CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI181698 (97147)

Formula C₁₅H₂₀O₃

MW 248.32

InChIKey FBSAMOXBBLSEEW-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 38

Number_Heavy_Atoms 18

Number_Rings 4

Number_Bonds 41

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 6

ONatoms 3

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 1.12

logP 1.6961

PSA 49.83

MR 67.2538

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -84.93902

PM7_Total_Energy_ev -2996.9935

PM7_Electronic_Energy_ev -22141.2078

PM7_Dipole_Debye 5.56152

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.93

PM7_LUMO_Energy_ev -0.368

PM7_COSMO_Area_square_ang 257.78

PM7_COSMO_Volue_cubic_ang 311.55

PM7_Electron_Affinity_ev 0.368

PM7_Ionization_Energy_ev 9.93

PM7_Energy_Gap_ev 9.562

PM7_Global_Hardness_ev 4.781

PM7_Global_Softness_ev 0.20916126333403054

PM7_Chemical_Potential_ev -5.149

PM7_Electronigativity_ev 5.149

PM7_Back_Donation_Energy_ev -1.19525

PM7_Electrophilicity_ev 2.772662727462874

OPENEYE_Name (1~{S},3~{R},6~{R},7~{R},8~{R},11~{S})-6-hydroxy-5,5,8-trimethyl-9-methylene-12-oxatetracyclo[6.4.0.0^{1,11}.0^{3,7}]dodecan-10-one

SMILES C1(=C)C(=O)C2C3(C1(C4C(C3)CC(C4O)(C)C)C)O2

Canonical_SMILES O=C1[C@H]2O[C@]32[C@](C1=C)(C)[C@H]1[C@@H](C3)CC([C@@H]1O)(C)C

InChI 1/C15H20O3/c1-7-10(16)12-15(18-12)6-8-5-13(2,3)11(17)9(8)14(7,15)4/h8-9,11-12,17H,1,5-6H2,2-4H3

InChI_3D 1S/C15H20O3/c1-7-10(16)12-15(18-12)6-8-5-13(2,3)11(17)9(8)14(7,15)4/h8-9,11-12,17H,1,5-6H2,2-4H3/t8-,9+,11-,12-,14+,15-/m1/s1

AuxInfo 1/0/N:3,14,15,13,5,4,1,7,8,2,9,6,12,10,11,16,18,17/E:(2,3)/rA:38cCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHH/rB:s1;d1;;;s2;s4s5;s7;s8;s1s8;s4s6s10;s5s9;s10;s12;s12;d2;s6s11;s9;s3;s3;s4;s4;s5;s5;s6;s7;s8;s9;s13;s13;s13;s14;s14;s14;s15;s15;s15;s18;/rC:;-.309,.9511,0;-1.0286,-1.4158,0;2.309,.9511,0;3.4271,-.5878,0;.5,1.5388,0;2.618,0,0;1.809,-.5878,0;2.118,-1.5388,0;1,0,0;1.309,.9511,0;3.118,-1.5388,0;.4592,-1.6643,0;4.8298,-1.9027,0;2.9351,-3.2793,0;-1.2601,1.2601,0;1.4135,1.9456,0;2.2226,-2.5334,0;-.8253,-1.8726,0;-1.5259,-1.3635,0;2.2568,1.4483,0;2.7981,1.055,0;3.6771,-.1548,0;3.8838,-.7912,0;.25,1.9719,0;2.618,-.5,0;1.809,-.0878,0;1.629,-1.6428,0;.9347,-1.8189,0;-.0163,-1.5098,0;.3047,-2.1399,0;4.9337,-1.4136,0;4.7258,-2.3918,0;5.3189,-2.0066,0;3.4324,-3.3315,0;2.4378,-3.227,0;2.8828,-3.7765,0;1.8181,-2.8273,0;

Duplicates ChEBI181698

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181500-0000181749/ChEBI181698.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181500-0000181749/ChEBI181698.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181500-0000181749/ChEBI181698.sdf

