CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI9390 (4263)

Formula C₁₉H₂₄O₆

MW 348.39

InChIKey XJUPOHKZSDZNBE-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 49

Number_Heavy_Atoms 25

Number_Rings 3

Number_Bonds 51

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 5

ONatoms 6

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 1.79

logP 2.0357

PSA 82.06

MR 90.5758

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -224.07115

PM7_Total_Energy_ev -4429.03826

PM7_Electronic_Energy_ev -37300.30814

PM7_Dipole_Debye 4.65189

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.928

PM7_LUMO_Energy_ev -0.263

PM7_COSMO_Area_square_ang 339

PM7_COSMO_Volue_cubic_ang 422.04

PM7_Electron_Affinity_ev 0.263

PM7_Ionization_Energy_ev 9.928

PM7_Energy_Gap_ev 9.665

PM7_Global_Hardness_ev 4.8325

PM7_Global_Softness_ev 0.20693222969477496

PM7_Chemical_Potential_ev -5.0955

PM7_Electronigativity_ev 5.0955

PM7_Back_Donation_Energy_ev -1.208125

PM7_Electrophilicity_ev 2.6864066476978787

OPENEYE_Name [(1~{R},2~{Z},4~{R},8~{R},9~{R},11~{R})-1-hydroxy-2,11-dimethyl-7-methylene-6-oxo-5,14-dioxatricyclo[9.2.1.0^{4,8}]tetradeca-2,12-dien-9-yl] 2-methylpropanoate

SMILES C1=CC2(CC(C3C(=C)C(=O)OC3C=C(C1(O2)O)C)OC(=O)C(C)C)C

Canonical_SMILES O=C(C(C)C)O[C@@H]1C[C@]2(C)C=C[C@@](O2)(/C(=C[C@@H]2[C@@H]1C(=C)C(=O)O2)/C)O

InChI 1/C19H24O6/c1-10(2)16(20)24-14-9-18(5)6-7-19(22,25-18)11(3)8-13-15(14)12(4)17(21)23-13/h6-8,10,13-15,22H,4,9H2,1-3,5H3

InChI_3D 1S/C19H24O6/c1-10(2)16(20)24-14-9-18(5)6-7-19(22,25-18)11(3)8-13-15(14)12(4)17(21)23-13/h6-8,10,13-15,22H,4,9H2,1-3,5H3/b11-8-/t13-,14-,15+,18+,19-/m1/s1

AuxInfo 1/0/N:17,18,15,7,16,2,1,3,9,19,4,5,10,12,11,8,6,14,13,21,20,24,22,25,23/E:(1,2)/rA:49cCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;w3;;s5;d5;;;s3;s5s10;s9s11;s1s4;s2s9;s4;s14;;;s8s17s18;d6;d8;s6s10;s13s14;s13;s8s12;s1;s2;s3;s7;s7;s9;s9;s10;s11;s12;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s24;/rC:-8.2946,.9159,0;-8.3036,-.8904,0;-4.0705,2.1755,0;-5.8768,2.1847,0;-1.0545,-1.4667,0;;-.7408,-2.4162,0;-3.1826,-3.7014,0;-5.8586,-2.2035,0;-2.7841,.8892,0;-2.7752,-.9169,0;-4.0523,-2.2035,0;-6.5794,1.4731,0;-6.5976,-1.4553,0;-6.2601,3.1083,0;-7.5208,-2.942,0;-2.8132,-5.0665,0;-1.4481,-4.6971,0;-2.3153,-4.1992,0;1,.005,0;-4.0474,-4.2035,0;-1.0691,1.4558,0;-5.5192,-.0015,0;-7.4985,2.9623,0;-3.185,-2.7014,0;-8.6984,1.2108,0;-8.7097,-1.1821,0;-3.878,2.637,0;-1.0735,-2.7894,0;-.2512,-2.5178,0;-5.7302,-2.6867,0;-6.2926,-2.4517,0;-2.6686,1.3757,0;-2.6564,-1.4026,0;-4.1811,-2.6866,0;-6.7219,2.9167,0;-5.7983,3.3,0;-6.4517,3.5702,0;-7.096,-3.2058,0;-7.7845,-3.3668,0;-7.9455,-2.6782,0;-2.3795,-5.3154,0;-3.0621,-5.5001,0;-3.2468,-4.8175,0;-1.697,-5.1307,0;-1.1991,-4.2634,0;-1.0144,-4.946,0;-2.0664,-3.7656,0;-7.9983,2.9477,0;

Duplicates ChEBI9390

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009250-0000009499/ChEBI9390.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009250-0000009499/ChEBI9390.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009250-0000009499/ChEBI9390.sdf

