CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI181354_s0 (96933)

Formula C₃₂H₄₂O₉

MW 570.68

InChIKey SUQFMFHTLHMZNM-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 83

Number_Heavy_Atoms 41

Number_Rings 5

Number_Bonds 87

Rotat_Bonds 7

Unbranched_Chain 1

Chiral_Centers 9

ONatoms 9

HB_Donor 0

HB_Acceptor 4

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 9

Lipinski_Violations 1

XLogP3 0

XLogP 4.82

logP 5.4777

PSA 118.34

MR 148.633

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -369.18115

PM7_Total_Energy_ev -7155.45887

PM7_Electronic_Energy_ev -79875.88489

PM7_Dipole_Debye 5.84007

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.599

PM7_LUMO_Energy_ev -0.167

PM7_COSMO_Area_square_ang 505.38

PM7_COSMO_Volue_cubic_ang 696.86

PM7_Electron_Affinity_ev 0.167

PM7_Ionization_Energy_ev 9.599

PM7_Energy_Gap_ev 9.432

PM7_Global_Hardness_ev 4.716

PM7_Global_Softness_ev 0.21204410517387617

PM7_Chemical_Potential_ev -4.883

PM7_Electronigativity_ev 4.883

PM7_Back_Donation_Energy_ev -1.179

PM7_Electrophilicity_ev 2.527956849024597

OPENEYE_Name [(1~{R},4~{b}~{R},5~{R},6~{a}~{R},8~{S},10~{S},10~{a}~{R},10~{b}~{R},12~{a}~{R})-8,10-diacetoxy-1-(3-furyl)-4~{b},7,7,10~{a},12~{a}-pentamethyl-3-oxo-1,5,6,6~{a},8,9,10,10~{b},11,12-decahydronaphtho[2,1-f]isochromen-5-yl] acetate

SMILES c1cocc1C2C3(C(=CC(=O)O2)C4(C(CC3)C5(C(CC4OC(=O)C)C(C(CC5OC(=O)C)OC(=O)C)(C)C)C)C)C

Canonical_SMILES CC(=O)O[C@@H]1C[C@@H]2C(C)(C)[C@@H](OC(=O)C)C[C@@H]([C@]2([C@@H]2[C@]1(C)C1=CC(=O)O[C@H]([C@@]1(CC2)C)c1ccoc1)C)OC(=O)C

InChI 1/C32H42O9/c1-17(33)38-24-15-26(40-19(3)35)31(7)21-9-11-30(6)23(14-27(36)41-28(30)20-10-12-37-16-20)32(21,8)25(39-18(2)34)13-22(31)29(24,4)5/h10,12,14,16,21-22,24-26,28H,9,11,13,15H2,1-8H3

InChI_3D 1S/C32H42O9/c1-17(33)38-24-15-26(40-19(3)35)31(7)21-9-11-30(6)23(14-27(36)41-28(30)20-10-12-37-16-20)32(21,8)25(39-18(2)34)13-22(31)29(24,4)5/h10,12,14,16,21-22,24-26,28H,9,11,13,15H2,1-8H3/t21-,22-,24+,25-,26+,28+,30-,31+,32-/m1/s1

