CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI181265 (96880)

Formula C₁₅H₁₈O₃

MW 246.31

InChIKey ZLKGXNSQDUJSAU-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 36

Number_Heavy_Atoms 18

Number_Rings 3

Number_Bonds 38

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 3

ONatoms 3

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 2.02

logP 2.8054

PSA 46.53

MR 69.421

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -120.13985

PM7_Total_Energy_ev -2971.8768

PM7_Electronic_Energy_ev -20744.02784

PM7_Dipole_Debye 6.03469

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.848

PM7_LUMO_Energy_ev -0.089

PM7_COSMO_Area_square_ang 265.73

PM7_COSMO_Volue_cubic_ang 298.15

PM7_Electron_Affinity_ev 0.089

PM7_Ionization_Energy_ev 8.848

PM7_Energy_Gap_ev 8.759

PM7_Global_Hardness_ev 4.3795

PM7_Global_Softness_ev 0.22833656810138145

PM7_Chemical_Potential_ev -4.4685

PM7_Electronigativity_ev 4.4685

PM7_Back_Donation_Energy_ev -1.094875

PM7_Electrophilicity_ev 2.2796543269779654

OPENEYE_Name (3~{S},3~{a}~{S},9~{b}~{S})-8-hydroxy-3,6,9-trimethyl-3~{a},4,5,9~{b}-tetrahydro-3~{H}-benzo[g]benzofuran-2-one

SMILES c1c(c2c(c(c1O)C)C3C(CC2)C(C(=O)O3)C)C

Canonical_SMILES O=C1O[C@H]2[C@H]([C@@H]1C)CCc1c2c(C)c(cc1C)O

InChI 1/C15H18O3/c1-7-6-12(16)9(3)13-10(7)4-5-11-8(2)15(17)18-14(11)13/h6,8,11,14,16H,4-5H2,1-3H3

InChI_3D 1S/C15H18O3/c1-7-6-12(16)9(3)13-10(7)4-5-11-8(2)15(17)18-14(11)13/h6,8,11,14,16H,4-5H2,1-3H3/t8-,11-,14-/m0/s1

AuxInfo 1/0/N:13,15,14,8,9,1,4,11,5,2,12,6,3,10,7,18,16,17/rA:36cCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHH/rB:;d2;d1s2;s3;s1d5;;s2;s8;s3;s7;s9s10s11;s4;s5;s11;d7;s7s10;s6;s1;s8;s8;s9;s9;s10;s11;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s18;/rC:;1.7371,0,0;1.7358,1.0056,0;.8679,-.4978,0;.8679,1.5134,0;0,1.0056,0;3.817,2.5999,0;2.6038,-.4989,0;3.4748,.0022,0;2.6012,1.5124,0;4.224,1.6775,0;3.4726,1.0054,0;.8676,-1.4978,0;.8679,2.5134,0;5.0917,2.1746,0;4.3198,3.4643,0;2.814,2.4976,0;-.8675,1.5031,0;-.4327,-.2506,0;2.925,-.8821,0;2.2825,-.882,0;3.9671,.0895,0;3.6457,-.4677,0;2.1963,1.8057,0;4.5166,1.272,0;3.0394,.7556,0;1.3676,-1.498,0;.8674,-1.9978,0;.3676,-1.4976,0;.3679,2.5134,0;1.3679,2.5134,0;.8679,3.0134,0;4.8431,2.6085,0;5.5255,2.4232,0;5.3402,1.7408,0;-1.2998,1.2518,0;

Duplicates ChEBI181265

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181250-0000181499/ChEBI181265.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181250-0000181499/ChEBI181265.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181250-0000181499/ChEBI181265.sdf

Formula	C₁₅H₁₈O₃
MW	246.31
InChIKey	ZLKGXNSQDUJSAU-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	36
Number_Heavy_Atoms	18
Number_Rings	3
Number_Bonds	38
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	3
ONatoms	3
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	2.02
logP	2.8054
PSA	46.53
MR	69.421
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-120.13985
PM7_Total_Energy_ev	-2971.8768
PM7_Electronic_Energy_ev	-20744.02784
PM7_Dipole_Debye	6.03469
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.848
PM7_LUMO_Energy_ev	-0.089
PM7_COSMO_Area_square_ang	265.73
PM7_COSMO_Volue_cubic_ang	298.15
PM7_Electron_Affinity_ev	0.089
PM7_Ionization_Energy_ev	8.848
PM7_Energy_Gap_ev	8.759
PM7_Global_Hardness_ev	4.3795
PM7_Global_Softness_ev	0.22833656810138145
PM7_Chemical_Potential_ev	-4.4685
PM7_Electronigativity_ev	4.4685
PM7_Back_Donation_Energy_ev	-1.094875
PM7_Electrophilicity_ev	2.2796543269779654
OPENEYE_Name	(3~{S},3~{a}~{S},9~{b}~{S})-8-hydroxy-3,6,9-trimethyl-3~{a},4,5,9~{b}-tetrahydro-3~{H}-benzo[g]benzofuran-2-one
SMILES	c1c(c2c(c(c1O)C)C3C(CC2)C(C(=O)O3)C)C
Canonical_SMILES	O=C1O[C@H]2[C@H]([C@@H]1C)CCc1c2c(C)c(cc1C)O
InChI	1/C15H18O3/c1-7-6-12(16)9(3)13-10(7)4-5-11-8(2)15(17)18-14(11)13/h6,8,11,14,16H,4-5H2,1-3H3
InChI_3D	1S/C15H18O3/c1-7-6-12(16)9(3)13-10(7)4-5-11-8(2)15(17)18-14(11)13/h6,8,11,14,16H,4-5H2,1-3H3/t8-,11-,14-/m0/s1
AuxInfo	1/0/N:13,15,14,8,9,1,4,11,5,2,12,6,3,10,7,18,16,17/rA:36cCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHH/rB:;d2;d1s2;s3;s1d5;;s2;s8;s3;s7;s9s10s11;s4;s5;s11;d7;s7s10;s6;s1;s8;s8;s9;s9;s10;s11;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s18;/rC:;1.7371,0,0;1.7358,1.0056,0;.8679,-.4978,0;.8679,1.5134,0;0,1.0056,0;3.817,2.5999,0;2.6038,-.4989,0;3.4748,.0022,0;2.6012,1.5124,0;4.224,1.6775,0;3.4726,1.0054,0;.8676,-1.4978,0;.8679,2.5134,0;5.0917,2.1746,0;4.3198,3.4643,0;2.814,2.4976,0;-.8675,1.5031,0;-.4327,-.2506,0;2.925,-.8821,0;2.2825,-.882,0;3.9671,.0895,0;3.6457,-.4677,0;2.1963,1.8057,0;4.5166,1.272,0;3.0394,.7556,0;1.3676,-1.498,0;.8674,-1.9978,0;.3676,-1.4976,0;.3679,2.5134,0;1.3679,2.5134,0;.8679,3.0134,0;4.8431,2.6085,0;5.5255,2.4232,0;5.3402,1.7408,0;-1.2998,1.2518,0;
Duplicates	ChEBI181265
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181250-0000181499/ChEBI181265.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181250-0000181499/ChEBI181265.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181250-0000181499/ChEBI181265.sdf