CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI185439_s0 (100068)

Formula C₄₈H₅₄O₁₂S

MW 855.01

InChIKey XPYADBDKBIWOKM-HMRFDABBNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 115

Number_Heavy_Atoms 61

Number_Rings 6

Number_Bonds 120

Rotat_Bonds 15

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 12

HB_Donor 1

HB_Acceptor 5

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 12

Lipinski_Violations 3

XLogP3 0

XLogP 10.08

logP 11.6746

PSA 169.32

MR 240.998

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -354.08955

PM7_Total_Energy_ev -10340.92882

PM7_Electronic_Energy_ev -146855.14007

PM7_Dipole_Debye 8.64376

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.579

PM7_LUMO_Energy_ev -0.949

PM7_COSMO_Area_square_ang 666.21

PM7_COSMO_Volue_cubic_ang 1053.43

PM7_Electron_Affinity_ev 0.949

PM7_Ionization_Energy_ev 8.579

PM7_Energy_Gap_ev 7.63

PM7_Global_Hardness_ev 3.815

PM7_Global_Softness_ev 0.2621231979030144

PM7_Chemical_Potential_ev -4.764

PM7_Electronigativity_ev 4.764

PM7_Back_Donation_Energy_ev -0.95375

PM7_Electrophilicity_ev 2.974534207077326

OPENEYE_Name [(2~{S})-2-[10-(1,1-dimethylallyl)-5-[7-(1,1-dimethylallyl)-5-(1,1-dimethylallyloxy)-2,2-dimethyl-8-oxo-pyrano[3,2-g]chromen-10-yl]oxy-2,2-dimethyl-8-oxo-pyrano[3,2-g]chromen-7-yl]-2-methyl-but-3-enyl] hydrogen sulfate

SMILES c12c(c(c3c(c1Oc4c5c(c(c6c4OC(C=C6)(C)C)OC(C=C)(C)C)cc(c(=O)o5)C(C=C)(C)C)C=CC(O3)(C)C)C(C=C)(C)C)oc(=O)c(c2)C(C=C)(C)COS(=O)(=O)O

Canonical_SMILES C=CC(Oc1c2C=CC(Oc2c(c2c1cc(c(=O)o2)C(C=C)(C)C)Oc1c2C=CC(Oc2c(c2c1cc(c(=O)o2)[C@@](COS(=O)(=O)O)(C=C)C)C(C=C)(C)C)(C)C)(C)C)(C)C

InChI 1/C48H54O12S/c1-16-43(5,6)31-24-30-35(58-45(9,10)18-3)28-21-23-47(13,14)60-39(28)40(38(30)57-41(31)49)55-34-27-20-22-46(11,12)59-37(27)33(44(7,8)17-2)36-29(34)25-32(42(50)56-36)48(15,19-4)26-54-61(51,52)53/h16-25H,1-4,26H2,5-15H3,(H,51,52,53)/f/h51H

InChI_3D 1S/C48H54O12S/c1-16-43(5,6)31-24-30-35(58-45(9,10)18-3)28-21-23-47(13,14)60-39(28)40(38(30)57-41(31)49)55-34-27-20-22-46(11,12)59-37(27)33(44(7,8)17-2)36-29(34)25-32(42(50)56-36)48(15,19-4)26-54-61(51,52)53/h16-25H,1-4,26H2,5-15H3,(H,51,52,53)/t48-/m1/s1

