CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI2811 (840)

Formula C₁₇H₂₀O₆

MW 320.34

InChIKey XRCCPOSHMKZPFI-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 43

Number_Heavy_Atoms 23

Number_Rings 4

Number_Bonds 46

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 6

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 -0.04

logP 0.8859

PSA 85.36

MR 79.3218

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -192.43128

PM7_Total_Energy_ev -4128.28237

PM7_Electronic_Energy_ev -31828.37169

PM7_Dipole_Debye 5.91078

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.571

PM7_LUMO_Energy_ev -0.327

PM7_COSMO_Area_square_ang 318.05

PM7_COSMO_Volue_cubic_ang 377.97

PM7_Electron_Affinity_ev 0.327

PM7_Ionization_Energy_ev 10.571

PM7_Energy_Gap_ev 10.244

PM7_Global_Hardness_ev 5.122

PM7_Global_Softness_ev 0.1952362358453729

PM7_Chemical_Potential_ev -5.449

PM7_Electronigativity_ev 5.449

PM7_Back_Donation_Energy_ev -1.2805

PM7_Electrophilicity_ev 2.898438207731355

OPENEYE_Name [(3~{a}~{S},5~{S},5~{a}~{R},7~{S},8~{a}~{S},9~{a}~{R})-8~{a}-hydroxy-1,8-dimethylene-2-oxo-spiro[4,5~{a},6,7,9,9~{a}-hexahydro-3~{a}~{H}-azuleno[6,5-b]furan-5,2'-oxirane]-7-yl] acetate

SMILES C1(=C)C(=O)OC2C1CC3(C(=C)C(CC3C4(C2)CO4)OC(=O)C)O

Canonical_SMILES CC(=O)O[C@H]1C[C@@H]2[C@@](C1=C)(O)C[C@H]1[C@H](C[C@]32CO3)OC(=O)C1=C

InChI 1/C17H20O6/c1-8-11-5-17(20)9(2)12(22-10(3)18)4-14(17)16(7-21-16)6-13(11)23-15(8)19/h11-14,20H,1-2,4-7H2,3H3

InChI_3D 1S/C17H20O6/c1-8-11-5-17(20)9(2)12(22-10(3)18)4-14(17)16(7-21-16)6-13(11)23-15(8)19/h11-14,20H,1-2,4-7H2,3H3/t11-,12+,13+,14+,16-,17-/m1/s1

AuxInfo 1/0/N:4,5,17,8,7,9,10,1,3,6,11,12,14,13,2,16,15,19,18,22,21,23,20/rA:43cCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHH/rB:s1;;d1;d3;;;;;;s1s7;s3s8;s8;s9s11;s3s7s13;s9s10s13;s6;d2;d6;s2s14;s10s16;s15;s6s12;s4;s4;s5;s5;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s13;s14;s17;s17;s17;s22;/rC:;-.309,-.9511,0;3.0207,1.8048,0;-.5878,.809,0;2.5869,2.7058,0;4.9804,3.0573,0;1.5509,.8346,0;4.1389,.6353,0;2.2453,-1.3024,0;4.1019,-.8493,0;1,0,0;4.0047,1.6263,0;3.2379,.2014,0;1.309,-.9511,0;2.5469,.9242,0;3.1037,-.7895,0;5.0551,4.0545,0;-1.2601,-1.2601,0;5.8066,2.494,0;.5,-1.5388,0;3.551,-1.6839,0;3.5378,1.0584,0;4.0794,2.6235,0;-1.085,.7568,0;-.3844,1.2658,0;2.8685,3.1189,0;2.0883,2.7431,0;1.0828,1.0103,0;1.618,1.33,0;4.6246,.7538,0;4.3076,.1646,0;2.5908,-1.6638,0;1.9698,-1.7197,0;4.218,-.363,0;4.5607,-1.0481,0;1.4955,-.0671,0;4.5044,1.6412,0;2.7624,.0469,0;.8335,-.7965,0;5.5537,4.0172,0;4.5565,4.0919,0;5.0925,4.5531,0;3.7274,1.5211,0;

Duplicates ChEBI2811

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/ChEBI2811.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/ChEBI2811.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/ChEBI2811.sdf

