CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI191653 (105427)

Formula C₂₆H₃₄O₈

MW 474.55

InChIKey ZVFMDVFPBVFGPG-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 68

Number_Heavy_Atoms 34

Number_Rings 6

Number_Bonds 73

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 6

ONatoms 8

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 3.19

logP 3.4129

PSA 92.68

MR 121.833

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -321.12695

PM7_Total_Energy_ev -6014.84884

PM7_Electronic_Energy_ev -61757.33289

PM7_Dipole_Debye 5.87204

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.443

PM7_LUMO_Energy_ev -0.626

PM7_COSMO_Area_square_ang 407.31

PM7_COSMO_Volue_cubic_ang 546.25

PM7_Electron_Affinity_ev 0.626

PM7_Ionization_Energy_ev 9.443

PM7_Energy_Gap_ev 8.817

PM7_Global_Hardness_ev 4.4085

PM7_Global_Softness_ev 0.22683452421458547

PM7_Chemical_Potential_ev -5.0345

PM7_Electronigativity_ev 5.0345

PM7_Back_Donation_Energy_ev -1.102125

PM7_Electrophilicity_ev 2.8746955030055577

OPENEYE_Name (1~{R},2~{R},4~{S},16~{R},17~{R},20~{S})-2-hydroxy-13,20-dimethoxy-4,7,17,22,22-pentamethyl-5,10,21,23-tetraoxahexacyclo[18.2.1.0^{1,17}.0^{4,16}.0^{6,14}.0^{8,12}]tricosa-6,8(12),13-trien-11-one

SMILES c12c(c(c3c(c1OC)CC4C5(CCC6(OC5(C(CC4(O3)C)O)C(O6)(C)C)OC)C)C)COC2=O

Canonical_SMILES COc1c2C[C@H]3[C@](Oc2c(c2c1C(=O)OC2)C)(C)C[C@H]([C@@]12[C@]3(C)CC[C@@](O1)(OC2(C)C)OC)O

InChI 1/C26H34O8/c1-13-15-12-31-21(28)18(15)20(29-6)14-10-16-23(4)8-9-25(30-7)33-22(2,3)26(23,34-25)17(27)11-24(16,5)32-19(13)14/h16-17,27H,8-12H2,1-7H3

InChI_3D 1S/C26H34O8/c1-13-15-12-31-21(28)18(15)20(29-6)14-10-16-23(4)8-9-25(30-7)33-22(2,3)26(23,34-25)17(27)11-24(16,5)32-19(13)14/h16-17,27H,8-12H2,1-7H3/t16-,17-,23-,24+,25+,26-/m1/s1

AuxInfo 1/0/N:20,23,24,21,22,25,26,10,11,8,12,9,4,3,2,13,14,1,5,6,7,18,15,17,19,16,32,27,33,34,29,28,31,30/E:(2,3)/rA:68cCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s2;s3d4;s1d3;s1;s3;s2;;s10;;s8;s12;s10s13;s14s15;s12s13;s16;s11;s4;s15;s17;s18;s18;;;d7;s5s17;s7s9;s16s19;s18s19;s14;s6s25;s19s26;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s32;/rC:;-.5,-.866,0;1.5,-.866,0;0,-1.7321,0;1,-1.7321,0;1,0,0;-.6691,.7431,0;2.5,-.866,0;-1.4781,-.6581,0;4.5,-.866,0;5.5,-.866,0;6.7044,-4.9885,0;3,-1.7321,0;6.9123,-4.0104,0;4,-1.7321,0;6.1691,-3.3412,0;5.7533,-5.2975,0;7.0827,-2.9345,0;6,-1.7321,0;-.5,-2.5981,0;4.5,-2.5981,0;5.0102,-4.6284,0;8.7944,-2.5706,0;7.6235,-4.5988,0;2.875,1.5155,0;7.6164,.4927,0;-.4612,1.7213,0;5.5454,-6.2757,0;-1.5827,.3364,0;5.5,-2.5981,0;6.9781,-1.94,0;7.8396,-2.5263,0;1.875,1.5155,0;7.0286,-.3163,0;2.4132,-.3736,0;2.9698,-.695,0;-1.5304,-1.1554,0;-1.9781,-.6581,0;4.0302,-.695,0;4.5868,-.3736,0;5.4132,-.3736,0;5.9698,-.695,0;7.2041,-5.0059,0;6.7739,-5.4836,0;3.25,-2.1651,0;7.3759,-4.1977,0;-.067,-2.8481,0;-.75,-3.0311,0;-.933,-2.3481,0;4.933,-2.3481,0;4.067,-2.8481,0;4.75,-3.0311,0;4.6756,-5,0;5.3447,-4.2568,0;4.6386,-4.2938,0;8.6905,-2.0816,0;8.8984,-3.0597,0;9.2835,-2.4667,0;8.099,-4.4443,0;7.1479,-4.7533,0;7.778,-5.0744,0;2.875,1.0155,0;2.875,2.0155,0;3.375,1.5155,0;8.0209,.1989,0;7.2119,.7866,0;7.9103,.8973,0;7.6049,-2.0848,0;

Duplicates ChEBI191653

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191653.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191653.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191653.sdf