Formula	C₁₅H₂₀O₃
MW	248.32
InChIKey	FBSAMOXBBLSEEW-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	38
Number_Heavy_Atoms	18
Number_Rings	4
Number_Bonds	41
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	6
ONatoms	3
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	1.12
logP	1.6961
PSA	49.83
MR	67.2538
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-84.93902
PM7_Total_Energy_ev	-2996.9935
PM7_Electronic_Energy_ev	-22141.2078
PM7_Dipole_Debye	5.56152
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.93
PM7_LUMO_Energy_ev	-0.368
PM7_COSMO_Area_square_ang	257.78
PM7_COSMO_Volue_cubic_ang	311.55
PM7_Electron_Affinity_ev	0.368
PM7_Ionization_Energy_ev	9.93
PM7_Energy_Gap_ev	9.562
PM7_Global_Hardness_ev	4.781
PM7_Global_Softness_ev	0.20916126333403054
PM7_Chemical_Potential_ev	-5.149
PM7_Electronigativity_ev	5.149
PM7_Back_Donation_Energy_ev	-1.19525
PM7_Electrophilicity_ev	2.772662727462874
OPENEYE_Name	(1~{S},3~{R},6~{R},7~{R},8~{R},11~{S})-6-hydroxy-5,5,8-trimethyl-9-methylene-12-oxatetracyclo[6.4.0.0^{1,11}.0^{3,7}]dodecan-10-one
SMILES	C1(=C)C(=O)C2C3(C1(C4C(C3)CC(C4O)(C)C)C)O2
Canonical_SMILES	O=C1[C@H]2O[C@]32[C@](C1=C)(C)[C@H]1[C@@H](C3)CC([C@@H]1O)(C)C
InChI	1/C15H20O3/c1-7-10(16)12-15(18-12)6-8-5-13(2,3)11(17)9(8)14(7,15)4/h8-9,11-12,17H,1,5-6H2,2-4H3
InChI_3D	1S/C15H20O3/c1-7-10(16)12-15(18-12)6-8-5-13(2,3)11(17)9(8)14(7,15)4/h8-9,11-12,17H,1,5-6H2,2-4H3/t8-,9+,11-,12-,14+,15-/m1/s1
AuxInfo	1/0/N:3,14,15,13,5,4,1,7,8,2,9,6,12,10,11,16,18,17/E:(2,3)/rA:38cCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHH/rB:s1;d1;;;s2;s4s5;s7;s8;s1s8;s4s6s10;s5s9;s10;s12;s12;d2;s6s11;s9;s3;s3;s4;s4;s5;s5;s6;s7;s8;s9;s13;s13;s13;s14;s14;s14;s15;s15;s15;s18;/rC:;-.309,.9511,0;-1.0286,-1.4158,0;2.309,.9511,0;3.4271,-.5878,0;.5,1.5388,0;2.618,0,0;1.809,-.5878,0;2.118,-1.5388,0;1,0,0;1.309,.9511,0;3.118,-1.5388,0;.4592,-1.6643,0;4.8298,-1.9027,0;2.9351,-3.2793,0;-1.2601,1.2601,0;1.4135,1.9456,0;2.2226,-2.5334,0;-.8253,-1.8726,0;-1.5259,-1.3635,0;2.2568,1.4483,0;2.7981,1.055,0;3.6771,-.1548,0;3.8838,-.7912,0;.25,1.9719,0;2.618,-.5,0;1.809,-.0878,0;1.629,-1.6428,0;.9347,-1.8189,0;-.0163,-1.5098,0;.3047,-2.1399,0;4.9337,-1.4136,0;4.7258,-2.3918,0;5.3189,-2.0066,0;3.4324,-3.3315,0;2.4378,-3.227,0;2.8828,-3.7765,0;1.8181,-2.8273,0;
Duplicates	ChEBI181698
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181500-0000181749/ChEBI181698.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181500-0000181749/ChEBI181698.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181500-0000181749/ChEBI181698.sdf