CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI3302 (1161)

Formula C₁₉H₂₀O₆

MW 344.36

InChIKey RYBHZNMPMHOBAR-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 45

Number_Heavy_Atoms 25

Number_Rings 3

Number_Bonds 47

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 4

ONatoms 6

HB_Donor 0

HB_Acceptor 3

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 1.72

logP 2.164

PSA 78.9

MR 89.102

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -178.45636

PM7_Total_Energy_ev -4373.77565

PM7_Electronic_Energy_ev -35214.4559

PM7_Dipole_Debye 1.80092

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.091

PM7_LUMO_Energy_ev -0.787

PM7_COSMO_Area_square_ang 334.24

PM7_COSMO_Volue_cubic_ang 412.01

PM7_Electron_Affinity_ev 0.787

PM7_Ionization_Energy_ev 10.091

PM7_Energy_Gap_ev 9.304

PM7_Global_Hardness_ev 4.652

PM7_Global_Softness_ev 0.21496130696474636

PM7_Chemical_Potential_ev -5.439

PM7_Electronigativity_ev 5.439

PM7_Back_Donation_Energy_ev -1.163

PM7_Electrophilicity_ev 3.179570184866724

OPENEYE_Name [(2~{Z},4~{R},8~{R},9~{R},11~{R})-2,11-dimethyl-7-methylene-6,12-dioxo-5,14-dioxatricyclo[9.2.1.0^{4,8}]tetradeca-1(13),2-dien-9-yl] 2-methylprop-2-enoate

SMILES C1=C2C(=CC3C(C(=C)C(=O)O3)C(CC(C1=O)(O2)C)OC(=O)C(=C)C)C

Canonical_SMILES O=C(C(=C)C)O[C@@H]1C[C@@]2(C)OC(=CC2=O)/C(=C[C@@H]2[C@@H]1C(=C)C(=O)O2)/C

InChI 1/C19H20O6/c1-9(2)17(21)24-14-8-19(5)15(20)7-12(25-19)10(3)6-13-16(14)11(4)18(22)23-13/h6-7,13-14,16H,1,4,8H2,2-3,5H3

InChI_3D 1S/C19H20O6/c1-9(2)17(21)24-14-8-19(5)15(20)7-12(25-19)10(3)6-13-16(14)11(4)18(22)23-13/h6-7,13-14,16H,1,4,8H2,2-3,5H3/b10-6-/t13-,14-,16+,19-/m1/s1

AuxInfo 1/0/N:9,18,17,8,19,2,1,12,10,3,5,4,13,15,6,14,11,7,16,20,22,21,24,25,23/rA:45cCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHH/rB:;w2;d1s3;;s1;s5;d5;;d9;s10;;s2;s5s13;s12s14;s6s12;s3;s10;s16;d6;d7;d11;s4s16;s7s13;s11s15;s1;s2;s8;s8;s9;s9;s12;s12;s13;s14;s15;s17;s17;s17;s18;s18;s18;s19;s19;s19;/rC:-8.2946,.9159,0;-4.0705,2.1755,0;-5.8768,2.1847,0;-6.5794,1.4731,0;-1.0545,-1.4667,0;-8.3036,-.8904,0;;-.7408,-2.4162,0;-4.2642,-4.079,0;-3.3969,-4.5769,0;-2.5321,-4.0747,0;-5.8586,-2.2035,0;-2.7841,.8892,0;-2.7752,-.9169,0;-4.0523,-2.2035,0;-6.5976,-1.4553,0;-6.2601,3.1083,0;-3.3944,-5.5769,0;-7.5208,-2.942,0;-9.1157,-1.4739,0;1,.005,0;-1.6649,-4.5726,0;-5.5192,-.0015,0;-1.0691,1.4558,0;-2.5346,-3.0748,0;-8.6984,1.2108,0;-3.878,2.637,0;-1.0735,-2.7894,0;-.2512,-2.5178,0;-4.6966,-4.3301,0;-4.2654,-3.579,0;-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;-2.8944,-5.5756,0;-3.8944,-5.5781,0;-3.3932,-6.0769,0;-7.096,-3.2058,0;-7.9455,-2.6782,0;-7.7845,-3.3668,0;

Duplicates ChEBI3302

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/ChEBI3302.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/ChEBI3302.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/ChEBI3302.sdf