AuxInfo 1/1/N:24,23,26,25,39,40,37,38,42,43,33,34,35,36,41,28,27,30,29,13,14,17,18,16,15,44,2,4,1,3,20,19,5,10,11,6,7,8,9,12,22,21,46,45,48,31,32,47,50,49,51,52,57,60,58,53,54,59,55,56,61/E:(5,6)(7,8)(9,10)(11,12)(13,14)(51,52,53)/F:24,23,26,25,39,40,37,38,42,43,33,34,35,36,41,28,27,30,29,13,14,17,18,16,15,44,2,4,1,3,20,19,5,10,11,6,7,8,9,12,22,21,46,45,48,31,32,47,50,49,57,51,52,60,58,53,54,59,55,56,61/E:(5,6)(7,8)(9,10)(11,12)(13,14)(52,53)/CRV:61.6/rA:115cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;d1s5;s2d5;d3;s4;s1d2;s3d4;s8d9;s2;s4;s1;s3;d13;d14;d15;d16;s19;s20;;;;;d23;d24;d25;d26;s17;s18;s31;s31;s32;s32;;;;;;;;;s5s27s37s38;s20s28s39s40;s19s29s41s44;s30s42s43;d21;d22;;;s6s21;s8s22;s7s31;s9s32;;s10s12;s11s48;s44;d51d52s57s60;s13;s14;s15;s16;s17;s18;s23;s23;s24;s24;s25;s25;s26;s26;s27;s28;s29;s30;s33;s33;s33;s34;s34;s34;s35;s35;s35;s36;s36;s36;s37;s37;s37;s38;s38;s38;s39;s39;s39;s40;s40;s40;s41;s41;s41;s42;s42;s42;s43;s43;s43;s44;s44;s57;/rC:1.7358,0,0;3.4735,.0022,0;4.9732,4.6428,0;5.8494,3.1422,0;2.6038,-1.5045,0;1.7371,-1.0056,0;3.4738,-1.0059,0;4.1048,4.1358,0;4.9783,2.6347,0;2.6012,.5067,0;5.8465,4.1499,0;4.1097,3.1357,0;4.3415,.5093,0;6.7244,2.6472,0;.8679,.5078,0;4.9754,5.6484,0;5.2154,.0028,0;6.7263,1.6371,0;;4.0999,6.1429,0;0,-1.0056,0;3.2308,5.637,0;1.7347,-4.7537,0;3.2176,8.6372,0;-1.7378,1.995,0;9.9577,4.5508,0;2.6012,-4.2545,0;4.0868,8.1429,0;-1.7349,.995,0;9.0948,4.0453,0;5.2158,-1.0053,0;5.8553,1.1296,0;6.9394,-.7023,0;5.8119,-2.6506,0;6.5005,.3655,0;4.7334,-.2134,0;3.6021,-3.2554,0;1.6021,-3.2535,0;5.0933,7.1494,0;3.0934,7.1364,0;-1.365,-.37,0;8.7202,5.409,0;7.7311,3.6707,0;-.37,1.365,0;2.6021,-3.2545,0;4.0934,7.1429,0;-.8675,.4975,0;8.2257,4.5399,0;-.8653,-1.5068,0;2.3623,6.1326,0;-.2425,3.5974,0;1.4925,2.6024,0;.8679,-1.5034,0;3.2373,4.6365,0;4.3422,-1.5069,0;4.9823,1.6322,0;1.1225,3.9674,0;2.5965,2.2567,0;7.3565,5.0344,0;.1275,2.2324,0;.625,3.0999,0;4.3406,1.0093,0;7.156,2.8995,0;.8679,1.0078,0;5.4075,5.8999,0;5.6486,.2525,0;7.1601,1.3884,0;1.7342,-5.2537,0;1.3019,-4.5033,0;3.2143,9.1372,0;2.7862,8.3844,0;-2.1716,2.2437,0;-1.3055,2.2462,0;10.3923,4.3035,0;9.9545,5.0508,0;3.034,-4.5049,0;4.5182,8.3957,0;-2.1672,.7437,0;9.098,3.5453,0;6.8528,-.2099,0;7.0259,-1.1948,0;7.4318,-.6158,0;6.282,-2.4803,0;5.3418,-2.821,0;5.9823,-3.1207,0;6.8825,.6881,0;6.1185,.043,0;6.8231,-.0165,0;5.1171,-.534,0;4.3496,.1071,0;4.4128,-.5971,0;3.6026,-2.7554,0;3.6017,-3.7554,0;4.1021,-3.2559,0;1.6017,-3.7535,0;1.6026,-2.7535,0;1.1021,-3.2531,0;5.0966,6.6494,0;5.0901,7.6494,0;5.5933,7.1527,0;3.0901,7.6364,0;3.0966,6.6364,0;2.5934,7.1331,0;-.9312,-.6187,0;-1.7987,-.1212,0;-1.6137,-.8037,0;9.1548,5.1618,0;8.2856,5.6563,0;8.9675,5.8436,0;7.2966,3.918,0;8.1657,3.4234,0;7.4839,3.2361,0;-.8037,1.6137,0;.0638,1.1162,0;.8713,4.3997,0;

Duplicates ChEBI185439_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185250-0000185499/ChEBI185439_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185250-0000185499/ChEBI185439_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185250-0000185499/ChEBI185439_s0.sdf

