CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI32281 (10201)

Formula C₄₃H₅₈O₁₈

MW 862.92

InChIKey YYDWXWUQQJUOKE-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 119

Number_Heavy_Atoms 61

Number_Rings 8

Number_Bonds 126

Rotat_Bonds 15

Unbranched_Chain 1

Chiral_Centers 18

ONatoms 18

HB_Donor 8

HB_Acceptor 11

OpenEye_HB_Donors 8

OpenEye_HB_Acceptors 17

Lipinski_HB_Donors 8

Lipinski_HB_Acceptors 18

Lipinski_Violations 3

XLogP3 0

XLogP -0.58

logP 0.6816

PSA 277.66

MR 208.414

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -758.16207

PM7_Total_Energy_ev -11380.54652

PM7_Electronic_Energy_ev -138820.1068

PM7_Dipole_Debye 2.80986

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.778

PM7_LUMO_Energy_ev -2.233

PM7_COSMO_Area_square_ang 754.17

PM7_COSMO_Volue_cubic_ang 984.19

PM7_Electron_Affinity_ev 2.233

PM7_Ionization_Energy_ev 9.778

PM7_Energy_Gap_ev 7.545

PM7_Global_Hardness_ev 3.7725

PM7_Global_Softness_ev 0.26507620941020543

PM7_Chemical_Potential_ev -6.0055

PM7_Electronigativity_ev 6.0055

PM7_Back_Donation_Energy_ev -0.943125

PM7_Electrophilicity_ev 4.780123293571902

OPENEYE_Name (3~{R},4~{a}~{S},6~{R},12~{b}~{S})-9-[(2~{R},4~{R},5~{R},6~{R})-4-[(2~{S},5~{S},6~{S})-5-[(2~{S},4~{R},5~{S},6~{R})-4,5-dihydroxy-6-methyl-tetrahydropyran-2-yl]oxy-6-methyl-tetrahydropyran-2-yl]oxy-5-hydroxy-6-methyl-tetrahydropyran-2-yl]-3,4~{a},6,8-tetrahydroxy-12~{b}-[(2~{S},5~{S},6~{S})-5-hydroxy-6-methyl-tetrahydropyran-2-yl]oxy-3-methyl-2,4,5,6-tetrahydrobenzo[a]anthracene-1,7,12-trione

SMILES c1cc(c(c2c1C(=O)C3=C(C2=O)C(CC4(C3(C(=O)CC(C4)(C)O)OC5CCC(C(O5)C)O)O)O)O)C6CC(C(C(O6)C)O)OC7CCC(C(O7)C)OC8CC(C(C(O8)C)O)O

Canonical_SMILES O[C@@H]1[C@@H](C)O[C@H](C[C@H]1O[C@H]1CC[C@@H]([C@@H](O1)C)O[C@H]1C[C@@H](O)[C@@H]([C@H](O1)C)O)c1ccc2c(c1O)C(=O)C1=C(C2=O)[C@@]2(O[C@H]3CC[C@@H]([C@@H](O3)C)O)C(=O)C[C@](C[C@]2(C[C@H]1O)O)(C)O

InChI 1/C43H58O18/c1-17-23(44)8-10-31(56-17)61-43-29(47)15-41(5,53)16-42(43,54)14-25(46)34-35(43)39(51)22-7-6-21(38(50)33(22)40(34)52)27-13-28(37(49)20(4)55-27)60-30-11-9-26(18(2)57-30)59-32-12-24(45)36(48)19(3)58-32/h6-7,17-20,23-28,30-32,36-37,44-46,48-50,53-54H,8-16H2,1-5H3

InChI_3D 1S/C43H58O18/c1-17-23(44)8-10-31(56-17)61-43-29(47)15-41(5,53)16-42(43,54)14-25(46)34-35(43)39(51)22-7-6-21(38(50)33(22)40(34)52)27-13-28(37(49)20(4)55-27)60-30-11-9-26(18(2)57-30)59-32-12-24(45)36(48)19(3)58-32/h6-7,17-20,23-28,30-32,36-37,44-46,48-50,53-54H,8-16H2,1-5H3/t17-,18-,19+,20+,23-,24+,25+,26-,27+,28+,30-,31-,32-,36+,37+,41-,42-,43-/m0/s1

