CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI2882 (881)

Formula C₂₆H₃₀O₁₅

MW 582.51

InChIKey PNJMLKLECQXAHQ-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 71

Number_Heavy_Atoms 41

Number_Rings 4

Number_Bonds 74

Rotat_Bonds 14

Unbranched_Chain 2

Chiral_Centers 9

ONatoms 15

HB_Donor 0

HB_Acceptor 6

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 8

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 15

Lipinski_Violations 2

XLogP3 0

XLogP -0.43

logP -0.0128

PSA 185.49

MR 128.657

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -595.33759

PM7_Total_Energy_ev -8028.08163

PM7_Electronic_Energy_ev -79995.18263

PM7_Dipole_Debye 5.29325

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.054

PM7_LUMO_Energy_ev -0.201

PM7_COSMO_Area_square_ang 508.88

PM7_COSMO_Volue_cubic_ang 660.77

PM7_Electron_Affinity_ev 0.201

PM7_Ionization_Energy_ev 10.054

PM7_Energy_Gap_ev 9.853

PM7_Global_Hardness_ev 4.9265

PM7_Global_Softness_ev 0.20298386278290875

PM7_Chemical_Potential_ev -5.1275

PM7_Electronigativity_ev 5.1275

PM7_Back_Donation_Energy_ev -1.231625

PM7_Electrophilicity_ev 2.6683503755201463

OPENEYE_Name [(2~{R},3~{R},4~{S},5~{R},6~{S})-3,4,5-triacetoxy-6-[[(4~{S},7~{S},8~{S},11~{S})-6-(acetoxymethyl)-2-oxo-3,9-dioxatricyclo[5.3.1.0^{4,11}]undeca-1(10),5-dien-8-yl]oxy]tetrahydropyran-2-yl]methyl acetate

SMILES C1=C(C2C3C1OC(=O)C3=COC2OC4C(C(C(C(O4)COC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C)COC(=O)C

Canonical_SMILES CC(=O)OCC1=C[C@H]2[C@H]3[C@@H]1[C@@H](OC=C3C(=O)O2)O[C@@H]1O[C@H](COC(=O)C)[C@H]([C@@H]([C@H]1OC(=O)C)OC(=O)C)OC(=O)C

InChI 1/C26H30O15/c1-10(27)33-7-15-6-17-20-16(24(32)39-17)8-35-25(19(15)20)41-26-23(38-14(5)31)22(37-13(4)30)21(36-12(3)29)18(40-26)9-34-11(2)28/h6,8,17-23,25-26H,7,9H2,1-5H3

InChI_3D 1S/C26H30O15/c1-10(27)33-7-15-6-17-20-16(24(32)39-17)8-35-25(19(15)20)41-26-23(38-14(5)31)22(37-13(4)30)21(36-12(3)29)18(40-26)9-34-11(2)28/h6,8,17-23,25-26H,7,9H2,1-5H3/t17-,18+,19+,20-,21+,22-,23+,25-,26-/m0/s1

