CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI9454 (4310)

Formula C₂₈H₁₀O₁₆

MW 602.38

InChIKey UGAJKWZVPNVCIO-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 54

Number_Heavy_Atoms 44

Number_Rings 8

Number_Bonds 61

Rotat_Bonds 8

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 16

HB_Donor 8

HB_Acceptor 12

OpenEye_HB_Donors 8

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 8

Lipinski_HB_Acceptors 16

Lipinski_Violations 3

XLogP3 0

XLogP -2.74

logP 2.6544

PSA 282.68

MR 150.498

ABS 0.17

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -474.45851

PM7_Total_Energy_ev -8295.91171

PM7_Electronic_Energy_ev -75385.12141

PM7_Dipole_Debye 3.61877

PM7_Point_Group C2

PM7_HOMO_Energy_ev -9.394

PM7_LUMO_Energy_ev -2.097

PM7_COSMO_Area_square_ang 461.64

PM7_COSMO_Volue_cubic_ang 556.45

PM7_Electron_Affinity_ev 2.097

PM7_Ionization_Energy_ev 9.394

PM7_Energy_Gap_ev 7.297

PM7_Global_Hardness_ev 3.6485

PM7_Global_Softness_ev 0.27408524050979854

PM7_Chemical_Potential_ev -5.7455

PM7_Electronigativity_ev 5.7455

PM7_Back_Donation_Energy_ev -0.912125

PM7_Electrophilicity_ev 4.523882451692477

OPENEYE_Name 4,5,6,12,19,20,21,27-octahydroxy-10,14,25,29-tetraoxaoctacyclo[14.14.2.0^{2,11}.0^{3,8}.0^{13,31}.0^{17,26}.0^{18,23}.0^{28,32}]dotriaconta-1(31),2(11),3,5,7,12,16(32),17(26),18,20,22,27-dodecaene-9,15,24,30-tetrone

SMILES c1c2c(c3c4c5c6c(c7c8c(cc(c(c8O)O)O)c(=O)oc7c(c6oc4=O)O)c(=O)oc5c(c3oc2=O)O)c(c(c1O)O)O

Canonical_SMILES Oc1cc2c(=O)oc3c(c2c(c1O)O)c1c(=O)oc2c4c1c(c3O)oc(=O)c4c1c(c2O)oc(=O)c2c1c(O)c(O)c(c2)O

InChI 1/C28H10O16/c29-5-1-3-7(17(33)15(5)31)9-13-11-12-14(28(40)44-23(11)19(35)21(9)41-25(3)37)10-8-4(2-6(30)16(32)18(8)34)26(38)42-22(10)20(36)24(12)43-27(13)39/h1-2,29-36H

InChI_3D 1S/C28H10O16/c29-5-1-3-7(17(33)15(5)31)9-13-11-12-14(28(40)44-23(11)19(35)21(9)41-25(3)37)10-8-4(2-6(30)16(32)18(8)34)26(38)42-22(10)20(36)24(12)43-27(13)39/h1-2,29-36H

AuxInfo 1/0/N:1,2,9,10,17,18,7,8,5,6,3,4,11,12,23,24,19,20,21,22,15,16,13,14,25,26,27,28,37,38,43,44,39,40,41,42,29,30,31,32,33,34,36,35/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)(25,26)(27,28)(29,30)(31,32)(33,34)(35,36)(37,38)(39,40)(41,42)(43,44)/rA:54nCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOOHHHHHHHHHH/rB:;;s3;;;s5;s6;d1s7;d2s8;d3s5;d4s6;s3;s4;d5;d6;s1;s2;d7;d8;d13s15;d14s16;d17s19;d18s20;s9;s10;s11;s12;d25;d26;d27;d28;s15s25;s16s26;s13s28;s14s27;s17;s18;s19;s20;s21;s22;s23;s24;s1;s2;s37;s38;s39;s40;s41;s42;s43;s44;/rC:;-.5,-9.5263,0;-.5,-4.3301,0;0,-5.1962,0;-.5,-2.5981,0;0,-6.9282,0;0,-1.7321,0;-.5,-7.7942,0;-.5,-.866,0;0,-8.6603,0;0,-3.4641,0;-.5,-6.0622,0;-1.5,-4.3301,0;1,-5.1962,0;-1.5,-2.5981,0;1,-6.9282,0;1,0,0;-1.5,-9.5263,0;1,-1.7321,0;-1.5,-7.7942,0;-2,-3.4641,0;1.5,-6.0622,0;1.5,-.866,0;-2,-8.6603,0;-1.5,-.866,0;1,-8.6603,0;1,-3.4641,0;-1.5,-6.0622,0;-2,0,0;1.5,-9.5263,0;1.5,-2.5981,0;-2,-6.9282,0;-2,-1.7321,0;1.5,-7.7942,0;-2,-5.1962,0;1.5,-4.3301,0;1.5,.866,0;-2,-10.3923,0;1.875,-3.2476,0;-2.375,-6.2787,0;-3,-3.4641,0;2.5,-6.0622,0;2.5,-.866,0;-3,-8.6603,0;-.25,.433,0;-.25,-9.9593,0;1.25,1.299,0;-1.75,-10.8253,0;2.375,-3.2476,0;-2.875,-6.2787,0;-3.25,-3.8971,0;2.75,-5.6292,0;2.75,-.433,0;-3.25,-9.0933,0;

Duplicates ChEBI9454

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009250-0000009499/ChEBI9454.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009250-0000009499/ChEBI9454.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009250-0000009499/ChEBI9454.sdf