AuxInfo 1/0/N:27,25,26,31,32,28,30,29,11,1,12,2,13,5,14,3,10,8,9,4,16,17,6,20,18,19,7,15,24,21,23,22,36,34,35,33,37,41,39,40,38/E:(4,5)/rA:83cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;;d5;s5;;;;;s11;;;s4;s11;s13;s13;s14;s14;s6s12s15;s6s16s18;s16s17s19;s17s20;s8;s9;s10;s21;s22;s23;s24;s24;d7;d8;d9;d10;s2s3;s7s15;s8s18;s9s19;s10s20;s1;s2;s3;s5;s11;s11;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;s30;s30;s30;s31;s31;s31;s32;s32;s32;/rC:5.6083,4.7923,0;6.4525,5.3281,0;6.8595,3.7602,0;5.8598,3.8229,0;5.2358,1.0428,0;4.3646,1.54,0;6.1038,1.5495,0;5.881,-.4349,0;.0866,3.801,0;-1.3276,-1.1125,0;2.6175,2.5304,0;3.4803,3.0415,0;2.6335,-.4996,0;.0014,1.016,0;5.2235,3.0515,0;2.6265,1.5291,0;1.755,.0051,0;3.5115,.0098,0;.8755,1.5228,0;;4.3609,2.5455,0;3.5013,1.0306,0;1.7541,1.0205,0;.8777,-.5071,0;5.546,-1.3771,0;-.5582,4.5653,0;-1.9698,-.346,0;3.4985,2.0393,0;4.3722,.5391,0;.8894,.5183,0;2.0068,-1.8441,0;-.2453,-1.8493,0;6.9731,1.0552,0;6.8645,-.254,0;1.071,3.9772,0;-1.6702,-2.0519,0;7.2272,4.6951,0;6.0953,2.5587,0;5.2326,.3264,0;-.2529,2.8604,0;-.3426,-.9395,0;5.1431,4.9757,0;6.4824,5.8272,0;7.1279,3.3384,0;5.2382,.5428,0;2.126,2.4388,0;2.4416,2.9984,0;3.1547,3.421,0;3.7975,3.428,0;2.9557,-.8819,0;2.3129,-.8833,0;-.491,.9293,0;-.17,1.4857,0;4.8992,3.4321,0;2.629,1.0291,0;2.1876,.2558,0;3.6847,-.4592,0;1.1956,1.9069,0;-.4923,.0873,0;6.017,-1.5446,0;5.0749,-1.2096,0;5.3784,-1.8482,0;-.176,4.8877,0;-.9403,4.2429,0;-.8806,4.9475,0;-1.5866,-.0248,0;-2.291,.0372,0;-2.3531,-.6671,0;3.7516,1.6081,0;3.2454,2.4705,0;3.0673,1.7862,0;4.6179,.9745,0;4.1264,.1036,0;4.8076,.2933,0;1.1405,.0859,0;.6383,.9507,0;.457,.2672,0;2.3888,-1.5216,0;1.6248,-2.1667,0;2.3294,-2.2262,0;.1382,-2.1701,0;-.6288,-1.5284,0;-.5661,-2.2327,0;

Duplicates ChEBI181354_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181250-0000181499/ChEBI181354_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181250-0000181499/ChEBI181354_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181250-0000181499/ChEBI181354_s0.sdf