AuxInfo 1/0/N:39,40,42,41,43,2,1,13,14,15,16,19,17,18,12,20,29,30,32,31,5,3,23,26,22,24,21,25,11,33,34,35,4,10,9,28,27,6,7,8,38,37,36,53,54,52,46,56,55,51,44,45,58,57,47,48,49,50,59,60,61/rA:119cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;d3;s2;s4d5;s3;s4;s7;s8d9;;s11;;;s13;s14;;;;;s5s17;s10s18;s13;s14;s17;s19;s25;s26;s23;s24;s27;s28;s16;s15;s19;s9s11;s18s20s36;s12s20;s29;s30;s31;s32;s38;d7;d8;d11;s21s31;s29s34;s30s33;s32s35;s6;s22;s23;s26;s27;s28;s37;s38;s24s35;s25s33;s34s36;s1;s2;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;s23;s24;s25;s26;s27;s28;s29;s30;s31;s32;s33;s34;s35;s39;s39;s39;s40;s40;s40;s41;s41;s41;s42;s42;s42;s43;s43;s43;s51;s52;s53;s54;s55;s56;s57;s58;/rC:-.9042,3.2561,0;-.5679,4.2073,0;-1.8982,3.0836,0;-2.5459,3.857,0;-1.2189,4.978,0;-2.2063,4.7976,0;-2.2387,2.1367,0;-3.5342,3.6837,0;-3.2348,1.9642,0;-3.8806,2.7359,0;-2.9245,.2456,0;-3.2782,-.7068,0;;6.0346,6.5479,0;-.8675,.4975,0;5.1671,7.0455,0;-.0094,5.4191,0;-5.2144,1.6199,0;7.606,4.1833,0;-4.9231,-.0976,0;-.8814,5.9192,0;-4.8666,2.5635,0;.8675,.4975,0;6.0432,5.5479,0;.8538,5.924,0;8.4749,3.6883,0;.8539,6.924,0;8.4865,2.6883,0;.8675,1.5027,0;5.1756,5.0403,0;-.018,7.4242,0;7.6203,2.1782,0;4.2995,6.5379,0;-.8675,1.5027,0;6.7398,3.6732,0;-3.5748,1.0198,0;-4.574,.8483,0;-4.2773,-.8785,0;1.2132,2.441,0;4.5402,4.2681,0;-.6599,8.191,0;6.9872,1.4041,0;-3.6875,-2.5261,0;-1.5956,1.371,0;-4.1761,4.4505,0;-1.9392,.4162,0;-.8901,6.9244,0;0,2.0104,0;4.2993,5.5328,0;6.7426,2.668,0;-2.8525,5.5608,0;-6.589,2.8728,0;2.5912,.7997,0;10.2011,3.401,0;1.4495,8.5695,0;9.1008,1.0497,0;-3.9347,.0794,0;-5.7983,-1.744,0;6.3915,4.6105,0;2.5766,6.2309,0;-2.5903,1.1954,0;-.5816,2.8742,0;-.0761,4.2972,0;-2.7863,-.7965,0;-3.2808,-1.2068,0;.321,-.3833,0;-.321,-.3833,0;6.5276,6.4644,0;6.2034,7.0186,0;-1.0376,.0273,0;-1.36,.5838,0;5.4871,7.4297,0;4.8439,7.427,0;.3137,5.0375,0;-.3294,5.0348,0;-5.5376,1.2384,0;-5.6462,1.8718,0;7.9248,4.5685,0;7.2816,4.5638,0;-5.2468,-.4786,0;-5.3547,.1547,0;-1.3743,6.0028,0;-4.8654,3.0635,0;1.0376,.0273,0;6.535,5.6385,0;1.0265,5.4548,0;8.6423,4.1594,0;1.3464,6.8376,0;8.9779,2.7803,0;1.3597,1.4149,0;5.4999,4.6598,0;.3031,7.8075,0;7.9458,1.7986,0;4.1267,7.0071,0;-1.0404,1.9719,0;6.2478,3.584,0;1.6824,2.2682,0;.744,2.6139,0;1.3861,2.9102,0;4.1541,4.5858,0;4.2226,3.882,0;4.9263,3.9505,0;-1.0433,7.87,0;-.2765,8.5119,0;-.9808,8.5744,0;6.6002,1.7206,0;7.3743,1.0876,0;6.6707,1.0171,0;-4.1583,-2.6946,0;-3.2168,-2.3576,0;-3.519,-2.9968,0;-3.3445,5.4718,0;-6.7585,3.3432,0;2.9122,.4164,0;10.5188,3.7871,0;1.9417,8.6572,0;9.594,.9676,0;-3.4419,.164,0;-5.8014,-2.244,0;

Duplicates ChEBI32281

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032250-0000032499/ChEBI32281.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032250-0000032499/ChEBI32281.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032250-0000032499/ChEBI32281.sdf