Formula	C₄₈H₅₄O₁₂S
MW	855.01
InChIKey	XPYADBDKBIWOKM-HMRFDABBNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	115
Number_Heavy_Atoms	61
Number_Rings	6
Number_Bonds	120
Rotat_Bonds	15
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	12
HB_Donor	1
HB_Acceptor	5
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	12
Lipinski_Violations	3
XLogP3	0
XLogP	10.08
logP	11.6746
PSA	169.32
MR	240.998
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-354.08955
PM7_Total_Energy_ev	-10340.92882
PM7_Electronic_Energy_ev	-146855.14007
PM7_Dipole_Debye	8.64376
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.579
PM7_LUMO_Energy_ev	-0.949
PM7_COSMO_Area_square_ang	666.21
PM7_COSMO_Volue_cubic_ang	1053.43
PM7_Electron_Affinity_ev	0.949
PM7_Ionization_Energy_ev	8.579
PM7_Energy_Gap_ev	7.63
PM7_Global_Hardness_ev	3.815
PM7_Global_Softness_ev	0.2621231979030144
PM7_Chemical_Potential_ev	-4.764
PM7_Electronigativity_ev	4.764
PM7_Back_Donation_Energy_ev	-0.95375
PM7_Electrophilicity_ev	2.974534207077326
OPENEYE_Name	[(2~{S})-2-[10-(1,1-dimethylallyl)-5-[7-(1,1-dimethylallyl)-5-(1,1-dimethylallyloxy)-2,2-dimethyl-8-oxo-pyrano[3,2-g]chromen-10-yl]oxy-2,2-dimethyl-8-oxo-pyrano[3,2-g]chromen-7-yl]-2-methyl-but-3-enyl] hydrogen sulfate
SMILES	c12c(c(c3c(c1Oc4c5c(c(c6c4OC(C=C6)(C)C)OC(C=C)(C)C)cc(c(=O)o5)C(C=C)(C)C)C=CC(O3)(C)C)C(C=C)(C)C)oc(=O)c(c2)C(C=C)(C)COS(=O)(=O)O
Canonical_SMILES	C=CC(Oc1c2C=CC(Oc2c(c2c1cc(c(=O)o2)C(C=C)(C)C)Oc1c2C=CC(Oc2c(c2c1cc(c(=O)o2)[C@@](COS(=O)(=O)O)(C=C)C)C(C=C)(C)C)(C)C)(C)C)(C)C
InChI	1/C48H54O12S/c1-16-43(5,6)31-24-30-35(58-45(9,10)18-3)28-21-23-47(13,14)60-39(28)40(38(30)57-41(31)49)55-34-27-20-22-46(11,12)59-37(27)33(44(7,8)17-2)36-29(34)25-32(42(50)56-36)48(15,19-4)26-54-61(51,52)53/h16-25H,1-4,26H2,5-15H3,(H,51,52,53)/f/h51H
InChI_3D	1S/C48H54O12S/c1-16-43(5,6)31-24-30-35(58-45(9,10)18-3)28-21-23-47(13,14)60-39(28)40(38(30)57-41(31)49)55-34-27-20-22-46(11,12)59-37(27)33(44(7,8)17-2)36-29(34)25-32(42(50)56-36)48(15,19-4)26-54-61(51,52)53/h16-25H,1-4,26H2,5-15H3,(H,51,52,53)/t48-/m1/s1
AuxInfo	1/1/N:24,23,26,25,39,40,37,38,42,43,33,34,35,36,41,28,27,30,29,13,14,17,18,16,15,44,2,4,1,3,20,19,5,10,11,6,7,8,9,12,22,21,46,45,48,31,32,47,50,49,51,52,57,60,58,53,54,59,55,56,61/E:(5,6)(7,8)(9,10)(11,12)(13,14)(51,52,53)/F:24,23,26,25,39,40,37,38,42,43,33,34,35,36,41,28,27,30,29,13,14,17,18,16,15,44,2,4,1,3,20,19,5,10,11,6,7,8,9,12,22,21,46,45,48,31,32,47,50,49,57,51,52,60,58,53,54,59,55,56,61/E:(5,6)(7,8)(9,10)(11,12)(13,14)(52,53)/CRV:61.6/rA:115cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