AuxInfo 1/0/N:23,24,21,20,22,1,25,2,26,9,10,7,6,8,4,3,11,17,13,12,15,14,16,5,18,19,31,32,29,28,30,27,39,40,33,37,36,38,34,35,41/rA:71cCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;s3;;;;;;s1;s3s11;s4s12;;s14;s14;s15;s13;s16;s6;s7;s8;s9;s10;s4;s17;d5;d6;d7;d8;d9;d10;s2s18;s5s11;s17s19;s6s14;s7s15;s8s16;s9s25;s10s26;s18s19;s1;s2;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s26;s26;/rC:.9004,3.2208,0;-1.001,.5909,0;-.996,1.592,0;1.4925,2.4137,0;-1.5887,2.3988,0;4.1565,-4.0939,0;1.1316,-5.5726,0;4.3971,-.7305,0;3.9886,3.291,0;-2.276,-4.4823,0;-.0505,2.9072,0;-.0459,1.9061,0;.9076,1.6011,0;2.0384,-2.9422,0;1.063,-3.1627,0;2.3407,-1.9889,0;.3829,-2.4225,0;.9002,.6011,0;1.6606,-1.2487,0;3.5479,-4.8874,0;1.5173,-6.4953,0;4.78,-1.6543,0;3.4846,4.1548,0;-2.6616,-3.5596,0;2.4925,2.4182,0;-.6779,-3.8143,0;-2.5887,2.3936,0;5.1479,-4.2241,0;.1398,-5.4453,0;5.0056,.063,0;4.9885,3.2955,0;-2.8821,-5.2776,0;;-1.0042,3.2119,0;.6783,-1.4617,0;3.7735,-3.1701,0;1.7378,-4.7774,0;3.4056,-.6003,0;3.4925,2.4227,0;-1.2841,-4.6096,0;1.2804,-.3238,0;1.0528,3.697,0;-1.4358,.3441,0;-.0528,3.4072,0;-.0435,1.4061,0;1.3829,1.4459,0;2.0613,-3.4417,0;.6419,-3.4323,0;2.784,-2.2201,0;-.0618,-2.1939,0;1.3911,.6962,0;2.0825,-.9803,0;3.1512,-4.5831,0;3.2437,-5.2842,0;3.9447,-5.1917,0;1.9786,-6.3025,0;1.0559,-6.6881,0;1.7101,-6.9566,0;4.3182,-1.8457,0;4.9715,-2.1161,0;5.2419,-1.4628,0;3.0528,3.9028,0;3.9165,4.4067,0;3.2327,4.5867,0;-3.1229,-3.7525,0;-2.2003,-3.3668,0;-2.8545,-3.0983,0;2.4902,2.9182,0;2.4948,1.9182,0;-1.0756,-3.5112,0;-.2802,-4.1174,0;

Duplicates ChEBI2882

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/ChEBI2882.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/ChEBI2882.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/ChEBI2882.sdf

