CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI182650_s0 (97673)

Formula C₂₆H₃₂O₇

MW 456.53

InChIKey BSZLLSHGSWKZRE-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 65

Number_Heavy_Atoms 33

Number_Rings 6

Number_Bonds 70

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 9

ONatoms 7

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 1.74

logP 3.3929

PSA 106.34

MR 116.981

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -231.18918

PM7_Total_Energy_ev -5690.8846

PM7_Electronic_Energy_ev -57188.07443

PM7_Dipole_Debye 5.54974

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.735

PM7_LUMO_Energy_ev 0.009

PM7_COSMO_Area_square_ang 393.27

PM7_COSMO_Volue_cubic_ang 540.93

PM7_Electron_Affinity_ev -0.009

PM7_Ionization_Energy_ev 9.735

PM7_Energy_Gap_ev 9.744

PM7_Global_Hardness_ev 4.872

PM7_Global_Softness_ev 0.20525451559934318

PM7_Chemical_Potential_ev -4.863

PM7_Electronigativity_ev 4.863

PM7_Back_Donation_Energy_ev -1.218

PM7_Electrophilicity_ev 2.4270083128078817

OPENEYE_Name (1~{S},2~{R},4~{S},7~{R},8~{R},11~{R},12~{R},15~{R},17~{R})-7-(3-furyl)-15-hydroxy-1,8,12,16,16-pentamethyl-3,6-dioxapentacyclo[9.8.0.0^{2,4}.0^{2,8}.0^{12,17}]nonadecane-5,13,19-trione

SMILES c1cocc1C2C3(CCC4C5(C(=O)CC(C(C5CC(=O)C4(C36C(O6)C(=O)O2)C)(C)C)O)C)C

Canonical_SMILES O=C1O[C@H](c2ccoc2)[C@@]2([C@]3([C@@H]1O3)[C@@]1(C)C(=O)C[C@H]3[C@@]([C@H]1CC2)(C)C(=O)C[C@H](C3(C)C)O)C

InChI 1/C26H32O7/c1-22(2)15-10-18(29)25(5)14(24(15,4)17(28)11-16(22)27)6-8-23(3)19(13-7-9-31-12-13)32-21(30)20-26(23,25)33-20/h7,9,12,14-16,19-20,27H,6,8,10-11H2,1-5H3

InChI_3D 1S/C26H32O7/c1-22(2)15-10-18(29)25(5)14(24(15,4)17(28)11-16(22)27)6-8-23(3)19(13-7-9-31-12-13)32-21(30)20-26(23,25)33-20/h7,9,12,14-16,19-20,27H,6,8,10-11H2,1-5H3/t14-,15-,16-,19-,20-,23-,24+,25-,26-/m1/s1

AuxInfo 1/0/N:25,26,24,22,23,10,1,11,2,8,9,3,4,15,14,16,6,5,12,13,7,21,19,17,18,20,33,28,27,29,30,31,32/E:(1,2)/rA:65cCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;;;;s5;s6;;s10;s4;s7;s8;s10;s9;s6s14s15;s5s15;s11s12;s13s18s19;s14s16;s17;s18;s19;s21;s21;d5;d6;d7;s2s3;s7s12;s13s20;s16;s1;s2;s3;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s14;s15;s16;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s33;/rC:;-.3065,.9518,0;1.3133,.9518,0;1.0015,0,0;4.0773,-3.2191,0;1.9907,-5.3746,0;3.2538,-.3343,0;4.3517,-4.1807,0;2.2652,-6.3362,0;1.4417,-3.4514,0;1.1673,-2.4898,0;1.5883,-.8097,0;3.5283,-1.2959,0;3.6562,-4.8992,0;2.4117,-3.6945,0;3.2352,-6.5793,0;2.6862,-4.6561,0;3.1073,-2.976,0;1.8628,-1.7713,0;2.8328,-2.0144,0;3.9307,-5.8608,0;3.3817,-3.9376,0;2.1373,-2.7329,0;2.5583,-1.0528,0;5.5045,-5.0955,0;4.9576,-7.2778,0;4.7728,-2.5006,0;1.0207,-5.1315,0;3.9494,.3842,0;.5008,1.5426,0;2.2838,-.0912,0;3.8028,-2.2575,0;2.5215,-8.1771,0;-.2944,-.4041,0;-.7821,1.1061,0;1.789,1.1056,0;4.8014,-3.962,0;4.6452,-4.5856,0;2.2297,-6.8349,0;1.7678,-6.3879,0;1.4063,-3.9502,0;.9444,-3.5031,0;.7176,-2.7085,0;.8739,-2.085,0;1.1386,-1.0284,0;4.0091,-1.1587,0;3.3085,-5.2584,0;2.064,-4.0538,0;3.6494,-6.8594,0;3.0225,-3.5898,0;3.7295,-3.5783,0;3.741,-4.2854,0;2.0157,-3.2179,0;2.2588,-2.2479,0;1.6523,-2.6114,0;2.9176,-1.4006,0;2.9061,-.6936,0;2.1991,-.7051,0;5.2859,-4.6459,0;5.7232,-5.5452,0;5.9542,-4.8769,0;5.3625,-6.9844,0;4.5528,-7.5712,0;5.251,-7.6827,0;2.8149,-8.582,0;

Duplicates ChEBI182650_s0;ChEBI193201_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182500-0000182749/ChEBI182650_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182500-0000182749/ChEBI182650_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182500-0000182749/ChEBI182650_s0.sdf

