CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI18073 (6809)

Formula C₃₀H₂₆O₁₀

MW 546.53

InChIKey HNUPXDLGAHSVEQ-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 66

Number_Heavy_Atoms 40

Number_Rings 9

Number_Bonds 74

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 8

ONatoms 10

HB_Donor 4

HB_Acceptor 6

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 8

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 10

Lipinski_Violations 1

XLogP3 0

XLogP 1.37

logP 3.9692

PSA 151.98

MR 138.273

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -378.46945

PM7_Total_Energy_ev -6989.88765

PM7_Electronic_Energy_ev -71706.59666

PM7_Dipole_Debye 3.35896

PM7_Point_Group C2

PM7_HOMO_Energy_ev -8.744

PM7_LUMO_Energy_ev -2.295

PM7_COSMO_Area_square_ang 440.01

PM7_COSMO_Volue_cubic_ang 557.92

PM7_Electron_Affinity_ev 2.295

PM7_Ionization_Energy_ev 8.744

PM7_Energy_Gap_ev 6.449

PM7_Global_Hardness_ev 3.2245

PM7_Global_Softness_ev 0.31012560086835167

PM7_Chemical_Potential_ev -5.5195

PM7_Electronigativity_ev 5.5195

PM7_Back_Donation_Energy_ev -0.806125

PM7_Electrophilicity_ev 4.723969646456815

OPENEYE_Name (7~{R},9~{R},10~{S},12~{S},18~{R},20~{R},21~{S},23~{S})-12,16,23,30-tetrahydroxy-7,9,18,20-tetramethyl-8,11,19,22-tetraoxanonacyclo[15.11.1.1^{6,26}.0^{2,15}.0^{3,12}.0^{4,27}.0^{5,10}.0^{21,29}.0^{23,28}]triaconta-1(28),2,4(27),5,15,17(29),26(30)-heptaene-14,25-dione

SMILES c12c3c4c5c6c1C7(CC(=O)c2c(c8c3C(C(OC8C)C)OC4(CC(=O)c5c(c9c6C(O7)C(OC9C)C)O)O)O)O

Canonical_SMILES C[C@H]1O[C@H](C)c2c3[C@@H]1O[C@@]1(O)CC(=O)c4c5c1c3c1c(c2O)C(=O)C[C@]2(c1c5c1c(c4O)[C@@H](C)O[C@@H]([C@H]1O2)C)O

InChI 1/C30H26O10/c1-7-13-21-19-17-15(25(13)33)11(31)5-30(36)24(17)20-18-16(26(34)14-8(2)38-10(4)28(40-30)22(14)20)12(32)6-29(35,23(18)19)39-27(21)9(3)37-7/h7-10,27-28,33-36H,5-6H2,1-4H3

InChI_3D 1S/C30H26O10/c1-7-13-21-19-17-15(25(13)33)11(31)5-30(36)24(17)20-18-16(26(34)14-8(2)38-10(4)28(40-30)22(14)20)12(32)6-29(35,23(18)19)39-27(21)9(3)37-7/h7-10,27-28,33-36H,5-6H2,1-4H3/t7-,8-,9-,10-,27-,28-,29+,30+/m1/s1