Formula	C₂₆H₃₀O₁₅
MW	582.51
InChIKey	PNJMLKLECQXAHQ-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	71
Number_Heavy_Atoms	41
Number_Rings	4
Number_Bonds	74
Rotat_Bonds	14
Unbranched_Chain	2
Chiral_Centers	9
ONatoms	15
HB_Donor	0
HB_Acceptor	6
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	8
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	15
Lipinski_Violations	2
XLogP3	0
XLogP	-0.43
logP	-0.0128
PSA	185.49
MR	128.657
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-595.33759
PM7_Total_Energy_ev	-8028.08163
PM7_Electronic_Energy_ev	-79995.18263
PM7_Dipole_Debye	5.29325
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.054
PM7_LUMO_Energy_ev	-0.201
PM7_COSMO_Area_square_ang	508.88
PM7_COSMO_Volue_cubic_ang	660.77
PM7_Electron_Affinity_ev	0.201
PM7_Ionization_Energy_ev	10.054
PM7_Energy_Gap_ev	9.853
PM7_Global_Hardness_ev	4.9265
PM7_Global_Softness_ev	0.20298386278290875
PM7_Chemical_Potential_ev	-5.1275
PM7_Electronigativity_ev	5.1275
PM7_Back_Donation_Energy_ev	-1.231625
PM7_Electrophilicity_ev	2.6683503755201463
OPENEYE_Name	[(2~{R},3~{R},4~{S},5~{R},6~{S})-3,4,5-triacetoxy-6-[[(4~{S},7~{S},8~{S},11~{S})-6-(acetoxymethyl)-2-oxo-3,9-dioxatricyclo[5.3.1.0^{4,11}]undeca-1(10),5-dien-8-yl]oxy]tetrahydropyran-2-yl]methyl acetate
SMILES	C1=C(C2C3C1OC(=O)C3=COC2OC4C(C(C(C(O4)COC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C)COC(=O)C
Canonical_SMILES	CC(=O)OCC1=C[C@H]2[C@H]3[C@@H]1[C@@H](OC=C3C(=O)O2)O[C@@H]1O[C@H](COC(=O)C)[C@H]([C@@H]([C@H]1OC(=O)C)OC(=O)C)OC(=O)C
InChI	1/C26H30O15/c1-10(27)33-7-15-6-17-20-16(24(32)39-17)8-35-25(19(15)20)41-26-23(38-14(5)31)22(37-13(4)30)21(36-12(3)29)18(40-26)9-34-11(2)28/h6,8,17-23,25-26H,7,9H2,1-5H3
InChI_3D	1S/C26H30O15/c1-10(27)33-7-15-6-17-20-16(24(32)39-17)8-35-25(19(15)20)41-26-23(38-14(5)31)22(37-13(4)30)21(36-12(3)29)18(40-26)9-34-11(2)28/h6,8,17-23,25-26H,7,9H2,1-5H3/t17-,18+,19+,20-,21+,22-,23+,25-,26-/m0/s1
AuxInfo	1/0/N:23,24,21,20,22,1,25,2,26,9,10,7,6,8,4,3,11,17,13,12,15,14,16,5,18,19,31,32,29,28,30,27,39,40,33,37,36,38,34,35,41/rA:71cCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;s3;;;;;;s1;s3s11;s4s12;;s14;s14;s15;s13;s16;s6;s7;s8;s9;s10;s4;s17;d5;d6;d7;d8;d9;d10;s2s18;s5s11;s17s19;s6s14;s7s15;s8s16;s9s25;s10s26;s18s19;s1;s2;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s26;s26;/rC:.9004,3.2208,0;-1.001,.5909,0;-.996,1.592,0;1.4925,2.4137,0;-1.5887,2.3988,0;4.1565,-4.0939,0;1.1316,-5.5726,0;4.3971,-.7305,0;3.9886,3.291,0;-2.276,-4.4823,0;-.0505,2.9072,0;-.0459,1.9061,0;.9076,1.6011,0;2.0384,-2.9422,0;1.063,-3.1627,0;2.3407,-1.9889,0;.3829,-2.4225,0;.9002,.6011,0;1.6606,-1.2487,0;3.5479,-4.8874,0;1.5173,-6.4953,0;4.78,-1.6543,0;3.4846,4.1548,0;-2.6616,-3.5596,0;2.4925,2.4182,0;-.6779,-3.8143,0;-2.5887,2.3936,0;5.1479,-4.2241,0;.1398,-5.4453,0;5.0056,.063,0;4.9885,3.2955,0;-2.8821,-5.2776,0;;-1.0042,3.2119,0;.6783,-1.4617,0;3.7735,-3.1701,0;1.7378,-4.7774,0;3.4056,-.6003,0;3.4925,2.4227,0;-1.2841,-4.6096,0;1.2804,-.3238,0;1.0528,3.697,0;-1.4358,.3441,0;-.0528,3.4072,0;-.0435,1.4061,0;1.3829,1.4459,0;2.0613,-3.4417,0;.6419,-3.4323,0;2.784,-2.2201,0;-.0618,-2.1939,0;1.3911,.6962,0;2.0825,-.9803,0;3.1512,-4.5831,0;3.2437,-5.2842,0;3.9447,-5.1917,0;1.9786,-6.3025,0;1.0559,-6.6881,0;1.7101,-6.9566,0;4.3182,-1.8457,0;4.9715,-2.1161,0;5.2419,-1.4628,0;3.0528,3.9028,0;3.9165,4.4067,0;3.2327,4.5867,0;-3.1229,-3.7525,0;-2.2003,-3.3668,0;-2.8545,-3.0983,0;2.4902,2.9182,0;2.4948,1.9182,0;-1.0756,-3.5112,0;-.2802,-4.1174,0;
Duplicates	ChEBI2882
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/ChEBI2882.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/ChEBI2882.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/ChEBI2882.sdf