Formula	C₂₈H₁₀O₁₆
MW	602.38
InChIKey	UGAJKWZVPNVCIO-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	54
Number_Heavy_Atoms	44
Number_Rings	8
Number_Bonds	61
Rotat_Bonds	8
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	16
HB_Donor	8
HB_Acceptor	12
OpenEye_HB_Donors	8
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	8
Lipinski_HB_Acceptors	16
Lipinski_Violations	3
XLogP3	0
XLogP	-2.74
logP	2.6544
PSA	282.68
MR	150.498
ABS	0.17
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-474.45851
PM7_Total_Energy_ev	-8295.91171
PM7_Electronic_Energy_ev	-75385.12141
PM7_Dipole_Debye	3.61877
PM7_Point_Group	C2
PM7_HOMO_Energy_ev	-9.394
PM7_LUMO_Energy_ev	-2.097
PM7_COSMO_Area_square_ang	461.64
PM7_COSMO_Volue_cubic_ang	556.45
PM7_Electron_Affinity_ev	2.097
PM7_Ionization_Energy_ev	9.394
PM7_Energy_Gap_ev	7.297
PM7_Global_Hardness_ev	3.6485
PM7_Global_Softness_ev	0.27408524050979854
PM7_Chemical_Potential_ev	-5.7455
PM7_Electronigativity_ev	5.7455
PM7_Back_Donation_Energy_ev	-0.912125
PM7_Electrophilicity_ev	4.523882451692477
OPENEYE_Name	4,5,6,12,19,20,21,27-octahydroxy-10,14,25,29-tetraoxaoctacyclo[14.14.2.0^{2,11}.0^{3,8}.0^{13,31}.0^{17,26}.0^{18,23}.0^{28,32}]dotriaconta-1(31),2(11),3,5,7,12,16(32),17(26),18,20,22,27-dodecaene-9,15,24,30-tetrone
SMILES	c1c2c(c3c4c5c6c(c7c8c(cc(c(c8O)O)O)c(=O)oc7c(c6oc4=O)O)c(=O)oc5c(c3oc2=O)O)c(c(c1O)O)O
Canonical_SMILES	Oc1cc2c(=O)oc3c(c2c(c1O)O)c1c(=O)oc2c4c1c(c3O)oc(=O)c4c1c(c2O)oc(=O)c2c1c(O)c(O)c(c2)O
InChI	1/C28H10O16/c29-5-1-3-7(17(33)15(5)31)9-13-11-12-14(28(40)44-23(11)19(35)21(9)41-25(3)37)10-8-4(2-6(30)16(32)18(8)34)26(38)42-22(10)20(36)24(12)43-27(13)39/h1-2,29-36H
InChI_3D	1S/C28H10O16/c29-5-1-3-7(17(33)15(5)31)9-13-11-12-14(28(40)44-23(11)19(35)21(9)41-25(3)37)10-8-4(2-6(30)16(32)18(8)34)26(38)42-22(10)20(36)24(12)43-27(13)39/h1-2,29-36H
AuxInfo	1/0/N:1,2,9,10,17,18,7,8,5,6,3,4,11,12,23,24,19,20,21,22,15,16,13,14,25,26,27,28,37,38,43,44,39,40,41,42,29,30,31,32,33,34,36,35/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)(25,26)(27,28)(29,30)(31,32)(33,34)(35,36)(37,38)(39,40)(41,42)(43,44)/rA:54nCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOOHHHHHHHHHH/rB:;;s3;;;s5;s6;d1s7;d2s8;d3s5;d4s6;s3;s4;d5;d6;s1;s2;d7;d8;d13s15;d14s16;d17s19;d18s20;s9;s10;s11;s12;d25;d26;d27;d28;s15s25;s16s26;s13s28;s14s27;s17;s18;s19;s20;s21;s22;s23;s24;s1;s2;s37;s38;s39;s40;s41;s42;s43;s44;/rC:;-.5,-9.5263,0;-.5,-4.3301,0;0,-5.1962,0;-.5,-2.5981,0;0,-6.9282,0;0,-1.7321,0;-.5,-7.7942,0;-.5,-.866,0;0,-8.6603,0;0,-3.4641,0;-.5,-6.0622,0;-1.5,-4.3301,0;1,-5.1962,0;-1.5,-2.5981,0;1,-6.9282,0;1,0,0;-1.5,-9.5263,0;1,-1.7321,0;-1.5,-7.7942,0;-2,-3.4641,0;1.5,-6.0622,0;1.5,-.866,0;-2,-8.6603,0;-1.5,-.866,0;1,-8.6603,0;1,-3.4641,0;-1.5,-6.0622,0;-2,0,0;1.5,-9.5263,0;1.5,-2.5981,0;-2,-6.9282,0;-2,-1.7321,0;1.5,-7.7942,0;-2,-5.1962,0;1.5,-4.3301,0;1.5,.866,0;-2,-10.3923,0;1.875,-3.2476,0;-2.375,-6.2787,0;-3,-3.4641,0;2.5,-6.0622,0;2.5,-.866,0;-3,-8.6603,0;-.25,.433,0;-.25,-9.9593,0;1.25,1.299,0;-1.75,-10.8253,0;2.375,-3.2476,0;-2.875,-6.2787,0;-3.25,-3.8971,0;2.75,-5.6292,0;2.75,-.433,0;-3.25,-9.0933,0;
Duplicates	ChEBI9454
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009250-0000009499/ChEBI9454.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009250-0000009499/ChEBI9454.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009250-0000009499/ChEBI9454.sdf