AuxInfo 1/0/N:27,28,30,29,17,18,21,22,24,23,15,16,11,12,5,6,1,2,3,4,9,10,8,7,13,14,20,19,26,25,31,32,37,38,40,39,36,35,34,33/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)(25,26)(27,28)(29,30)(31,32)(33,34)(35,36)(37,38)(39,40)/rA:66cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1;s2;s1d4;d2s3;s3;s4;d9;d10;d5s11;d6s12;s5;s6;s15;s16;s10;s9;s11;s12;s19;s20;s7s17;s8s18;s21;s22;s23;s24;d15;d16;s19s25;s20s26;s22s23;s21s24;s13;s14;s25;s26;s17;s17;s18;s18;s19;s20;s21;s22;s23;s24;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s30;s37;s38;s39;s40;/rC:4.3925,1.5469,0;2.639,2.5349,0;4.3879,2.562,0;2.6501,1.5301,0;5.2772,1.0441,0;1.7537,3.0263,0;3.5271,1.0367,0;3.507,3.0533,0;5.2537,3.0766,0;1.7845,1.0157,0;6.1436,2.5753,0;.9038,1.507,0;6.1524,1.5589,0;.8895,2.5231,0;5.2883,.0209,0;1.737,4.0465,0;4.4064,-.4947,0;2.6105,4.5657,0;1.7603,.005,0;5.2442,4.0892,0;7.02,3.0954,0;.0013,1.019,0;.8804,-.5086,0;6.1122,4.6152,0;3.5207,.0102,0;3.4953,4.0698,0;8.7397,3.4195,0;-.9852,.8554,0;-.2426,-1.8508,0;7.2136,5.9751,0;6.1584,-.472,0;.8638,4.5339,0;2.6413,-.5011,0;4.364,4.5851,0;;7.0081,4.1163,0;7.0226,1.0662,0;.0191,3.0154,0;3.5282,-1.7398,0;3.4738,5.8197,0;4.7299,-.876,0;4.0871,-.8795,0;2.2843,4.9446,0;2.927,4.9528,0;2.196,.2503,0;4.8137,3.8349,0;7.1966,2.6276,0;-.1607,1.492,0;1.203,-.8906,0;5.7835,4.9919,0;8.6471,3.9109,0;8.8323,2.9282,0;9.2311,3.5122,0;-.9034,.3621,0;-1.067,1.3486,0;-1.4785,.7735,0;.1409,-2.1716,0;-.6261,-1.5299,0;-.5634,-2.2342,0;6.825,6.2898,0;7.6021,5.6605,0;7.5283,6.3637,0;7.4535,1.3198,0;-.4117,2.7616,0;3.0962,-1.9916,0;3.9037,6.075,0;

Duplicates ChEBI18073

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018000-0000018249/ChEBI18073.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018000-0000018249/ChEBI18073.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018000-0000018249/ChEBI18073.sdf

