,0;.1175,-2.165,0;-.6456,-1.5186,0;-.5872,-2.2233,0;.6335,.941,0;1.1279,.0718,0;.446,.2592,0;-2.0394,1.0957,0;

Duplicates ChEBI190859

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190859.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190859.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190859.sdf

Formula	C₁₅H₂₀O₃
MW	248.32
InChIKey	FZSKLHDEGWSLTB-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	38
Number_Heavy_Atoms	18
Number_Rings	3
Number_Bonds	40
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	5
ONatoms	3
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	1.61
logP	2.2114
PSA	46.53
MR	69.1158
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-115.00201
PM7_Total_Energy_ev	-2998.2839
PM7_Electronic_Energy_ev	-21803.07002
PM7_Dipole_Debye	2.91353
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.807
PM7_LUMO_Energy_ev	-0.252
PM7_COSMO_Area_square_ang	262.34
PM7_COSMO_Volue_cubic_ang	311.81
PM7_Electron_Affinity_ev	0.252
PM7_Ionization_Energy_ev	9.807
PM7_Energy_Gap_ev	9.555
PM7_Global_Hardness_ev	4.7775
PM7_Global_Softness_ev	0.20931449502878074
PM7_Chemical_Potential_ev	-5.0295
PM7_Electronigativity_ev	5.0295
PM7_Back_Donation_Energy_ev	-1.194375
PM7_Electrophilicity_ev	2.6473961538461537
OPENEYE_Name	(3~{a}~{R},5~{S},7~{S},8~{a}~{R},9~{a}~{R})-7-hydroxy-5,8~{a}-dimethyl-3-methylene-5,6,7,8,9,9~{a}-hexahydro-3~{a}~{H}-benzo[f]benzofuran-2-one
SMILES	C1=C2C(CC(CC2(CC3C1C(=C)C(=O)O3)C)O)C
Canonical_SMILES	O[C@H]1C[C@H](C)C2=C[C@H]3[C@@H](C[C@]2(C1)C)OC(=O)C3=C
InChI	1/C15H20O3/c1-8-4-10(16)6-15(3)7-13-11(5-12(8)15)9(2)14(17)18-13/h5,8,10-11,13,16H,2,4,6-7H2,1,3H3
InChI_3D	1S/C15H20O3/c1-8-4-10(16)6-15(3)7-13-11(5-12(8)15)9(2)14(17)18-13/h5,8,10-11,13,16H,2,4,6-7H2,1,3H3/t8-,10-,11+,13+,15+/m0/s1
AuxInfo	1/0/N:14,5,15,6,1,8,7,10,3,12,9,2,11,4,13,18,16,17/rA:38cCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHH/rB:d1;;s3;d3;;;;s1s3;s2s6;s7s9;s6s8;s2s7s8;s10;s13;d4;s4s11;s12;s1;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s11;s12;s14;s14;s14;s15;s15;s15;s18;/rC:2.6071,-.5099,0;1.744,-.0048,0;4.4389,-.3208,0;5.0282,.4889,0;4.7472,-1.2721,0;;2.6189,1.5014,0;.8772,1.5129,0;3.4868,-.0107,0;.8671,-.5065,0;3.4876,.9907,0;.0051,1.0096,0;1.7499,1.0008,0;-.2641,-1.8418,0;.8807,.5064,0;6.0282,.4882,0;4.4402,1.2993,0;-1.7193,.7116,0;2.6038,-1.0099,0;4.4123,-1.6434,0;5.2362,-1.3764,0;-.1734,-.469,0;-.492,.0893,0;2.2988,1.8855,0;2.9424,1.8826,0;.5568,1.8967,0;1.2004,1.8944,0;3.537,-.5082,0;1.1868,-.8909,0;3.0535,.7426,0;-.1651,1.4798,0;.1175,-2.165,0;-.6456,-1.5186,0;-.5872,-2.2233,0;.6335,.941,0;1.1279,.0718,0;.446,.2592,0;-2.0394,1.0957,0;
Duplicates	ChEBI190859
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190859.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190859.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190859.sdf