CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI7783 (3472)

Formula C₁₉H₂₆O₇

MW 366.41

InChIKey RHVYFOFKEZHFKR-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 52

Number_Heavy_Atoms 26

Number_Rings 3

Number_Bonds 54

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 6

ONatoms 7

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 0.91

logP 1.2305

PSA 102.29

MR 92.2116

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -284.56215

PM7_Total_Energy_ev -4751.81196

PM7_Electronic_Energy_ev -40600.25346

PM7_Dipole_Debye 5.45808

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.183

PM7_LUMO_Energy_ev -0.213

PM7_COSMO_Area_square_ang 350.26

PM7_COSMO_Volue_cubic_ang 439.77

PM7_Electron_Affinity_ev 0.213

PM7_Ionization_Energy_ev 10.183

PM7_Energy_Gap_ev 9.97

PM7_Global_Hardness_ev 4.985

PM7_Global_Softness_ev 0.20060180541624875

PM7_Chemical_Potential_ev -5.198

PM7_Electronigativity_ev 5.198

PM7_Back_Donation_Energy_ev -1.24625

PM7_Electrophilicity_ev 2.710050551654965

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

SMILES C1=C(C2(CC(C(O2)(CC(C3C1OC(=O)C3=C)OC(=O)C(C)C)C)O)O)C

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

InChI 1/C19H26O7/c1-9(2)16(21)25-13-7-18(5)14(20)8-19(23,26-18)10(3)6-12-15(13)11(4)17(22)24-12/h6,9,12-15,20,23H,4,7-8H2,1-3,5H3

InChI_3D 1S/C19H26O7/c1-9(2)16(21)25-13-7-18(5)14(20)8-19(23,26-18)10(3)6-12-15(13)11(4)17(22)24-12/h6,9,12-15,20,23H,4,7-8H2,1-3,5H3/b10-6-/t12-,13-,14+,15+,18-,19-/m1/s1

AuxInfo 1/0/N:17,18,15,5,16,1,8,7,19,2,3,9,12,11,10,6,4,14,13,24,21,20,25,22,26,23/E:(1,2)/rA:52cCCCCCCCCCCCCCCCCCCCOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;s3;d3;;;;s1;s3s9;s7;s8s10;s2s7;s8s11;s2;s14;;;s6s17s18;d4;d6;s4s9;s13s14;s11;s13;s6s12;s1;s5;s5;s7;s7;s8;s8;s9;s10;s11;s12;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s24;s25;/rC:-4.0705,2.1755,0;-5.8768,2.1847,0;-1.0545,-1.4667,0;;-.7408,-2.4162,0;-3.1826,-3.7014,0;-8.2946,.9159,0;-5.8586,-2.2035,0;-2.7841,.8892,0;-2.7752,-.9169,0;-8.3036,-.8904,0;-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;-9.2976,-.7807,0;-7.4985,2.9623,0;-3.185,-2.7014,0;-3.878,2.637,0;-1.0735,-2.7894,0;-.2512,-2.5178,0;-8.792,.8653,0;-8.3977,1.4051,0;-5.7302,-2.6867,0;-6.2926,-2.4517,0;-2.6686,1.3757,0;-2.6564,-1.4026,0;-8.4102,-1.3789,0;-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;-9.4986,-.3229,0;-7.9983,2.9477,0;

Duplicates ChEBI7783

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/ChEBI7783.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/ChEBI7783.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/ChEBI7783.sdf

Formula	C₁₉H₂₆O₇
MW	366.41
InChIKey	RHVYFOFKEZHFKR-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	52
Number_Heavy_Atoms	26
Number_Rings	3
Number_Bonds	54
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	6
ONatoms	7
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	0.91
logP	1.2305
PSA	102.29
MR	92.2116
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-284.56215
PM7_Total_Energy_ev	-4751.81196
PM7_Electronic_Energy_ev	-40600.25346
PM7_Dipole_Debye	5.45808
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.183
PM7_LUMO_Energy_ev	-0.213
PM7_COSMO_Area_square_ang	350.26
PM7_COSMO_Volue_cubic_ang	439.77
PM7_Electron_Affinity_ev	0.213
PM7_Ionization_Energy_ev	10.183
PM7_Energy_Gap_ev	9.97
PM7_Global_Hardness_ev	4.985
PM7_Global_Softness_ev	0.20060180541624875
PM7_Chemical_Potential_ev	-5.198
PM7_Electronigativity_ev	5.198
PM7_Back_Donation_Energy_ev	-1.24625
PM7_Electrophilicity_ev	2.710050551654965
OPENEYE_Name	[(1~{R},2~{Z},4~{R},8~{R},9~{R},11~{R},12~{S})-1,12-dihydroxy-2,11-dimethyl-7-methylene-6-oxo-5,14-dioxatricyclo[9.2.1.0^{4,8}]tetradec-2-en-9-yl] 2-methylpropanoate
SMILES	C1=C(C2(CC(C(O2)(CC(C3C1OC(=O)C3=C)OC(=O)C(C)C)C)O)O)C
Canonical_SMILES	O=C(C(C)C)O[C@@H]1C[C@@]2(C)O[C@](C[C@@H]2O)(/C(=C[C@@H]2[C@@H]1C(=C)C(=O)O2)/C)O
InChI	1/C19H26O7/c1-9(2)16(21)25-13-7-18(5)14(20)8-19(23,26-18)10(3)6-12-15(13)11(4)17(22)24-12/h6,9,12-15,20,23H,4,7-8H2,1-3,5H3
InChI_3D	1S/C19H26O7/c1-9(2)16(21)25-13-7-18(5)14(20)8-19(23,26-18)10(3)6-12-15(13)11(4)17(22)24-12/h6,9,12-15,20,23H,4,7-8H2,1-3,5H3/b10-6-/t12-,13-,14+,15+,18-,19-/m1/s1
AuxInfo	1/0/N:17,18,15,5,16,1,8,7,19,2,3,9,12,11,10,6,4,14,13,24,21,20,25,22,26,23/E:(1,2)/rA:52cCCCCCCCCCCCCCCCCCCCOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;s3;d3;;;;s1;s3s9;s7;s8s10;s2s7;s8s11;s2;s14;;;s6s17s18;d4;d6;s4s9;s13s14;s11;s13;s6s12;s1;s5;s5;s7;s7;s8;s8;s9;s10;s11;s12;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s24;s25;/rC:-4.0705,2.1755,0;-5.8768,2.1847,0;-1.0545,-1.4667,0;;-.7408,-2.4162,0;-3.1826,-3.7014,0;-8.2946,.9159,0;-5.8586,-2.2035,0;-2.7841,.8892,0;-2.7752,-.9169,0;-8.3036,-.8904,0;-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;-9.2976,-.7807,0;-7.4985,2.9623,0;-3.185,-2.7014,0;-3.878,2.637,0;-1.0735,-2.7894,0;-.2512,-2.5178,0;-8.792,.8653,0;-8.3977,1.4051,0;-5.7302,-2.6867,0;-6.2926,-2.4517,0;-2.6686,1.3757,0;-2.6564,-1.4026,0;-8.4102,-1.3789,0;-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;-9.4986,-.3229,0;-7.9983,2.9477,0;
Duplicates	ChEBI7783
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/ChEBI7783.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/ChEBI7783.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/ChEBI7783.sdf