CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI3443 (1263)

Formula C₂₆H₃₆O₉

MW 492.57

InChIKey QVORLEZTALRJNW-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 71

Number_Heavy_Atoms 35

Number_Rings 5

Number_Bonds 75

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 10

ONatoms 9

HB_Donor 0

HB_Acceptor 3

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 2.09

logP 2.8995

PSA 109.89

MR 122.68

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -353.89034

PM7_Total_Energy_ev -6336.47251

PM7_Electronic_Energy_ev -65293.75027

PM7_Dipole_Debye 4.42236

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.551

PM7_LUMO_Energy_ev 0.796

PM7_COSMO_Area_square_ang 441.01

PM7_COSMO_Volue_cubic_ang 595.05

PM7_Electron_Affinity_ev -0.796

PM7_Ionization_Energy_ev 9.551

PM7_Energy_Gap_ev 10.347

PM7_Global_Hardness_ev 5.1735

PM7_Global_Softness_ev 0.19329274185754325

PM7_Chemical_Potential_ev -4.3775

PM7_Electronigativity_ev 4.3775

PM7_Back_Donation_Energy_ev -1.293375

PM7_Electrophilicity_ev 1.8519866869624046

OPENEYE_Name [(1~{R},2~{S},4~{R},4~{a}~{S},5~{R},6~{S},8~{a}~{S})-1-[(3~{a}~{R},5~{R},6~{a}~{R})-3~{a},4,5,6~{a}-tetrahydrofuro[2,3-b]furan-5-yl]-4,6-diacetoxy-1,2-dimethyl-spiro[decalin-5,2'-oxirane]-4~{a}-yl]methyl acetate

SMILES C1=COC2C1CC(O2)C3(C4CCC(C5(C4(C(CC3C)OC(=O)C)COC(=O)C)CO5)OC(=O)C)C

Canonical_SMILES CC(=O)OC[C@]12[C@H](OC(=O)C)C[C@@H]([C@@]([C@@H]1CC[C@@H]([C@@]12CO1)OC(=O)C)(C)[C@@H]1O[C@@H]2[C@H](C1)C=CO2)C

InChI 1/C26H36O9/c1-14-10-22(34-17(4)29)25(12-31-15(2)27)19(6-7-20(33-16(3)28)26(25)13-32-26)24(14,5)21-11-18-8-9-30-23(18)35-21/h8-9,14,18-23H,6-7,10-13H2,1-5H3

InChI_3D 1S/C26H36O9/c1-14-10-22(34-17(4)29)25(12-31-15(2)27)19(6-7-20(33-16(3)28)26(25)13-32-26)24(14,5)21-11-18-8-9-30-23(18)35-21/h8-9,14,18-23H,6-7,10-13H2,1-5H3/t14-,18-,19-,20-,21+,22+,23+,24+,25+,26+/m0/s1

AuxInfo 1/0/N:24,23,21,22,25,6,7,1,2,9,8,26,10,13,5,3,4,11,12,15,14,16,17,18,19,20,29,27,28,30,35,31,33,34,32/rA:71cCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;;s6;;;;s1s8;s6;s9;s8;s7;s9;s11;s12s13s14;s12s16;s10s15s19;s3;s4;s5;s13;s18;s19;d3;d4;d5;s2s17;s10s20;s14s17;s3s15;s4s16;s5s26;s1;s2;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s13;s14;s15;s16;s17;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;/rC:;-.5842,.8117,0;6.5385,-1.8809,0;8.0639,2.8746,0;7.3851,-.5281,0;3.8607,.2328,0;4.3864,-.6179,0;1.9073,-.0111,0;5.2823,2.8746,0;6.7105,.8183,0;.9526,.3046,0;4.3346,1.1134,0;4.2828,2.8447,0;2.5026,.7996,0;5.386,-.588,0;5.808,2.0239,0;.9571,1.3047,0;3.8089,1.9641,0;5.3342,1.1433,0;5.8598,.2926,0;5.792,-2.5463,0;8.8103,3.5401,0;7.9108,-1.3788,0;4.535,4.5764,0;2.4353,3.0483,0;5.8598,.2926,0;7.488,-2.1946,0;8.2669,1.8955,0;7.859,.3525,0;.0074,1.6181,0;6.7404,-.1812,0;1.9156,1.616,0;6.3355,-.9017,0;7.1144,3.1884,0;6.3855,-.558,0;-.1567,-.4748,0;-1.0842,.814,0;3.4875,-.0999,0;3.4683,.5426,0;4.4879,-1.1075,0;3.9219,-.8029,0;2.339,-.2633,0;1.7016,-.4668,0;5.1808,3.3642,0;5.7469,3.0596,0;6.5255,1.2828,0;7.2001,.9198,0;.9501,-.1954,0;4.5975,.6881,0;3.808,3.0016,0;2.8725,.4632,0;5.3139,-1.0827,0;6.2005,1.7141,0;.9583,1.8047,0;5.4593,-2.1731,0;6.1248,-2.9195,0;5.4188,-2.879,0;9.143,3.1668,0;8.4776,3.9133,0;9.1836,3.8728,0;7.4854,-1.6416,0;8.3361,-1.116,0;8.1736,-1.8041,0;4.0402,4.6485,0;5.0298,4.5044,0;4.607,5.0712,0;2.7451,3.4408,0;2.1255,2.6559,0;2.0428,3.3581,0;6.2852,.5555,0;5.4345,.0298,0;

Duplicates ChEBI3443;ChEBI67462

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/ChEBI3443.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/ChEBI3443.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/ChEBI3443.sdf