Formula	C₁₉H₂₄O₆
MW	348.39
InChIKey	XJUPOHKZSDZNBE-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	49
Number_Heavy_Atoms	25
Number_Rings	3
Number_Bonds	51
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	5
ONatoms	6
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	1.79
logP	2.0357
PSA	82.06
MR	90.5758
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-224.07115
PM7_Total_Energy_ev	-4429.03826
PM7_Electronic_Energy_ev	-37300.30814
PM7_Dipole_Debye	4.65189
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.928
PM7_LUMO_Energy_ev	-0.263
PM7_COSMO_Area_square_ang	339
PM7_COSMO_Volue_cubic_ang	422.04
PM7_Electron_Affinity_ev	0.263
PM7_Ionization_Energy_ev	9.928
PM7_Energy_Gap_ev	9.665
PM7_Global_Hardness_ev	4.8325
PM7_Global_Softness_ev	0.20693222969477496
PM7_Chemical_Potential_ev	-5.0955
PM7_Electronigativity_ev	5.0955
PM7_Back_Donation_Energy_ev	-1.208125
PM7_Electrophilicity_ev	2.6864066476978787
OPENEYE_Name	[(1~{R},2~{Z},4~{R},8~{R},9~{R},11~{R})-1-hydroxy-2,11-dimethyl-7-methylene-6-oxo-5,14-dioxatricyclo[9.2.1.0^{4,8}]tetradeca-2,12-dien-9-yl] 2-methylpropanoate
SMILES	C1=CC2(CC(C3C(=C)C(=O)OC3C=C(C1(O2)O)C)OC(=O)C(C)C)C
Canonical_SMILES	O=C(C(C)C)O[C@@H]1C[C@]2(C)C=C[C@@](O2)(/C(=C[C@@H]2[C@@H]1C(=C)C(=O)O2)/C)O
InChI	1/C19H24O6/c1-10(2)16(20)24-14-9-18(5)6-7-19(22,25-18)11(3)8-13-15(14)12(4)17(21)23-13/h6-8,10,13-15,22H,4,9H2,1-3,5H3
InChI_3D	1S/C19H24O6/c1-10(2)16(20)24-14-9-18(5)6-7-19(22,25-18)11(3)8-13-15(14)12(4)17(21)23-13/h6-8,10,13-15,22H,4,9H2,1-3,5H3/b11-8-/t13-,14-,15+,18+,19-/m1/s1
AuxInfo	1/0/N:17,18,15,7,16,2,1,3,9,19,4,5,10,12,11,8,6,14,13,21,20,24,22,25,23/E:(1,2)/rA:49cCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;w3;;s5;d5;;;s3;s5s10;s9s11;s1s4;s2s9;s4;s14;;;s8s17s18;d6;d8;s6s10;s13s14;s13;s8s12;s1;s2;s3;s7;s7;s9;s9;s10;s11;s12;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s24;/rC:-8.2946,.9159,0;-8.3036,-.8904,0;-4.0705,2.1755,0;-5.8768,2.1847,0;-1.0545,-1.4667,0;;-.7408,-2.4162,0;-3.1826,-3.7014,0;-5.8586,-2.2035,0;-2.7841,.8892,0;-2.7752,-.9169,0;-4.0523,-2.2035,0;-6.5794,1.4731,0;-6.5976,-1.4553,0;-6.2601,3.1083,0;-7.5208,-2.942,0;-2.8132,-5.0665,0;-1.4481,-4.6971,0;-2.3153,-4.1992,0;1,.005,0;-4.0474,-4.2035,0;-1.0691,1.4558,0;-5.5192,-.0015,0;-7.4985,2.9623,0;-3.185,-2.7014,0;-8.6984,1.2108,0;-8.7097,-1.1821,0;-3.878,2.637,0;-1.0735,-2.7894,0;-.2512,-2.5178,0;-5.7302,-2.6867,0;-6.2926,-2.4517,0;-2.6686,1.3757,0;-2.6564,-1.4026,0;-4.1811,-2.6866,0;-6.7219,2.9167,0;-5.7983,3.3,0;-6.4517,3.5702,0;-7.096,-3.2058,0;-7.7845,-3.3668,0;-7.9455,-2.6782,0;-2.3795,-5.3154,0;-3.0621,-5.5001,0;-3.2468,-4.8175,0;-1.697,-5.1307,0;-1.1991,-4.2634,0;-1.0144,-4.946,0;-2.0664,-3.7656,0;-7.9983,2.9477,0;
Duplicates	ChEBI9390
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009250-0000009499/ChEBI9390.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009250-0000009499/ChEBI9390.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009250-0000009499/ChEBI9390.sdf