Formula	C₄₃H₅₈O₁₈
MW	862.92
InChIKey	YYDWXWUQQJUOKE-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	119
Number_Heavy_Atoms	61
Number_Rings	8
Number_Bonds	126
Rotat_Bonds	15
Unbranched_Chain	1
Chiral_Centers	18
ONatoms	18
HB_Donor	8
HB_Acceptor	11
OpenEye_HB_Donors	8
OpenEye_HB_Acceptors	17
Lipinski_HB_Donors	8
Lipinski_HB_Acceptors	18
Lipinski_Violations	3
XLogP3	0
XLogP	-0.58
logP	0.6816
PSA	277.66
MR	208.414
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-758.16207
PM7_Total_Energy_ev	-11380.54652
PM7_Electronic_Energy_ev	-138820.1068
PM7_Dipole_Debye	2.80986
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.778
PM7_LUMO_Energy_ev	-2.233
PM7_COSMO_Area_square_ang	754.17
PM7_COSMO_Volue_cubic_ang	984.19
PM7_Electron_Affinity_ev	2.233
PM7_Ionization_Energy_ev	9.778
PM7_Energy_Gap_ev	7.545
PM7_Global_Hardness_ev	3.7725
PM7_Global_Softness_ev	0.26507620941020543
PM7_Chemical_Potential_ev	-6.0055
PM7_Electronigativity_ev	6.0055
PM7_Back_Donation_Energy_ev	-0.943125
PM7_Electrophilicity_ev	4.780123293571902
OPENEYE_Name	(3~{R},4~{a}~{S},6~{R},12~{b}~{S})-9-[(2~{R},4~{R},5~{R},6~{R})-4-[(2~{S},5~{S},6~{S})-5-[(2~{S},4~{R},5~{S},6~{R})-4,5-dihydroxy-6-methyl-tetrahydropyran-2-yl]oxy-6-methyl-tetrahydropyran-2-yl]oxy-5-hydroxy-6-methyl-tetrahydropyran-2-yl]-3,4~{a},6,8-tetrahydroxy-12~{b}-[(2~{S},5~{S},6~{S})-5-hydroxy-6-methyl-tetrahydropyran-2-yl]oxy-3-methyl-2,4,5,6-tetrahydrobenzo[a]anthracene-1,7,12-trione
SMILES	c1cc(c(c2c1C(=O)C3=C(C2=O)C(CC4(C3(C(=O)CC(C4)(C)O)OC5CCC(C(O5)C)O)O)O)O)C6CC(C(C(O6)C)O)OC7CCC(C(O7)C)OC8CC(C(C(O8)C)O)O
Canonical_SMILES	O[C@@H]1[C@@H](C)O[C@H](C[C@H]1O[C@H]1CC[C@@H]([C@@H](O1)C)O[C@H]1C[C@@H](O)[C@@H]([C@H](O1)C)O)c1ccc2c(c1O)C(=O)C1=C(C2=O)[C@@]2(O[C@H]3CC[C@@H]([C@@H](O3)C)O)C(=O)C[C@](C[C@]2(C[C@H]1O)O)(C)O
InChI	1/C43H58O18/c1-17-23(44)8-10-31(56-17)61-43-29(47)15-41(5,53)16-42(43,54)14-25(46)34-35(43)39(51)22-7-6-21(38(50)33(22)40(34)52)27-13-28(37(49)20(4)55-27)60-30-11-9-26(18(2)57-30)59-32-12-24(45)36(48)19(3)58-32/h6-7,17-20,23-28,30-32,36-37,44-46,48-50,53-54H,8-16H2,1-5H3
InChI_3D	1S/C43H58O18/c1-17-23(44)8-10-31(56-17)61-43-29(47)15-41(5,53)16-42(43,54)14-25(46)34-35(43)39(51)22-7-6-21(38(50)33(22)40(34)52)27-13-28(37(49)20(4)55-27)60-30-11-9-26(18(2)57-30)59-32-12-24(45)36(48)19(3)58-32/h6-7,17-20,23-28,30-32,36-37,44-46,48-50,53-54H,8-16H2,1-5H3/t17-,18-,19+,20+,23-,24+,25+,26-,27+,28+,30-,31-,32-,36+,37+,41-,42-,43-/m0/s1
