CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI6085 (2674)

Formula C₂₀H₂₆O₃

MW 314.42

InChIKey TYBGBKQPLBAYQG-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 49

Number_Heavy_Atoms 23

Number_Rings 3

Number_Bonds 51

Rotat_Bonds 0

Unbranched_Chain 1

Chiral_Centers 4

ONatoms 3

HB_Donor 0

HB_Acceptor 3

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 2.44

logP 3.6785

PSA 51.21

MR 91.044

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -117.82555

PM7_Total_Energy_ev -3693.67713

PM7_Electronic_Energy_ev -31877.71448

PM7_Dipole_Debye 4.24172

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.122

PM7_LUMO_Energy_ev -0.284

PM7_COSMO_Area_square_ang 315.86

PM7_COSMO_Volue_cubic_ang 404.71

PM7_Electron_Affinity_ev 0.284

PM7_Ionization_Energy_ev 9.122

PM7_Energy_Gap_ev 8.838

PM7_Global_Hardness_ev 4.419

PM7_Global_Softness_ev 0.22629554197782303

PM7_Chemical_Potential_ev -4.703

PM7_Electronigativity_ev 4.703

PM7_Back_Donation_Energy_ev -1.10475

PM7_Electrophilicity_ev 2.5026260466168817

OPENEYE_Name (1~{S},3~{S},7~{R},10~{Z},14~{R})-3,6,6,10,14-pentamethyltricyclo[10.3.0.0^{3,7}]pentadeca-10,12-diene-2,4,9-trione

SMILES C1=C(C(=O)CC2C(C(=O)CC2(C)C)(C(=O)C3C1=CC(C3)C)C)C

Canonical_SMILES C[C@H]1C=C2[C@H](C1)C(=O)[C@]1(C)C(=O)CC([C@H]1CC(=O)/C(=C2)/C)(C)C

InChI 1/C20H26O3/c1-11-6-13-8-12(2)15(21)9-16-19(3,4)10-17(22)20(16,5)18(23)14(13)7-11/h6,8,11,14,16H,7,9-10H2,1-5H3

InChI_3D 1S/C20H26O3/c1-11-6-13-8-12(2)15(21)9-16-19(3,4)10-17(22)20(16,5)18(23)14(13)7-11/h6,8,11,14,16H,7,9-10H2,1-5H3/b12-8-/t11-,14-,16+,20-/m0/s1

AuxInfo 1/0/N:17,16,19,20,18,2,10,1,8,9,11,4,3,12,5,13,6,7,15,14,21,22,23/E:(3,4)/rA:49cCCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1d2;w1;s4;;;s5;s6;;s2s10;s3s7s10;s8;s6s7s13;s9s13;s4;s11;s14;s15;s15;d5;d6;d7;s1;s2;s8;s8;s9;s9;s10;s10;s11;s12;s13;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;/rC:;-1.649,.1733,0;-.766,.6428,0;1,0,0;1.766,.6428,0;.5349,3.835,0;-.4397,2.4936,0;1.9397,1.6276,0;1.4962,4.1107,0;-1.93,1.7668,0;-2.3683,.868,0;-.9397,1.6276,0;1.4397,2.4936,0;.5,2.8356,0;2.0554,3.2816,0;1.342,-.9397,0;-3.4457,-.511,0;.5,1.8356,0;3.3959,4.4065,0;3.3142,2.066,0;2.6321,.1428,0;-.2531,4.4507,0;-1.0825,3.2597,0;-.171,-.4698,0;-1.7186,-.3218,0;2.2828,1.9913,0;2.3865,1.4032,0;1.3089,4.5743,0;1.9376,4.3454,0;-2.3998,1.9378,0;-1.809,2.2519,0;-2.7924,1.1329,0;-1.287,1.2679,0;1.3019,2.9743,0;1.8119,-.7687,0;.8722,-1.1107,0;1.513,-1.4095,0;-3.8397,-.2032,0;-3.0517,-.8189,0;-3.7536,-.905,0;0,1.8356,0;.5,1.3356,0;1,1.8356,0;3.0745,4.7895,0;3.7173,4.0235,0;3.779,4.7279,0;3.6615,2.4256,0;2.9669,1.7063,0;3.6739,1.7186,0;

Duplicates ChEBI6085

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/ChEBI6085.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/ChEBI6085.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/ChEBI6085.sdf