;d1s5;s2d5;d3;s4;s1d2;s3d4;s8d9;s2;s4;s1;s3;d13;d14;d15;d16;s19;s20;;;;;d23;d24;d25;d26;s17;s18;s31;s31;s32;s32;;;;;;;;;s5s27s37s38;s20s28s39s40;s19s29s41s44;s30s42s43;d21;d22;;;s6s21;s8s22;s7s31;s9s32;;s10s12;s11s48;s44;d51d52s57s60;s13;s14;s15;s16;s17;s18;s23;s23;s24;s24;s25;s25;s26;s26;s27;s28;s29;s30;s33;s33;s33;s34;s34;s34;s35;s35;s35;s36;s36;s36;s37;s37;s37;s38;s38;s38;s39;s39;s39;s40;s40;s40;s41;s41;s41;s42;s42;s42;s43;s43;s43;s44;s44;s57;/rC:1.7358,0,0;3.4735,.0022,0;4.9732,4.6428,0;5.8494,3.1422,0;2.6038,-1.5045,0;1.7371,-1.0056,0;3.4738,-1.0059,0;4.1048,4.1358,0;4.9783,2.6347,0;2.6012,.5067,0;5.8465,4.1499,0;4.1097,3.1357,0;4.3415,.5093,0;6.7244,2.6472,0;.8679,.5078,0;4.9754,5.6484,0;5.2154,.0028,0;6.7263,1.6371,0;;4.0999,6.1429,0;0,-1.0056,0;3.2308,5.637,0;1.7347,-4.7537,0;3.2176,8.6372,0;-1.7378,1.995,0;9.9577,4.5508,0;2.6012,-4.2545,0;4.0868,8.1429,0;-1.7349,.995,0;9.0948,4.0453,0;5.2158,-1.0053,0;5.8553,1.1296,0;6.9394,-.7023,0;5.8119,-2.6506,0;6.5005,.3655,0;4.7334,-.2134,0;3.6021,-3.2554,0;1.6021,-3.2535,0;5.0933,7.1494,0;3.0934,7.1364,0;-1.365,-.37,0;8.7202,5.409,0;7.7311,3.6707,0;-.37,1.365,0;2.6021,-3.2545,0;4.0934,7.1429,0;-.8675,.4975,0;8.2257,4.5399,0;-.8653,-1.5068,0;2.3623,6.1326,0;-.2425,3.5974,0;1.4925,2.6024,0;.8679,-1.5034,0;3.2373,4.6365,0;4.3422,-1.5069,0;4.9823,1.6322,0;1.1225,3.9674,0;2.5965,2.2567,0;7.3565,5.0344,0;.1275,2.2324,0;.625,3.0999,0;4.3406,1.0093,0;7.156,2.8995,0;.8679,1.0078,0;5.4075,5.8999,0;5.6486,.2525,0;7.1601,1.3884,0;1.7342,-5.2537,0;1.3019,-4.5033,0;3.2143,9.1372,0;2.7862,8.3844,0;-2.1716,2.2437,0;-1.3055,2.2462,0;10.3923,4.3035,0;9.9545,5.0508,0;3.034,-4.5049,0;4.5182,8.3957,0;-2.1672,.7437,0;9.098,3.5453,0;6.8528,-.2099,0;7.0259,-1.1948,0;7.4318,-.6158,0;6.282,-2.4803,0;5.3418,-2.821,0;5.9823,-3.1207,0;6.8825,.6881,0;6.1185,.043,0;6.8231,-.0165,0;5.1171,-.534,0;4.3496,.1071,0;4.4128,-.5971,0;3.6026,-2.7554,0;3.6017,-3.7554,0;4.1021,-3.2559,0;1.6017,-3.7535,0;1.6026,-2.7535,0;1.1021,-3.2531,0;5.0966,6.6494,0;5.0901,7.6494,0;5.5933,7.1527,0;3.0901,7.6364,0;3.0966,6.6364,0;2.5934,7.1331,0;-.9312,-.6187,0;-1.7987,-.1212,0;-1.6137,-.8037,0;9.1548,5.1618,0;8.2856,5.6563,0;8.9675,5.8436,0;7.2966,3.918,0;8.1657,3.4234,0;7.4839,3.2361,0;-.8037,1.6137,0;.0638,1.1162,0;.8713,4.3997,0;
Duplicates	ChEBI185439_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185250-0000185499/ChEBI185439_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185250-0000185499/ChEBI185439_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185250-0000185499/ChEBI185439_s0.sdf