CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI18193_t1 (6884)

Formula C₂₉H₃₆O₁₀

MW 544.6

InChIKey XGVBNFXVLFKPCO-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 8

Unbranched_Chain 1

Chiral_Centers 10

ONatoms 10

HB_Donor 3

HB_Acceptor 7

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 8

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 10

Lipinski_Violations 1

XLogP3 0

XLogP 0.93

logP 1.2258

PSA 156.66

MR 136.024

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -372.77042

PM7_Total_Energy_ev -6999.78796

PM7_Electronic_Energy_ev -78822.66702

PM7_Dipole_Debye 7.22451

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.634

PM7_LUMO_Energy_ev -0.781

PM7_COSMO_Area_square_ang 429.12

PM7_COSMO_Volue_cubic_ang 627.68

PM7_Electron_Affinity_ev 0.781

PM7_Ionization_Energy_ev 9.634

PM7_Energy_Gap_ev 8.853

PM7_Global_Hardness_ev 4.4265

PM7_Global_Softness_ev 0.22591212018524795

PM7_Chemical_Potential_ev -5.2075

PM7_Electronigativity_ev 5.2075

PM7_Back_Donation_Energy_ev -1.106625

PM7_Electrophilicity_ev 3.063148791370157

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

SMILES c1ccc(cc1)C(=O)OC2C3C(C(=O)C(=O)C4C(C(CC2(C4(C)C)O)O)C)(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@@H]([C@@H](C2(C)C)C(=O)C1=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/h6-10,14,17-20,22,24,31-32,36H,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/h6-10,14,17-20,22,24,31-32,36H,11-13H2,1-5H3/t14-,17-,18-,19+,20+,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;;s7;;s6;;;;;s7s9;s8s12;;s13;s13;s17;s7;s9s17s19;s12s20s21;s14s17s18;s8;s11;s21;s21;s22;d9;d10;d11;s14s18;d15;s16;s19;s23;s10s20;s11s24;s1;s2;s3;s4;s5;s7;s8;s12;s12;s13;s13;s14;s14;s16;s17;s18;s19;s20;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;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;-1.7228,.7046,0;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;1.2361,3.3041,0;-.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;.5563,1.9096,0;-.1729,1.4811,0;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;-.4925,.0863,0;3.5349,.2248,0;5.6976,.8438,0;4.024,2.6145,0;2.6258,-.4831,0;-1.635,.2124,0;-1.8106,1.1969,0;-2.215,.6168,0;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;-1.0876,-1.7334,0;5.3015,4.0394,0;1.843,-2.0441,0;

Duplicates ChEBI18193_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018000-0000018249/ChEBI18193_t1.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018000-0000018249/ChEBI18193_t1.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018000-0000018249/ChEBI18193_t1.sdf

Formula	C₂₉H₃₆O₁₀
MW	544.6
InChIKey	XGVBNFXVLFKPCO-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	8
Unbranched_Chain	1
Chiral_Centers	10
ONatoms	10
HB_Donor	3
HB_Acceptor	7
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	8
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	10
Lipinski_Violations	1
XLogP3	0
XLogP	0.93
logP	1.2258
PSA	156.66
MR	136.024
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-372.77042
PM7_Total_Energy_ev	-6999.78796
PM7_Electronic_Energy_ev	-78822.66702
PM7_Dipole_Debye	7.22451
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.634
PM7_LUMO_Energy_ev	-0.781
PM7_COSMO_Area_square_ang	429.12
PM7_COSMO_Volue_cubic_ang	627.68
PM7_Electron_Affinity_ev	0.781
PM7_Ionization_Energy_ev	9.634
PM7_Energy_Gap_ev	8.853
PM7_Global_Hardness_ev	4.4265
PM7_Global_Softness_ev	0.22591212018524795
PM7_Chemical_Potential_ev	-5.2075
PM7_Electronigativity_ev	5.2075
PM7_Back_Donation_Energy_ev	-1.106625
PM7_Electrophilicity_ev	3.063148791370157
OPENEYE_Name	[(1~{S},2~{S},3~{R},4~{S},7~{R},9~{S},10~{S},13~{S},14~{R},15~{S})-4-acetoxy-1,9,15-trihydroxy-10,14,17,17-tetramethyl-11,12-dioxo-6-oxatetracyclo[11.3.1.0^{3,10}.0^{4,7}]heptadecan-2-yl] benzoate
SMILES	c1ccc(cc1)C(=O)OC2C3C(C(=O)C(=O)C4C(C(CC2(C4(C)C)O)O)C)(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@@H]([C@@H](C2(C)C)C(=O)C1=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/h6-10,14,17-20,22,24,31-32,36H,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/h6-10,14,17-20,22,24,31-32,36H,11-13H2,1-5H3/t14-,17-,18-,19+,20+,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;;s7;;s6;;;;;s7s9;s8s12;;s13;s13;s17;s7;s9s17s19;s12s20s21;s14s17s18;s8;s11;s21;s21;s22;d9;d10;d11;s14s18;d15;s16;s19;s23;s10s20;s11s24;s1;s2;s3;s4;s5;s7;s8;s12;s12;s13;s13;s14;s14;s16;s17;s18;s19;s20;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;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;-1.7228,.7046,0;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;1.2361,3.3041,0;-.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;.5563,1.9096,0;-.1729,1.4811,0;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;-.4925,.0863,0;3.5349,.2248,0;5.6976,.8438,0;4.024,2.6145,0;2.6258,-.4831,0;-1.635,.2124,0;-1.8106,1.1969,0;-2.215,.6168,0;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;-1.0876,-1.7334,0;5.3015,4.0394,0;1.843,-2.0441,0;
Duplicates	ChEBI18193_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018000-0000018249/ChEBI18193_t1.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018000-0000018249/ChEBI18193_t1.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018000-0000018249/ChEBI18193_t1.sdf