CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI182248_s0 (97454)

Formula C₂₆H₃₆O₈

MW 476.57

InChIKey LQLBJBHPDHBGLH-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 70

Number_Heavy_Atoms 34

Number_Rings 4

Number_Bonds 73

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 5

ONatoms 8

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 2.63

logP 3.095

PSA 111.52

MR 125.177

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -342.68842

PM7_Total_Energy_ev -6042.56888

PM7_Electronic_Energy_ev -59689.74476

PM7_Dipole_Debye 6.49476

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.274

PM7_LUMO_Energy_ev -0.475

PM7_COSMO_Area_square_ang 450.07

PM7_COSMO_Volue_cubic_ang 574.61

PM7_Electron_Affinity_ev 0.475

PM7_Ionization_Energy_ev 9.274

PM7_Energy_Gap_ev 8.799

PM7_Global_Hardness_ev 4.3995

PM7_Global_Softness_ev 0.22729855665416523

PM7_Chemical_Potential_ev -4.8745

PM7_Electronigativity_ev 4.8745

PM7_Back_Donation_Energy_ev -1.099875

PM7_Electrophilicity_ev 2.700392118422548

OPENEYE_Name methyl 3-[(5~{a}~{R},7~{S},8~{S},9~{S},9~{a}~{S})-7-hydroxy-8-(1-hydroxy-1-methyl-ethyl)-11-methoxy-4,5~{a},9-trimethyl-1-oxo-3,6,7,8,9~{a},10-hexahydroisobenzofuro[5,6-b]chromen-9-yl]propanoate

SMILES c12c(c(c3c(c1OC)CC4C(C(C(CC4(O3)C)O)C(C)(C)O)(C)CCC(=O)OC)C)COC2=O

Canonical_SMILES COC(=O)CC[C@]1(C)[C@@H]([C@@H](O)C[C@@]2([C@H]1Cc1c(OC)c3C(=O)OCc3c(c1O2)C)C)C(O)(C)C

InChI 1/C26H36O8/c1-13-15-12-33-23(29)19(15)21(32-7)14-10-17-25(4,9-8-18(28)31-6)22(24(2,3)30)16(27)11-26(17,5)34-20(13)14/h16-17,22,27,30H,8-12H2,1-7H3

InChI_3D 1S/C26H36O8/c1-13-15-12-33-23(29)19(15)21(32-7)14-10-17-25(4,9-8-18(28)31-6)22(24(2,3)30)16(27)11-26(17,5)34-20(13)14/h16-17,22,27,30H,8-12H2,1-7H3/t16-,17-,22-,25-,26+/m0/s1

AuxInfo 1/0/N:17,20,21,18,19,23,22,24,25,9,11,10,4,3,2,14,12,8,1,5,6,13,7,26,15,16,31,28,27,32,34,33,30,29/E:(2,3)/rA:70cCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s2;s3d4;s1d3;s1;;s3;s2;;s9;;s11s13;s12s13;s11s12;s4;s15;s16;;;;;s8;s15s24;s13s20s21;d7;d8;s5s16;s7s10;s14;s26;s6s22;s8s23;s9;s9;s10;s10;s11;s11;s12;s13;s14;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s25;s25;s31;s32;/rC:5.2807,.0027,0;5.2775,-1.0088,0;3.5348,.0082,0;4.4063,-1.5119,0;3.5326,-1.0102,0;4.4076,.5089,0;6.1428,.5093,0;-1.5421,3.3762,0;2.6553,.517,0;7.0184,-1.0088,0;.8977,-1.5292,0;1.7714,.0106,0;;.0094,-1.028,0;.8838,.5166,0;1.7758,-1.0134,0;4.4075,-2.5119,0;1.5224,1.2861,0;1.7853,-2.7634,0;-2.7044,-.4989,0;-1.5396,-1.3009,0;5.2788,2.7569,0;-1.8521,5.0803,0;-.8952,2.6136,0;-.2483,1.8511,0;-1.721,-.3175,0;6.1406,1.5093,0;-2.526,3.1972,0;2.656,-1.5176,0;7.0184,-.0001,0;-.5732,-2.6782,0;-1.9024,.6659,0;4.4116,2.2589,0;-1.2052,4.3177,0;2.3349,.9008,0;2.9773,.8995,0;7.5184,-1.0088,0;7.0184,-1.5088,0;1.2223,-1.9095,0;.5798,-1.9151,0;2.2045,-.2392,0;-.1741,.4687,0;-.4838,-.9458,0;4.9075,-2.5113,0;3.9075,-2.5125,0;4.4081,-3.0119,0;1.1377,1.6054,0;1.8417,1.6709,0;1.9072,.9668,0;1.2854,-2.7661,0;2.2853,-2.7606,0;1.7881,-3.2634,0;-2.6137,-.9906,0;-3.1961,-.5896,0;-2.7951,-.0072,0;-1.0479,-1.2102,0;-2.0313,-1.3916,0;-1.4489,-1.7926,0;5.5278,2.3233,0;5.7124,3.0059,0;5.0298,3.1905,0;-1.4708,5.4038,0;-2.2334,4.7568,0;-2.1756,5.4616,0;-1.2765,2.2902,0;-.5139,2.9371,0;-.6296,1.5276,0;.133,2.1745,0;-.2482,-3.0581,0;-2.3735,.8332,0;

Duplicates ChEBI182248_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182000-0000182249/ChEBI182248_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182000-0000182249/ChEBI182248_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182000-0000182249/ChEBI182248_s0.sdf