Formula	C₁₇H₂₀O₆
MW	320.34
InChIKey	XRCCPOSHMKZPFI-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	43
Number_Heavy_Atoms	23
Number_Rings	4
Number_Bonds	46
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	6
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	-0.04
logP	0.8859
PSA	85.36
MR	79.3218
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-192.43128
PM7_Total_Energy_ev	-4128.28237
PM7_Electronic_Energy_ev	-31828.37169
PM7_Dipole_Debye	5.91078
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.571
PM7_LUMO_Energy_ev	-0.327
PM7_COSMO_Area_square_ang	318.05
PM7_COSMO_Volue_cubic_ang	377.97
PM7_Electron_Affinity_ev	0.327
PM7_Ionization_Energy_ev	10.571
PM7_Energy_Gap_ev	10.244
PM7_Global_Hardness_ev	5.122
PM7_Global_Softness_ev	0.1952362358453729
PM7_Chemical_Potential_ev	-5.449
PM7_Electronigativity_ev	5.449
PM7_Back_Donation_Energy_ev	-1.2805
PM7_Electrophilicity_ev	2.898438207731355
OPENEYE_Name	[(3~{a}~{S},5~{S},5~{a}~{R},7~{S},8~{a}~{S},9~{a}~{R})-8~{a}-hydroxy-1,8-dimethylene-2-oxo-spiro[4,5~{a},6,7,9,9~{a}-hexahydro-3~{a}~{H}-azuleno[6,5-b]furan-5,2'-oxirane]-7-yl] acetate
SMILES	C1(=C)C(=O)OC2C1CC3(C(=C)C(CC3C4(C2)CO4)OC(=O)C)O
Canonical_SMILES	CC(=O)O[C@H]1C[C@@H]2[C@@](C1=C)(O)C[C@H]1[C@H](C[C@]32CO3)OC(=O)C1=C
InChI	1/C17H20O6/c1-8-11-5-17(20)9(2)12(22-10(3)18)4-14(17)16(7-21-16)6-13(11)23-15(8)19/h11-14,20H,1-2,4-7H2,3H3
InChI_3D	1S/C17H20O6/c1-8-11-5-17(20)9(2)12(22-10(3)18)4-14(17)16(7-21-16)6-13(11)23-15(8)19/h11-14,20H,1-2,4-7H2,3H3/t11-,12+,13+,14+,16-,17-/m1/s1
AuxInfo	1/0/N:4,5,17,8,7,9,10,1,3,6,11,12,14,13,2,16,15,19,18,22,21,23,20/rA:43cCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHH/rB:s1;;d1;d3;;;;;;s1s7;s3s8;s8;s9s11;s3s7s13;s9s10s13;s6;d2;d6;s2s14;s10s16;s15;s6s12;s4;s4;s5;s5;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s13;s14;s17;s17;s17;s22;/rC:;-.309,-.9511,0;3.0207,1.8048,0;-.5878,.809,0;2.5869,2.7058,0;4.9804,3.0573,0;1.5509,.8346,0;4.1389,.6353,0;2.2453,-1.3024,0;4.1019,-.8493,0;1,0,0;4.0047,1.6263,0;3.2379,.2014,0;1.309,-.9511,0;2.5469,.9242,0;3.1037,-.7895,0;5.0551,4.0545,0;-1.2601,-1.2601,0;5.8066,2.494,0;.5,-1.5388,0;3.551,-1.6839,0;3.5378,1.0584,0;4.0794,2.6235,0;-1.085,.7568,0;-.3844,1.2658,0;2.8685,3.1189,0;2.0883,2.7431,0;1.0828,1.0103,0;1.618,1.33,0;4.6246,.7538,0;4.3076,.1646,0;2.5908,-1.6638,0;1.9698,-1.7197,0;4.218,-.363,0;4.5607,-1.0481,0;1.4955,-.0671,0;4.5044,1.6412,0;2.7624,.0469,0;.8335,-.7965,0;5.5537,4.0172,0;4.5565,4.0919,0;5.0925,4.5531,0;3.7274,1.5211,0;
Duplicates	ChEBI2811
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/ChEBI2811.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/ChEBI2811.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/ChEBI2811.sdf