CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI18193_t0 (6883)

Formula C₂₉H₃₆O₁₀

MW 544.6

InChIKey YWLXLRUDGLRYDR-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 75

Number_Heavy_Atoms 39

Number_Rings 5

Number_Bonds 79

Rotat_Bonds 9

Unbranched_Chain 1

Chiral_Centers 9

ONatoms 10

HB_Donor 4

HB_Acceptor 7

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 8

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 10

Lipinski_Violations 1

XLogP3 0

XLogP 0.06

logP 1.0818

PSA 159.82

MR 136.512

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -365.19842

PM7_Total_Energy_ev -6999.45558

PM7_Electronic_Energy_ev -78701.66514

PM7_Dipole_Debye 7.52048

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.508

PM7_LUMO_Energy_ev -0.56

PM7_COSMO_Area_square_ang 431.3

PM7_COSMO_Volue_cubic_ang 633.52

PM7_Electron_Affinity_ev 0.56

PM7_Ionization_Energy_ev 9.508

PM7_Energy_Gap_ev 8.948

PM7_Global_Hardness_ev 4.474

PM7_Global_Softness_ev 0.22351363433169424

PM7_Chemical_Potential_ev -5.034

PM7_Electronigativity_ev 5.034

PM7_Back_Donation_Energy_ev -1.1185

PM7_Electrophilicity_ev 2.83204693786321

OPENEYE_Name [(1~{S},2~{S},3~{R},4~{S},7~{R},9~{S},10~{S},12~{R},15~{S})-4-acetoxy-1,9,12,15-tetrahydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.0^{3,10}.0^{4,7}]heptadec-13-en-2-yl] benzoate

SMILES c1ccc(cc1)C(=O)OC2C3C(C(=O)C(C4=C(C(CC2(C4(C)C)O)O)C)O)(C(CC5C3(CO5)OC(=O)C)O)C

Canonical_SMILES CC(=O)O[C@@]12CO[C@@H]1C[C@@H]([C@@]1([C@@H]2[C@H](OC(=O)c2ccccc2)[C@]2(O)C[C@H](O)C(=C(C2(C)C)[C@H](C1=O)O)C)C)O

InChI 1/C29H36O10/c1-14-17(31)12-29(36)24(38-25(35)16-9-7-6-8-10-16)22-27(5,23(34)21(33)20(14)26(29,3)4)18(32)11-19-28(22,13-37-19)39-15(2)30/h6-10,17-19,21-22,24,31-33,36H,11-13H2,1-5H3

InChI_3D 1S/C29H36O10/c1-14-17(31)12-29(36)24(38-25(35)16-9-7-6-8-10-16)22-27(5,23(34)21(33)20(14)26(29,3)4)18(32)11-19-28(22,13-37-19)39-15(2)30/h6-10,17-19,21-22,24,31-33,36H,11-13H2,1-5H3/t17-,18-,19+,21+,22-,24-,27+,28-,29+/m0/s1