Formula	C₂₆H₃₆O₉
MW	492.57
InChIKey	QVORLEZTALRJNW-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	71
Number_Heavy_Atoms	35
Number_Rings	5
Number_Bonds	75
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	10
ONatoms	9
HB_Donor	0
HB_Acceptor	3
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	2.09
logP	2.8995
PSA	109.89
MR	122.68
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-353.89034
PM7_Total_Energy_ev	-6336.47251
PM7_Electronic_Energy_ev	-65293.75027
PM7_Dipole_Debye	4.42236
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.551
PM7_LUMO_Energy_ev	0.796
PM7_COSMO_Area_square_ang	441.01
PM7_COSMO_Volue_cubic_ang	595.05
PM7_Electron_Affinity_ev	-0.796
PM7_Ionization_Energy_ev	9.551
PM7_Energy_Gap_ev	10.347
PM7_Global_Hardness_ev	5.1735
PM7_Global_Softness_ev	0.19329274185754325
PM7_Chemical_Potential_ev	-4.3775
PM7_Electronigativity_ev	4.3775
PM7_Back_Donation_Energy_ev	-1.293375
PM7_Electrophilicity_ev	1.8519866869624046
OPENEYE_Name	[(1~{R},2~{S},4~{R},4~{a}~{S},5~{R},6~{S},8~{a}~{S})-1-[(3~{a}~{R},5~{R},6~{a}~{R})-3~{a},4,5,6~{a}-tetrahydrofuro[2,3-b]furan-5-yl]-4,6-diacetoxy-1,2-dimethyl-spiro[decalin-5,2'-oxirane]-4~{a}-yl]methyl acetate
SMILES	C1=COC2C1CC(O2)C3(C4CCC(C5(C4(C(CC3C)OC(=O)C)COC(=O)C)CO5)OC(=O)C)C
Canonical_SMILES	CC(=O)OC[C@]12[C@H](OC(=O)C)C[C@@H]([C@@]([C@@H]1CC[C@@H]([C@@]12CO1)OC(=O)C)(C)[C@@H]1O[C@@H]2[C@H](C1)C=CO2)C
InChI	1/C26H36O9/c1-14-10-22(34-17(4)29)25(12-31-15(2)27)19(6-7-20(33-16(3)28)26(25)13-32-26)24(14,5)21-11-18-8-9-30-23(18)35-21/h8-9,14,18-23H,6-7,10-13H2,1-5H3
InChI_3D	1S/C26H36O9/c1-14-10-22(34-17(4)29)25(12-31-15(2)27)19(6-7-20(33-16(3)28)26(25)13-32-26)24(14,5)21-11-18-8-9-30-23(18)35-21/h8-9,14,18-23H,6-7,10-13H2,1-5H3/t14-,18-,19-,20-,21+,22+,23+,24+,25+,26+/m0/s1
AuxInfo	1/0/N:24,23,21,22,25,6,7,1,2,9,8,26,10,13,5,3,4,11,12,15,14,16,17,18,19,20,29,27,28,30,35,31,33,34,32/rA:71cCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;;s6;;;;s1s8;s6;s9;s8;s7;s9;s11;s12s13s14;s12s16;s10s15s19;s3;s4;s5;s13;s18;s19;d3;d4;d5;s2s17;s10s20;s14s17;s3s15;s4s16;s5s26;s1;s2;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s13;s14;s15;s16;s17;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;/rC:;-.5842,.8117,0;6.5385,-1.8809,0;8.0639,2.8746,0;7.3851,-.5281,0;3.8607,.2328,0;4.3864,-.6179,0;1.9073,-.0111,0;5.2823,2.8746,0;6.7105,.8183,0;.9526,.3046,0;4.3346,1.1134,0;4.2828,2.8447,0;2.5026,.7996,0;5.386,-.588,0;5.808,2.0239,0;.9571,1.3047,0;3.8089,1.9641,0;5.3342,1.1433,0;5.8598,.2926,0;5.792,-2.5463,0;8.8103,3.5401,0;7.9108,-1.3788,0;4.535,4.5764,0;2.4353,3.0483,0;5.8598,.2926,0;7.488,-2.1946,0;8.2669,1.8955,0;7.859,.3525,0;.0074,1.6181,0;6.7404,-.1812,0;1.9156,1.616,0;6.3355,-.9017,0;7.1144,3.1884,0;6.3855,-.558,0;-.1567,-.4748,0;-1.0842,.814,0;3.4875,-.0999,0;3.4683,.5426,0;4.4879,-1.1075,0;3.9219,-.8029,0;2.339,-.2633,0;1.7016,-.4668,0;5.1808,3.3642,0;5.7469,3.0596,0;6.5255,1.2828,0;7.2001,.9198,0;.9501,-.1954,0;4.5975,.6881,0;3.808,3.0016,0;2.8725,.4632,0;5.3139,-1.0827,0;6.2005,1.7141,0;.9583,1.8047,0;5.4593,-2.1731,0;6.1248,-2.9195,0;5.4188,-2.879,0;9.143,3.1668,0;8.4776,3.9133,0;9.1836,3.8728,0;7.4854,-1.6416,0;8.3361,-1.116,0;8.1736,-1.8041,0;4.0402,4.6485,0;5.0298,4.5044,0;4.607,5.0712,0;2.7451,3.4408,0;2.1255,2.6559,0;2.0428,3.3581,0;6.2852,.5555,0;5.4345,.0298,0;
Duplicates	ChEBI3443;ChEBI67462
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/ChEBI3443.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/ChEBI3443.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/ChEBI3443.sdf