Formula	C₂₆H₃₆O₈
MW	476.57
InChIKey	LQLBJBHPDHBGLH-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	70
Number_Heavy_Atoms	34
Number_Rings	4
Number_Bonds	73
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	5
ONatoms	8
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	2.63
logP	3.095
PSA	111.52
MR	125.177
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-342.68842
PM7_Total_Energy_ev	-6042.56888
PM7_Electronic_Energy_ev	-59689.74476
PM7_Dipole_Debye	6.49476
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.274
PM7_LUMO_Energy_ev	-0.475
PM7_COSMO_Area_square_ang	450.07
PM7_COSMO_Volue_cubic_ang	574.61
PM7_Electron_Affinity_ev	0.475
PM7_Ionization_Energy_ev	9.274
PM7_Energy_Gap_ev	8.799
PM7_Global_Hardness_ev	4.3995
PM7_Global_Softness_ev	0.22729855665416523
PM7_Chemical_Potential_ev	-4.8745
PM7_Electronigativity_ev	4.8745
PM7_Back_Donation_Energy_ev	-1.099875
PM7_Electrophilicity_ev	2.700392118422548
OPENEYE_Name	methyl 3-[(5~{a}~{R},7~{S},8~{S},9~{S},9~{a}~{S})-7-hydroxy-8-(1-hydroxy-1-methyl-ethyl)-11-methoxy-4,5~{a},9-trimethyl-1-oxo-3,6,7,8,9~{a},10-hexahydroisobenzofuro[5,6-b]chromen-9-yl]propanoate
SMILES	c12c(c(c3c(c1OC)CC4C(C(C(CC4(O3)C)O)C(C)(C)O)(C)CCC(=O)OC)C)COC2=O
Canonical_SMILES	COC(=O)CC[C@]1(C)[C@@H]([C@@H](O)C[C@@]2([C@H]1Cc1c(OC)c3C(=O)OCc3c(c1O2)C)C)C(O)(C)C
InChI	1/C26H36O8/c1-13-15-12-33-23(29)19(15)21(32-7)14-10-17-25(4,9-8-18(28)31-6)22(24(2,3)30)16(27)11-26(17,5)34-20(13)14/h16-17,22,27,30H,8-12H2,1-7H3
InChI_3D	1S/C26H36O8/c1-13-15-12-33-23(29)19(15)21(32-7)14-10-17-25(4,9-8-18(28)31-6)22(24(2,3)30)16(27)11-26(17,5)34-20(13)14/h16-17,22,27,30H,8-12H2,1-7H3/t16-,17-,22-,25-,26+/m0/s1
AuxInfo	1/0/N:17,20,21,18,19,23,22,24,25,9,11,10,4,3,2,14,12,8,1,5,6,13,7,26,15,16,31,28,27,32,34,33,30,29/E:(2,3)/rA:70cCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s2;s3d4;s1d3;s1;;s3;s2;;s9;;s11s13;s12s13;s11s12;s4;s15;s16;;;;;s8;s15s24;s13s20s21;d7;d8;s5s16;s7s10;s14;s26;s6s22;s8s23;s9;s9;s10;s10;s11;s11;s12;s13;s14;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s25;s25;s31;s32;/rC:5.2807,.0027,0;5.2775,-1.0088,0;3.5348,.0082,0;4.4063,-1.5119,0;3.5326,-1.0102,0;4.4076,.5089,0;6.1428,.5093,0;-1.5421,3.3762,0;2.6553,.517,0;7.0184,-1.0088,0;.8977,-1.5292,0;1.7714,.0106,0;;.0094,-1.028,0;.8838,.5166,0;1.7758,-1.0134,0;4.4075,-2.5119,0;1.5224,1.2861,0;1.7853,-2.7634,0;-2.7044,-.4989,0;-1.5396,-1.3009,0;5.2788,2.7569,0;-1.8521,5.0803,0;-.8952,2.6136,0;-.2483,1.8511,0;-1.721,-.3175,0;6.1406,1.5093,0;-2.526,3.1972,0;2.656,-1.5176,0;7.0184,-.0001,0;-.5732,-2.6782,0;-1.9024,.6659,0;4.4116,2.2589,0;-1.2052,4.3177,0;2.3349,.9008,0;2.9773,.8995,0;7.5184,-1.0088,0;7.0184,-1.5088,0;1.2223,-1.9095,0;.5798,-1.9151,0;2.2045,-.2392,0;-.1741,.4687,0;-.4838,-.9458,0;4.9075,-2.5113,0;3.9075,-2.5125,0;4.4081,-3.0119,0;1.1377,1.6054,0;1.8417,1.6709,0;1.9072,.9668,0;1.2854,-2.7661,0;2.2853,-2.7606,0;1.7881,-3.2634,0;-2.6137,-.9906,0;-3.1961,-.5896,0;-2.7951,-.0072,0;-1.0479,-1.2102,0;-2.0313,-1.3916,0;-1.4489,-1.7926,0;5.5278,2.3233,0;5.7124,3.0059,0;5.0298,3.1905,0;-1.4708,5.4038,0;-2.2334,4.7568,0;-2.1756,5.4616,0;-1.2765,2.2902,0;-.5139,2.9371,0;-.6296,1.5276,0;.133,2.1745,0;-.2482,-3.0581,0;-2.3735,.8332,0;
Duplicates	ChEBI182248_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182000-0000182249/ChEBI182248_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182000-0000182249/ChEBI182248_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182000-0000182249/ChEBI182248_s0.sdf