AuxInfo 1/0/N:25,26,27,28,29,1,2,3,4,5,13,12,14,8,11,6,16,19,18,7,15,17,9,20,10,21,22,24,23,32,35,36,34,30,31,37,33,38,39/E:(3,4)(7,8)(9,10)/rA:75cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;d7;;s6;;;;;s7s9;s8s12;;s13;s13;s17;s7;s9s17s19;s12s20s21;s14s17s18;s8;s11;s21;s21;s22;d9;d10;d11;s14s18;s15;s16;s19;s23;s10s20;s11s24;s1;s2;s3;s4;s5;s12;s12;s13;s13;s14;s14;s15;s16;s17;s18;s19;s20;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;s34;s35;s36;s37;/rC:6.8851,-3.3706,0;6.8856,-2.3706,0;6.0216,-3.8752,0;6.0139,-1.87,0;5.1499,-3.3746,0;5.1417,-2.3695,0;.8733,1.523,0;0,1.0119,0;2.7189,2.3918,0;3.6241,-1.498,0;6.737,.4631,0;.8733,-.5008,0;5.2184,1.7248,0;4.843,-.6632,0;1.6457,2.3918,0;;3.4702,.7206,0;5.2143,.7157,0;4.3444,2.2307,0;2.7546,0,0;1.7466,1.0119,0;3.4665,1.7276,0;1.7466,0,0;4.3392,.212,0;-.8675,1.5093,0;7.7026,.203,0;2.3516,2.654,0;2.7311,.8363,0;4.3326,1.2278,0;3.0742,3.3266,0;2.7592,-2,0;6.4794,1.4293,0;5.7182,-.1594,0;2.0655,4.0907,0;-.5953,-1.6456,0;5.4717,3.5692,0;2.1971,-1.691,0;3.6218,-.498,0;6.029,-.2431,0;7.3187,-3.6196,0;7.3184,-2.1202,0;6.0235,-4.3752,0;6.0143,-1.37,0;4.7182,-3.6269,0;1.1943,-.8841,0;.5523,-.8841,0;5.3904,2.1943,0;5.7105,1.6365,0;5.0924,-1.0965,0;4.4097,-.9126,0;1.2032,2.6247,0;-.4925,.0863,0;3.5349,.2248,0;5.6976,.8438,0;4.024,2.6145,0;2.6258,-.4831,0;-1.1162,1.0756,0;-1.3012,1.7581,0;-.6188,1.9431,0;7.8326,.6858,0;7.5726,-.2798,0;8.1854,.0729,0;1.8824,2.8269,0;2.8208,2.4811,0;2.5245,3.1232,0;2.8189,1.3285,0;2.6433,.3441,0;3.2233,.7485,0;4.5825,1.6609,0;4.0827,.7947,0;4.7657,.9779,0;1.7051,4.4373,0;-1.0876,-1.7334,0;5.3015,4.0394,0;1.843,-2.0441,0;

Duplicates ChEBI18193_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018000-0000018249/ChEBI18193_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018000-0000018249/ChEBI18193_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018000-0000018249/ChEBI18193_t0.sdf