Formula	C₁₉H₂₀O₆
MW	344.36
InChIKey	RYBHZNMPMHOBAR-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	45
Number_Heavy_Atoms	25
Number_Rings	3
Number_Bonds	47
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	4
ONatoms	6
HB_Donor	0
HB_Acceptor	3
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	1.72
logP	2.164
PSA	78.9
MR	89.102
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-178.45636
PM7_Total_Energy_ev	-4373.77565
PM7_Electronic_Energy_ev	-35214.4559
PM7_Dipole_Debye	1.80092
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.091
PM7_LUMO_Energy_ev	-0.787
PM7_COSMO_Area_square_ang	334.24
PM7_COSMO_Volue_cubic_ang	412.01
PM7_Electron_Affinity_ev	0.787
PM7_Ionization_Energy_ev	10.091
PM7_Energy_Gap_ev	9.304
PM7_Global_Hardness_ev	4.652
PM7_Global_Softness_ev	0.21496130696474636
PM7_Chemical_Potential_ev	-5.439
PM7_Electronigativity_ev	5.439
PM7_Back_Donation_Energy_ev	-1.163
PM7_Electrophilicity_ev	3.179570184866724
OPENEYE_Name	[(2~{Z},4~{R},8~{R},9~{R},11~{R})-2,11-dimethyl-7-methylene-6,12-dioxo-5,14-dioxatricyclo[9.2.1.0^{4,8}]tetradeca-1(13),2-dien-9-yl] 2-methylprop-2-enoate
SMILES	C1=C2C(=CC3C(C(=C)C(=O)O3)C(CC(C1=O)(O2)C)OC(=O)C(=C)C)C
Canonical_SMILES	O=C(C(=C)C)O[C@@H]1C[C@@]2(C)OC(=CC2=O)/C(=C[C@@H]2[C@@H]1C(=C)C(=O)O2)/C
InChI	1/C19H20O6/c1-9(2)17(21)24-14-8-19(5)15(20)7-12(25-19)10(3)6-13-16(14)11(4)18(22)23-13/h6-7,13-14,16H,1,4,8H2,2-3,5H3
InChI_3D	1S/C19H20O6/c1-9(2)17(21)24-14-8-19(5)15(20)7-12(25-19)10(3)6-13-16(14)11(4)18(22)23-13/h6-7,13-14,16H,1,4,8H2,2-3,5H3/b10-6-/t13-,14-,16+,19-/m1/s1
AuxInfo	1/0/N:9,18,17,8,19,2,1,12,10,3,5,4,13,15,6,14,11,7,16,20,22,21,24,25,23/rA:45cCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHH/rB:;w2;d1s3;;s1;s5;d5;;d9;s10;;s2;s5s13;s12s14;s6s12;s3;s10;s16;d6;d7;d11;s4s16;s7s13;s11s15;s1;s2;s8;s8;s9;s9;s12;s12;s13;s14;s15;s17;s17;s17;s18;s18;s18;s19;s19;s19;/rC:-8.2946,.9159,0;-4.0705,2.1755,0;-5.8768,2.1847,0;-6.5794,1.4731,0;-1.0545,-1.4667,0;-8.3036,-.8904,0;;-.7408,-2.4162,0;-4.2642,-4.079,0;-3.3969,-4.5769,0;-2.5321,-4.0747,0;-5.8586,-2.2035,0;-2.7841,.8892,0;-2.7752,-.9169,0;-4.0523,-2.2035,0;-6.5976,-1.4553,0;-6.2601,3.1083,0;-3.3944,-5.5769,0;-7.5208,-2.942,0;-9.1157,-1.4739,0;1,.005,0;-1.6649,-4.5726,0;-5.5192,-.0015,0;-1.0691,1.4558,0;-2.5346,-3.0748,0;-8.6984,1.2108,0;-3.878,2.637,0;-1.0735,-2.7894,0;-.2512,-2.5178,0;-4.6966,-4.3301,0;-4.2654,-3.579,0;-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;-2.8944,-5.5756,0;-3.8944,-5.5781,0;-3.3932,-6.0769,0;-7.096,-3.2058,0;-7.9455,-2.6782,0;-7.7845,-3.3668,0;
Duplicates	ChEBI3302
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/ChEBI3302.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/ChEBI3302.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/ChEBI3302.sdf