Formula	C₂₀H₂₆O₃
MW	314.42
InChIKey	TYBGBKQPLBAYQG-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	49
Number_Heavy_Atoms	23
Number_Rings	3
Number_Bonds	51
Rotat_Bonds	0
Unbranched_Chain	1
Chiral_Centers	4
ONatoms	3
HB_Donor	0
HB_Acceptor	3
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	2.44
logP	3.6785
PSA	51.21
MR	91.044
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-117.82555
PM7_Total_Energy_ev	-3693.67713
PM7_Electronic_Energy_ev	-31877.71448
PM7_Dipole_Debye	4.24172
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.122
PM7_LUMO_Energy_ev	-0.284
PM7_COSMO_Area_square_ang	315.86
PM7_COSMO_Volue_cubic_ang	404.71
PM7_Electron_Affinity_ev	0.284
PM7_Ionization_Energy_ev	9.122
PM7_Energy_Gap_ev	8.838
PM7_Global_Hardness_ev	4.419
PM7_Global_Softness_ev	0.22629554197782303
PM7_Chemical_Potential_ev	-4.703
PM7_Electronigativity_ev	4.703
PM7_Back_Donation_Energy_ev	-1.10475
PM7_Electrophilicity_ev	2.5026260466168817
OPENEYE_Name	(1~{S},3~{S},7~{R},10~{Z},14~{R})-3,6,6,10,14-pentamethyltricyclo[10.3.0.0^{3,7}]pentadeca-10,12-diene-2,4,9-trione
SMILES	C1=C(C(=O)CC2C(C(=O)CC2(C)C)(C(=O)C3C1=CC(C3)C)C)C
Canonical_SMILES	C[C@H]1C=C2[C@H](C1)C(=O)[C@]1(C)C(=O)CC([C@H]1CC(=O)/C(=C2)/C)(C)C
InChI	1/C20H26O3/c1-11-6-13-8-12(2)15(21)9-16-19(3,4)10-17(22)20(16,5)18(23)14(13)7-11/h6,8,11,14,16H,7,9-10H2,1-5H3
InChI_3D	1S/C20H26O3/c1-11-6-13-8-12(2)15(21)9-16-19(3,4)10-17(22)20(16,5)18(23)14(13)7-11/h6,8,11,14,16H,7,9-10H2,1-5H3/b12-8-/t11-,14-,16+,20-/m0/s1
AuxInfo	1/0/N:17,16,19,20,18,2,10,1,8,9,11,4,3,12,5,13,6,7,15,14,21,22,23/E:(3,4)/rA:49cCCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1d2;w1;s4;;;s5;s6;;s2s10;s3s7s10;s8;s6s7s13;s9s13;s4;s11;s14;s15;s15;d5;d6;d7;s1;s2;s8;s8;s9;s9;s10;s10;s11;s12;s13;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;/rC:;-1.649,.1733,0;-.766,.6428,0;1,0,0;1.766,.6428,0;.5349,3.835,0;-.4397,2.4936,0;1.9397,1.6276,0;1.4962,4.1107,0;-1.93,1.7668,0;-2.3683,.868,0;-.9397,1.6276,0;1.4397,2.4936,0;.5,2.8356,0;2.0554,3.2816,0;1.342,-.9397,0;-3.4457,-.511,0;.5,1.8356,0;3.3959,4.4065,0;3.3142,2.066,0;2.6321,.1428,0;-.2531,4.4507,0;-1.0825,3.2597,0;-.171,-.4698,0;-1.7186,-.3218,0;2.2828,1.9913,0;2.3865,1.4032,0;1.3089,4.5743,0;1.9376,4.3454,0;-2.3998,1.9378,0;-1.809,2.2519,0;-2.7924,1.1329,0;-1.287,1.2679,0;1.3019,2.9743,0;1.8119,-.7687,0;.8722,-1.1107,0;1.513,-1.4095,0;-3.8397,-.2032,0;-3.0517,-.8189,0;-3.7536,-.905,0;0,1.8356,0;.5,1.3356,0;1,1.8356,0;3.0745,4.7895,0;3.7173,4.0235,0;3.779,4.7279,0;3.6615,2.4256,0;2.9669,1.7063,0;3.6739,1.7186,0;
Duplicates	ChEBI6085
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/ChEBI6085.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/ChEBI6085.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/ChEBI6085.sdf