Formula	C₂₆H₃₄O₈
MW	474.55
InChIKey	ZVFMDVFPBVFGPG-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	68
Number_Heavy_Atoms	34
Number_Rings	6
Number_Bonds	73
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	6
ONatoms	8
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	3.19
logP	3.4129
PSA	92.68
MR	121.833
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-321.12695
PM7_Total_Energy_ev	-6014.84884
PM7_Electronic_Energy_ev	-61757.33289
PM7_Dipole_Debye	5.87204
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.443
PM7_LUMO_Energy_ev	-0.626
PM7_COSMO_Area_square_ang	407.31
PM7_COSMO_Volue_cubic_ang	546.25
PM7_Electron_Affinity_ev	0.626
PM7_Ionization_Energy_ev	9.443
PM7_Energy_Gap_ev	8.817
PM7_Global_Hardness_ev	4.4085
PM7_Global_Softness_ev	0.22683452421458547
PM7_Chemical_Potential_ev	-5.0345
PM7_Electronigativity_ev	5.0345
PM7_Back_Donation_Energy_ev	-1.102125
PM7_Electrophilicity_ev	2.8746955030055577
OPENEYE_Name	(1~{R},2~{R},4~{S},16~{R},17~{R},20~{S})-2-hydroxy-13,20-dimethoxy-4,7,17,22,22-pentamethyl-5,10,21,23-tetraoxahexacyclo[18.2.1.0^{1,17}.0^{4,16}.0^{6,14}.0^{8,12}]tricosa-6,8(12),13-trien-11-one
SMILES	c12c(c(c3c(c1OC)CC4C5(CCC6(OC5(C(CC4(O3)C)O)C(O6)(C)C)OC)C)C)COC2=O
Canonical_SMILES	COc1c2C[C@H]3[C@](Oc2c(c2c1C(=O)OC2)C)(C)C[C@H]([C@@]12[C@]3(C)CC[C@@](O1)(OC2(C)C)OC)O
InChI	1/C26H34O8/c1-13-15-12-31-21(28)18(15)20(29-6)14-10-16-23(4)8-9-25(30-7)33-22(2,3)26(23,34-25)17(27)11-24(16,5)32-19(13)14/h16-17,27H,8-12H2,1-7H3
InChI_3D	1S/C26H34O8/c1-13-15-12-31-21(28)18(15)20(29-6)14-10-16-23(4)8-9-25(30-7)33-22(2,3)26(23,34-25)17(27)11-24(16,5)32-19(13)14/h16-17,27H,8-12H2,1-7H3/t16-,17-,23-,24+,25+,26-/m1/s1
AuxInfo	1/0/N:20,23,24,21,22,25,26,10,11,8,12,9,4,3,2,13,14,1,5,6,7,18,15,17,19,16,32,27,33,34,29,28,31,30/E:(2,3)/rA:68cCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s2;s3d4;s1d3;s1;s3;s2;;s10;;s8;s12;s10s13;s14s15;s12s13;s16;s11;s4;s15;s17;s18;s18;;;d7;s5s17;s7s9;s16s19;s18s19;s14;s6s25;s19s26;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s32;/rC:;-.5,-.866,0;1.5,-.866,0;0,-1.7321,0;1,-1.7321,0;1,0,0;-.6691,.7431,0;2.5,-.866,0;-1.4781,-.6581,0;4.5,-.866,0;5.5,-.866,0;6.7044,-4.9885,0;3,-1.7321,0;6.9123,-4.0104,0;4,-1.7321,0;6.1691,-3.3412,0;5.7533,-5.2975,0;7.0827,-2.9345,0;6,-1.7321,0;-.5,-2.5981,0;4.5,-2.5981,0;5.0102,-4.6284,0;8.7944,-2.5706,0;7.6235,-4.5988,0;2.875,1.5155,0;7.6164,.4927,0;-.4612,1.7213,0;5.5454,-6.2757,0;-1.5827,.3364,0;5.5,-2.5981,0;6.9781,-1.94,0;7.8396,-2.5263,0;1.875,1.5155,0;7.0286,-.3163,0;2.4132,-.3736,0;2.9698,-.695,0;-1.5304,-1.1554,0;-1.9781,-.6581,0;4.0302,-.695,0;4.5868,-.3736,0;5.4132,-.3736,0;5.9698,-.695,0;7.2041,-5.0059,0;6.7739,-5.4836,0;3.25,-2.1651,0;7.3759,-4.1977,0;-.067,-2.8481,0;-.75,-3.0311,0;-.933,-2.3481,0;4.933,-2.3481,0;4.067,-2.8481,0;4.75,-3.0311,0;4.6756,-5,0;5.3447,-4.2568,0;4.6386,-4.2938,0;8.6905,-2.0816,0;8.8984,-3.0597,0;9.2835,-2.4667,0;8.099,-4.4443,0;7.1479,-4.7533,0;7.778,-5.0744,0;2.875,1.0155,0;2.875,2.0155,0;3.375,1.5155,0;8.0209,.1989,0;7.2119,.7866,0;7.9103,.8973,0;7.6049,-2.0848,0;
Duplicates	ChEBI191653
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191653.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191653.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191653.sdf