Formula	C₂₆H₃₂O₇
MW	456.53
InChIKey	BSZLLSHGSWKZRE-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	65
Number_Heavy_Atoms	33
Number_Rings	6
Number_Bonds	70
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	9
ONatoms	7
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	1.74
logP	3.3929
PSA	106.34
MR	116.981
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-231.18918
PM7_Total_Energy_ev	-5690.8846
PM7_Electronic_Energy_ev	-57188.07443
PM7_Dipole_Debye	5.54974
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.735
PM7_LUMO_Energy_ev	0.009
PM7_COSMO_Area_square_ang	393.27
PM7_COSMO_Volue_cubic_ang	540.93
PM7_Electron_Affinity_ev	-0.009
PM7_Ionization_Energy_ev	9.735
PM7_Energy_Gap_ev	9.744
PM7_Global_Hardness_ev	4.872
PM7_Global_Softness_ev	0.20525451559934318
PM7_Chemical_Potential_ev	-4.863
PM7_Electronigativity_ev	4.863
PM7_Back_Donation_Energy_ev	-1.218
PM7_Electrophilicity_ev	2.4270083128078817
OPENEYE_Name	(1~{S},2~{R},4~{S},7~{R},8~{R},11~{R},12~{R},15~{R},17~{R})-7-(3-furyl)-15-hydroxy-1,8,12,16,16-pentamethyl-3,6-dioxapentacyclo[9.8.0.0^{2,4}.0^{2,8}.0^{12,17}]nonadecane-5,13,19-trione
SMILES	c1cocc1C2C3(CCC4C5(C(=O)CC(C(C5CC(=O)C4(C36C(O6)C(=O)O2)C)(C)C)O)C)C
Canonical_SMILES	O=C1O[C@H](c2ccoc2)[C@@]2([C@]3([C@@H]1O3)[C@@]1(C)C(=O)C[C@H]3[C@@]([C@H]1CC2)(C)C(=O)C[C@H](C3(C)C)O)C
InChI	1/C26H32O7/c1-22(2)15-10-18(29)25(5)14(24(15,4)17(28)11-16(22)27)6-8-23(3)19(13-7-9-31-12-13)32-21(30)20-26(23,25)33-20/h7,9,12,14-16,19-20,27H,6,8,10-11H2,1-5H3
InChI_3D	1S/C26H32O7/c1-22(2)15-10-18(29)25(5)14(24(15,4)17(28)11-16(22)27)6-8-23(3)19(13-7-9-31-12-13)32-21(30)20-26(23,25)33-20/h7,9,12,14-16,19-20,27H,6,8,10-11H2,1-5H3/t14-,15-,16-,19-,20-,23-,24+,25-,26-/m1/s1
AuxInfo	1/0/N:25,26,24,22,23,10,1,11,2,8,9,3,4,15,14,16,6,5,12,13,7,21,19,17,18,20,33,28,27,29,30,31,32/E:(1,2)/rA:65cCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;;;;s5;s6;;s10;s4;s7;s8;s10;s9;s6s14s15;s5s15;s11s12;s13s18s19;s14s16;s17;s18;s19;s21;s21;d5;d6;d7;s2s3;s7s12;s13s20;s16;s1;s2;s3;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s14;s15;s16;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s33;/rC:;-.3065,.9518,0;1.3133,.9518,0;1.0015,0,0;4.0773,-3.2191,0;1.9907,-5.3746,0;3.2538,-.3343,0;4.3517,-4.1807,0;2.2652,-6.3362,0;1.4417,-3.4514,0;1.1673,-2.4898,0;1.5883,-.8097,0;3.5283,-1.2959,0;3.6562,-4.8992,0;2.4117,-3.6945,0;3.2352,-6.5793,0;2.6862,-4.6561,0;3.1073,-2.976,0;1.8628,-1.7713,0;2.8328,-2.0144,0;3.9307,-5.8608,0;3.3817,-3.9376,0;2.1373,-2.7329,0;2.5583,-1.0528,0;5.5045,-5.0955,0;4.9576,-7.2778,0;4.7728,-2.5006,0;1.0207,-5.1315,0;3.9494,.3842,0;.5008,1.5426,0;2.2838,-.0912,0;3.8028,-2.2575,0;2.5215,-8.1771,0;-.2944,-.4041,0;-.7821,1.1061,0;1.789,1.1056,0;4.8014,-3.962,0;4.6452,-4.5856,0;2.2297,-6.8349,0;1.7678,-6.3879,0;1.4063,-3.9502,0;.9444,-3.5031,0;.7176,-2.7085,0;.8739,-2.085,0;1.1386,-1.0284,0;4.0091,-1.1587,0;3.3085,-5.2584,0;2.064,-4.0538,0;3.6494,-6.8594,0;3.0225,-3.5898,0;3.7295,-3.5783,0;3.741,-4.2854,0;2.0157,-3.2179,0;2.2588,-2.2479,0;1.6523,-2.6114,0;2.9176,-1.4006,0;2.9061,-.6936,0;2.1991,-.7051,0;5.2859,-4.6459,0;5.7232,-5.5452,0;5.9542,-4.8769,0;5.3625,-6.9844,0;4.5528,-7.5712,0;5.251,-7.6827,0;2.8149,-8.582,0;
Duplicates	ChEBI182650_s0;ChEBI193201_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182500-0000182749/ChEBI182650_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182500-0000182749/ChEBI182650_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182500-0000182749/ChEBI182650_s0.sdf