Formula	C₂₉H₃₆O₁₀
MW	544.6
InChIKey	YWLXLRUDGLRYDR-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	75
Number_Heavy_Atoms	39
Number_Rings	5
Number_Bonds	79
Rotat_Bonds	9
Unbranched_Chain	1
Chiral_Centers	9
ONatoms	10
HB_Donor	4
HB_Acceptor	7
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	8
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	10
Lipinski_Violations	1
XLogP3	0
XLogP	0.06
logP	1.0818
PSA	159.82
MR	136.512
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-365.19842
PM7_Total_Energy_ev	-6999.45558
PM7_Electronic_Energy_ev	-78701.66514
PM7_Dipole_Debye	7.52048
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.508
PM7_LUMO_Energy_ev	-0.56
PM7_COSMO_Area_square_ang	431.3
PM7_COSMO_Volue_cubic_ang	633.52
PM7_Electron_Affinity_ev	0.56
PM7_Ionization_Energy_ev	9.508
PM7_Energy_Gap_ev	8.948
PM7_Global_Hardness_ev	4.474
PM7_Global_Softness_ev	0.22351363433169424
PM7_Chemical_Potential_ev	-5.034
PM7_Electronigativity_ev	5.034
PM7_Back_Donation_Energy_ev	-1.1185
PM7_Electrophilicity_ev	2.83204693786321
OPENEYE_Name	[(1~{S},2~{S},3~{R},4~{S},7~{R},9~{S},10~{S},12~{R},15~{S})-4-acetoxy-1,9,12,15-tetrahydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.0^{3,10}.0^{4,7}]heptadec-13-en-2-yl] benzoate
SMILES	c1ccc(cc1)C(=O)OC2C3C(C(=O)C(C4=C(C(CC2(C4(C)C)O)O)C)O)(C(CC5C3(CO5)OC(=O)C)O)C
Canonical_SMILES	CC(=O)O[C@@]12CO[C@@H]1C[C@@H]([C@@]1([C@@H]2[C@H](OC(=O)c2ccccc2)[C@]2(O)C[C@H](O)C(=C(C2(C)C)[C@H](C1=O)O)C)C)O
InChI	1/C29H36O10/c1-14-17(31)12-29(36)24(38-25(35)16-9-7-6-8-10-16)22-27(5,23(34)21(33)20(14)26(29,3)4)18(32)11-19-28(22,13-37-19)39-15(2)30/h6-10,17-19,21-22,24,31-33,36H,11-13H2,1-5H3
InChI_3D	1S/C29H36O10/c1-14-17(31)12-29(36)24(38-25(35)16-9-7-6-8-10-16)22-27(5,23(34)21(33)20(14)26(29,3)4)18(32)11-19-28(22,13-37-19)39-15(2)30/h6-10,17-19,21-22,24,31-33,36H,11-13H2,1-5H3/t17-,18-,19+,21+,22-,24-,27+,28-,29+/m0/s1
AuxInfo	1/0/N:25,26,27,28,29,1,2,3,4,5,13,12,14,8,11,6,16,19,18,7,15,17,9,20,10,21,22,24,23,32,35,36,34,30,31,37,33,38,39/E:(3,4)(7,8)(9,10)/rA:75cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;d7;;s6;;;;;s7s9;s8s12;;s13;s13;s17;s7;s9s17s19;s12s20s21;s14s17s18;s8;s11;s21;s21;s22;d9;d10;d11;s14s18;s15;s16;s19;s23;s10s20;s11s24;s1;s2;s3;s4;s5;s12;s12;s13;s13;s14;s14;s15;s16;s17;s18;s19;s20;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;s34;s35;s36;s37;/rC:6.8851,-3.3706,0;6.8856,-2.3706,0;6.0216,-3.8752,0;6.0139,-1.87,0;5.1499,-3.3746,0;5.1417,-2.3695,0;.8733,1.523,0;0,1.0119,0;2.7189,2.3918,0;3.6241,-1.498,0;6.737,.4631,0;.8733,-.5008,0;5.2184,1.7248,0;4.843,-.6632,0;1.6457,2.3918,0;;3.4702,.7206,0;5.2143,.7157,0;4.3444,2.2307,0;2.7546,0,0;1.7466,1.0119,0;3.4665,1.7276,0;1.7466,0,0;4.3392,.212,0;-.8675,1.5093,0;7.7026,.203,0;2.3516,2.654,0;2.7311,.8363,0;4.3326,1.2278,0;3.0742,3.3266,0;2.7592,-2,0;6.4794,1.4293,0;5.7182,-.1594,0;2.0655,4.0907,0;-.5953,-1.6456,0;5.4717,3.5692,0;2.1971,-1.691,0;3.6218,-.498,0;6.029,-.2431,0;7.3187,-3.6196,0;7.3184,-2.1202,0;6.0235,-4.3752,0;6.0143,-1.37,0;4.7182,-3.6269,0;1.1943,-.8841,0;.5523,-.8841,0;5.3904,2.1943,0;5.7105,1.6365,0;5.0924,-1.0965,0;4.4097,-.9126,0;1.2032,2.6247,0;-.4925,.0863,0;3.5349,.2248,0;5.6976,.8438,0;4.024,2.6145,0;2.6258,-.4831,0;-1.1162,1.0756,0;-1.3012,1.7581,0;-.6188,1.9431,0;7.8326,.6858,0;7.5726,-.2798,0;8.1854,.0729,0;1.8824,2.8269,0;2.8208,2.4811,0;2.5245,3.1232,0;2.8189,1.3285,0;2.6433,.3441,0;3.2233,.7485,0;4.5825,1.6609,0;4.0827,.7947,0;4.7657,.9779,0;1.7051,4.4373,0;-1.0876,-1.7334,0;5.3015,4.0394,0;1.843,-2.0441,0;
Duplicates	ChEBI18193_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018000-0000018249/ChEBI18193_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018000-0000018249/ChEBI18193_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018000-0000018249/ChEBI18193_t0.sdf