Formula	C₃₂H₄₂O₉
MW	570.68
InChIKey	SUQFMFHTLHMZNM-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	83
Number_Heavy_Atoms	41
Number_Rings	5
Number_Bonds	87
Rotat_Bonds	7
Unbranched_Chain	1
Chiral_Centers	9
ONatoms	9
HB_Donor	0
HB_Acceptor	4
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	9
Lipinski_Violations	1
XLogP3	0
XLogP	4.82
logP	5.4777
PSA	118.34
MR	148.633
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-369.18115
PM7_Total_Energy_ev	-7155.45887
PM7_Electronic_Energy_ev	-79875.88489
PM7_Dipole_Debye	5.84007
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.599
PM7_LUMO_Energy_ev	-0.167
PM7_COSMO_Area_square_ang	505.38
PM7_COSMO_Volue_cubic_ang	696.86
PM7_Electron_Affinity_ev	0.167
PM7_Ionization_Energy_ev	9.599
PM7_Energy_Gap_ev	9.432
PM7_Global_Hardness_ev	4.716
PM7_Global_Softness_ev	0.21204410517387617
PM7_Chemical_Potential_ev	-4.883
PM7_Electronigativity_ev	4.883
PM7_Back_Donation_Energy_ev	-1.179
PM7_Electrophilicity_ev	2.527956849024597
OPENEYE_Name	[(1~{R},4~{b}~{R},5~{R},6~{a}~{R},8~{S},10~{S},10~{a}~{R},10~{b}~{R},12~{a}~{R})-8,10-diacetoxy-1-(3-furyl)-4~{b},7,7,10~{a},12~{a}-pentamethyl-3-oxo-1,5,6,6~{a},8,9,10,10~{b},11,12-decahydronaphtho[2,1-f]isochromen-5-yl] acetate
SMILES	c1cocc1C2C3(C(=CC(=O)O2)C4(C(CC3)C5(C(CC4OC(=O)C)C(C(CC5OC(=O)C)OC(=O)C)(C)C)C)C)C
Canonical_SMILES	CC(=O)O[C@@H]1C[C@@H]2C(C)(C)[C@@H](OC(=O)C)C[C@@H]([C@]2([C@@H]2[C@]1(C)C1=CC(=O)O[C@H]([C@@]1(CC2)C)c1ccoc1)C)OC(=O)C
InChI	1/C32H42O9/c1-17(33)38-24-15-26(40-19(3)35)31(7)21-9-11-30(6)23(14-27(36)41-28(30)20-10-12-37-16-20)32(21,8)25(39-18(2)34)13-22(31)29(24,4)5/h10,12,14,16,21-22,24-26,28H,9,11,13,15H2,1-8H3
InChI_3D	1S/C32H42O9/c1-17(33)38-24-15-26(40-19(3)35)31(7)21-9-11-30(6)23(14-27(36)41-28(30)20-10-12-37-16-20)32(21,8)25(39-18(2)34)13-22(31)29(24,4)5/h10,12,14,16,21-22,24-26,28H,9,11,13,15H2,1-8H3/t21-,22-,24+,25-,26+,28+,30-,31+,32-/m1/s1
AuxInfo	1/0/N:27,25,26,31,32,28,30,29,11,1,12,2,13,5,14,3,10,8,9,4,16,17,6,20,18,19,7,15,24,21,23,22,36,34,35,33,37,41,39,40,38/E:(4,5)/rA:83cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;;d5;s5;;;;;s11;;;s4;s11;s13;s13;s14;s14;s6s12s15;s6s16s18;s16s17s19;s17s20;s8;s9;s10;s21;s22;s23;s24;s24;d7;d8;d9;d10;s2s3;s7s15;s8s18;s9s19;s10s20;s1;s2;s3;s5;s11;s11;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;s30;s30;s30;s31;s31;s31;s32;s32;s32;/rC:5.6083,4.7923,0;6.4525,5.3281,0;6.8595,3.7602,0;5.8598,3.8229,0;5.2358,1.0428,0;4.3646,1.54,0;6.1038,1.5495,0;5.881,-.4349,0;.0866,3.801,0;-1.3276,-1.1125,0;2.6175,2.5304,0;3.4803,3.0415,0;2.6335,-.4996,0;.0014,1.016,0;5.2235,3.0515,0;2.6265,1.5291,0;1.755,.0051,0;3.5115,.0098,0;.8755,1.5228,0;;4.3609,2.5455,0;3.5013,1.0306,0;1.7541,1.0205,0;.8777,-.5071,0;5.546,-1.3771,0;-.5582,4.5653,0;-1.9698,-.346,0;3.4985,2.0393,0;4.3722,.5391,0;.8894,.5183,0;2.0068,-1.8441,0;-.2453,-1.8493,0;6.9731,1.0552,0;6.8645,-.254,0;1.071,3.9772,0;-1.6702,-2.0519,0;7.2272,4.6951,0;6.0953,2.5587,0;5.2326,.3264,0;-.2529,2.8604,0;-.3426,-.9395,0;5.1431,4.9757,0;6.4824,5.8272,0;7.1279,3.3384,0;5.2382,.5428,0;2.126,2.4388,0;2.4416,2.9984,0;3.1547,3.421,0;3.7975,3.428,0;2.9557,-.8819,0;2.3129,-.8833,0;-.491,.9293,0;-.17,1.4857,0;4.8992,3.4321,0;2.629,1.0291,0;2.1876,.2558,0;3.6847,-.4592,0;1.1956,1.9069,0;-.4923,.0873,0;6.017,-1.5446,0;5.0749,-1.2096,0;5.3784,-1.8482,0;-.176,4.8877,0;-.9403,4.2429,0;-.8806,4.9475,0;-1.5866,-.0248,0;-2.291,.0372,0;-2.3531,-.6671,0;3.7516,1.6081,0;3.2454,2.4705,0;3.0673,1.7862,0;4.6179,.9745,0;4.1264,.1036,0;4.8076,.2933,0;1.1405,.0859,0;.6383,.9507,0;.457,.2672,0;2.3888,-1.5216,0;1.6248,-2.1667,0;2.3294,-2.2262,0;.1382,-2.1701,0;-.6288,-1.5284,0;-.5661,-2.2327,0;
Duplicates	ChEBI181354_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181250-0000181499/ChEBI181354_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181250-0000181499/ChEBI181354_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181250-0000181499/ChEBI181354_s0.sdf