AuxInfo	1/0/N:39,40,42,41,43,2,1,13,14,15,16,19,17,18,12,20,29,30,32,31,5,3,23,26,22,24,21,25,11,33,34,35,4,10,9,28,27,6,7,8,38,37,36,53,54,52,46,56,55,51,44,45,58,57,47,48,49,50,59,60,61/rA:119cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;d3;s2;s4d5;s3;s4;s7;s8d9;;s11;;;s13;s14;;;;;s5s17;s10s18;s13;s14;s17;s19;s25;s26;s23;s24;s27;s28;s16;s15;s19;s9s11;s18s20s36;s12s20;s29;s30;s31;s32;s38;d7;d8;d11;s21s31;s29s34;s30s33;s32s35;s6;s22;s23;s26;s27;s28;s37;s38;s24s35;s25s33;s34s36;s1;s2;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;s23;s24;s25;s26;s27;s28;s29;s30;s31;s32;s33;s34;s35;s39;s39;s39;s40;s40;s40;s41;s41;s41;s42;s42;s42;s43;s43;s43;s51;s52;s53;s54;s55;s56;s57;s58;/rC:-.9042,3.2561,0;-.5679,4.2073,0;-1.8982,3.0836,0;-2.5459,3.857,0;-1.2189,4.978,0;-2.2063,4.7976,0;-2.2387,2.1367,0;-3.5342,3.6837,0;-3.2348,1.9642,0;-3.8806,2.7359,0;-2.9245,.2456,0;-3.2782,-.7068,0;;6.0346,6.5479,0;-.8675,.4975,0;5.1671,7.0455,0;-.0094,5.4191,0;-5.2144,1.6199,0;7.606,4.1833,0;-4.9231,-.0976,0;-.8814,5.9192,0;-4.8666,2.5635,0;.8675,.4975,0;6.0432,5.5479,0;.8538,5.924,0;8.4749,3.6883,0;.8539,6.924,0;8.4865,2.6883,0;.8675,1.5027,0;5.1756,5.0403,0;-.018,7.4242,0;7.6203,2.1782,0;4.2995,6.5379,0;-.8675,1.5027,0;6.7398,3.6732,0;-3.5748,1.0198,0;-4.574,.8483,0;-4.2773,-.8785,0;1.2132,2.441,0;4.5402,4.2681,0;-.6599,8.191,0;6.9872,1.4041,0;-3.6875,-2.5261,0;-1.5956,1.371,0;-4.1761,4.4505,0;-1.9392,.4162,0;-.8901,6.9244,0;0,2.0104,0;4.2993,5.5328,0;6.7426,2.668,0;-2.8525,5.5608,0;-6.589,2.8728,0;2.5912,.7997,0;10.2011,3.401,0;1.4495,8.5695,0;9.1008,1.0497,0;-3.9347,.0794,0;-5.7983,-1.744,0;6.3915,4.6105,0;2.5766,6.2309,0;-2.5903,1.1954,0;-.5816,2.8742,0;-.0761,4.2972,0;-2.7863,-.7965,0;-3.2808,-1.2068,0;.321,-.3833,0;-.321,-.3833,0;6.5276,6.4644,0;6.2034,7.0186,0;-1.0376,.0273,0;-1.36,.5838,0;5.4871,7.4297,0;4.8439,7.427,0;.3137,5.0375,0;-.3294,5.0348,0;-5.5376,1.2384,0;-5.6462,1.8718,0;7.9248,4.5685,0;7.2816,4.5638,0;-5.2468,-.4786,0;-5.3547,.1547,0;-1.3743,6.0028,0;-4.8654,3.0635,0;1.0376,.0273,0;6.535,5.6385,0;1.0265,5.4548,0;8.6423,4.1594,0;1.3464,6.8376,0;8.9779,2.7803,0;1.3597,1.4149,0;5.4999,4.6598,0;.3031,7.8075,0;7.9458,1.7986,0;4.1267,7.0071,0;-1.0404,1.9719,0;6.2478,3.584,0;1.6824,2.2682,0;.744,2.6139,0;1.3861,2.9102,0;4.1541,4.5858,0;4.2226,3.882,0;4.9263,3.9505,0;-1.0433,7.87,0;-.2765,8.5119,0;-.9808,8.5744,0;6.6002,1.7206,0;7.3743,1.0876,0;6.6707,1.0171,0;-4.1583,-2.6946,0;-3.2168,-2.3576,0;-3.519,-2.9968,0;-3.3445,5.4718,0;-6.7585,3.3432,0;2.9122,.4164,0;10.5188,3.7871,0;1.9417,8.6572,0;9.594,.9676,0;-3.4419,.164,0;-5.8014,-2.244,0;
Duplicates	ChEBI32281
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032250-0000032499/ChEBI32281.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032250-0000032499/ChEBI32281.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032250-0000032499/ChEBI32281.sdf