Formula	C₃₀H₂₆O₁₀
MW	546.53
InChIKey	HNUPXDLGAHSVEQ-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	66
Number_Heavy_Atoms	40
Number_Rings	9
Number_Bonds	74
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	8
ONatoms	10
HB_Donor	4
HB_Acceptor	6
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	8
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	10
Lipinski_Violations	1
XLogP3	0
XLogP	1.37
logP	3.9692
PSA	151.98
MR	138.273
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-378.46945
PM7_Total_Energy_ev	-6989.88765
PM7_Electronic_Energy_ev	-71706.59666
PM7_Dipole_Debye	3.35896
PM7_Point_Group	C2
PM7_HOMO_Energy_ev	-8.744
PM7_LUMO_Energy_ev	-2.295
PM7_COSMO_Area_square_ang	440.01
PM7_COSMO_Volue_cubic_ang	557.92
PM7_Electron_Affinity_ev	2.295
PM7_Ionization_Energy_ev	8.744
PM7_Energy_Gap_ev	6.449
PM7_Global_Hardness_ev	3.2245
PM7_Global_Softness_ev	0.31012560086835167
PM7_Chemical_Potential_ev	-5.5195
PM7_Electronigativity_ev	5.5195
PM7_Back_Donation_Energy_ev	-0.806125
PM7_Electrophilicity_ev	4.723969646456815
OPENEYE_Name	(7~{R},9~{R},10~{S},12~{S},18~{R},20~{R},21~{S},23~{S})-12,16,23,30-tetrahydroxy-7,9,18,20-tetramethyl-8,11,19,22-tetraoxanonacyclo[15.11.1.1^{6,26}.0^{2,15}.0^{3,12}.0^{4,27}.0^{5,10}.0^{21,29}.0^{23,28}]triaconta-1(28),2,4(27),5,15,17(29),26(30)-heptaene-14,25-dione
SMILES	c12c3c4c5c6c1C7(CC(=O)c2c(c8c3C(C(OC8C)C)OC4(CC(=O)c5c(c9c6C(O7)C(OC9C)C)O)O)O)O
Canonical_SMILES	C[C@H]1O[C@H](C)c2c3[C@@H]1O[C@@]1(O)CC(=O)c4c5c1c3c1c(c2O)C(=O)C[C@]2(c1c5c1c(c4O)[C@@H](C)O[C@@H]([C@H]1O2)C)O
InChI	1/C30H26O10/c1-7-13-21-19-17-15(25(13)33)11(31)5-30(36)24(17)20-18-16(26(34)14-8(2)38-10(4)28(40-30)22(14)20)12(32)6-29(35,23(18)19)39-27(21)9(3)37-7/h7-10,27-28,33-36H,5-6H2,1-4H3
InChI_3D	1S/C30H26O10/c1-7-13-21-19-17-15(25(13)33)11(31)5-30(36)24(17)20-18-16(26(34)14-8(2)38-10(4)28(40-30)22(14)20)12(32)6-29(35,23(18)19)39-27(21)9(3)37-7/h7-10,27-28,33-36H,5-6H2,1-4H3/t7-,8-,9-,10-,27-,28-,29+,30+/m1/s1
AuxInfo	1/0/N:27,28,30,29,17,18,21,22,24,23,15,16,11,12,5,6,1,2,3,4,9,10,8,7,13,14,20,19,26,25,31,32,37,38,40,39,36,35,34,33/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)(25,26)(27,28)(29,30)(31,32)(33,34)(35,36)(37,38)(39,40)/rA:66cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1;s2;s1d4;d2s3;s3;s4;d9;d10;d5s11;d6s12;s5;s6;s15;s16;s10;s9;s11;s12;s19;s20;s7s17;s8s18;s21;s22;s23;s24;d15;d16;s19s25;s20s26;s22s23;s21s24;s13;s14;s25;s26;s17;s17;s18;s18;s19;s20;s21;s22;s23;s24;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s30;s37;s38;s39;s40;/rC:4.3925,1.5469,0;2.639,2.5349,0;4.3879,2.562,0;2.6501,1.5301,0;5.2772,1.0441,0;1.7537,3.0263,0;3.5271,1.0367,0;3.507,3.0533,0;5.2537,3.0766,0;1.7845,1.0157,0;6.1436,2.5753,0;.9038,1.507,0;6.1524,1.5589,0;.8895,2.5231,0;5.2883,.0209,0;1.737,4.0465,0;4.4064,-.4947,0;2.6105,4.5657,0;1.7603,.005,0;5.2442,4.0892,0;7.02,3.0954,0;.0013,1.019,0;.8804,-.5086,0;6.1122,4.6152,0;3.5207,.0102,0;3.4953,4.0698,0;8.7397,3.4195,0;-.9852,.8554,0;-.2426,-1.8508,0;7.2136,5.9751,0;6.1584,-.472,0;.8638,4.5339,0;2.6413,-.5011,0;4.364,4.5851,0;;7.0081,4.1163,0;7.0226,1.0662,0;.0191,3.0154,0;3.5282,-1.7398,0;3.4738,5.8197,0;4.7299,-.876,0;4.0871,-.8795,0;2.2843,4.9446,0;2.927,4.9528,0;2.196,.2503,0;4.8137,3.8349,0;7.1966,2.6276,0;-.1607,1.492,0;1.203,-.8906,0;5.7835,4.9919,0;8.6471,3.9109,0;8.8323,2.9282,0;9.2311,3.5122,0;-.9034,.3621,0;-1.067,1.3486,0;-1.4785,.7735,0;.1409,-2.1716,0;-.6261,-1.5299,0;-.5634,-2.2342,0;6.825,6.2898,0;7.6021,5.6605,0;7.5283,6.3637,0;7.4535,1.3198,0;-.4117,2.7616,0;3.0962,-1.9916,0;3.9037,6.075,0;
Duplicates	ChEBI18073
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018000-0000018249/ChEBI18073.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018000-0000018249/ChEBI18073.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018000-0000018249/ChEBI18073.sdf