CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI192294 (105927)

Formula C₂₆H₂₂O₈

MW 462.45

InChIKey NDLOJOBMSNOREU-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 56

Number_Heavy_Atoms 34

Number_Rings 6

Number_Bonds 61

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 4

ONatoms 8

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 1.76

logP 2.8423

PSA 108.36

MR 119.725

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -172.12774

PM7_Total_Energy_ev -5848.63581

PM7_Electronic_Energy_ev -52334.96528

PM7_Dipole_Debye 6.68261

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.872

PM7_LUMO_Energy_ev -1.364

PM7_COSMO_Area_square_ang 426.67

PM7_COSMO_Volue_cubic_ang 517.82

PM7_Electron_Affinity_ev 1.364

PM7_Ionization_Energy_ev 8.872

PM7_Energy_Gap_ev 7.508

PM7_Global_Hardness_ev 3.754

PM7_Global_Softness_ev 0.2663825253063399

PM7_Chemical_Potential_ev -5.118

PM7_Electronigativity_ev 5.118

PM7_Back_Donation_Energy_ev -0.9385

PM7_Electrophilicity_ev 3.488801811401172

OPENEYE_Name (1~{S},2~{S},15~{R},18~{S})-12-hydroxy-17-isopropenyl-20-methoxy-8,8-dimethyl-3,9,23-trioxahexacyclo[13.7.1.0^{1,18}.0^{2,15}.0^{4,13}.0^{5,10}]tricosa-4,6,10,12,16,20-hexaene-14,19,22-trione

SMILES c1c2c(c3c(c1O)C(=O)C45C=C(C6C(=O)C(=CC(=O)C6(C4O3)O5)OC)C(=C)C)C=CC(O2)(C)C

Canonical_SMILES COC1=CC(=O)[C@@]23[C@@H](C1=O)C(=C[C@@]1(O2)[C@H]3Oc2c(C1=O)c(O)cc1c2C=CC(O1)(C)C)C(=C)C

InChI 1/C26H22O8/c1-11(2)13-10-25-22(30)18-14(27)8-15-12(6-7-24(3,4)33-15)21(18)32-23(25)26(34-25)17(28)9-16(31-5)20(29)19(13)26/h6-10,19,23,27H,1H2,2-5H3

InChI_3D 1S/C26H22O8/c1-11(2)13-10-25-22(30)18-14(27)8-15-12(6-7-24(3,4)33-15)21(18)32-23(25)26(34-25)17(28)9-16(31-5)20(29)19(13)26/h6-10,19,23,27H,1H2,2-5H3/t19-,23-,25+,26+/m1/s1

AuxInfo 1/0/N:16,23,24,25,26,7,9,1,8,10,17,2,13,6,4,12,14,3,18,15,5,11,19,21,20,22,33,28,29,27,34,30,31,32/E:(3,4)/rA:56cCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1s2;d2s3;s1d3;s2;;d7;;s3;d8;d10;s8;s12;;s13d16;s13s15;;s10s11s19;s9;s14s18s19;s17;s21;s21;;d11;d14;d15;s5s19;s4s21;s20s22;s6;s12s26;s1;s7;s8;s9;s10;s16;s16;s18;s19;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s33;/rC:;0,-1.7321,0;1.5,-.866,0;-.5,-.866,0;1,-1.7321,0;1,0,0;-.5,-2.5981,0;3,-1.7321,0;-1.5,-2.5981,0;4,-1.7321,0;2.5,-.866,0;4,-1.7321,0;4.5,-2.5981,0;2.5,-2.5981,0;4.5,-2.5981,0;6.75,-1.7321,0;6.25,-2.5981,0;4,-3.4641,0;2.5,-2.5981,0;3,-1.7321,0;-2,-1.7321,0;3,-3.4641,0;6.75,-3.4641,0;-3.3406,-2.8569,0;-3.3406,-.6072,0;4.375,.6495,0;3,0,0;1.5,-2.5981,0;5.5,-2.5981,0;3.366,-3.0981,0;-1.5,-.866,0;2.134,-3.9641,0;1.5,.866,0;4.875,-.2165,0;-.25,.433,0;-.25,-3.0311,0;2.75,-1.299,0;-1.75,-3.0311,0;4.25,-1.299,0;7.25,-1.7321,0;6.5,-1.299,0;4.25,-3.8971,0;2.3706,-3.081,0;6.317,-3.7141,0;7.183,-3.2141,0;7,-3.8971,0;-3.0192,-3.24,0;-3.662,-2.4739,0;-3.7236,-3.1783,0;-3.662,-.9902,0;-3.0192,-.2241,0;-3.7236,-.2858,0;3.942,.3995,0;4.808,.8995,0;4.125,1.0825,0;1.25,1.299,0;

Duplicates ChEBI192294

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192250-0000192499/ChEBI192294.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192250-0000192499/ChEBI192294.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192250-0000192499/ChEBI192294.sdf

Formula	C₂₆H₂₂O₈
MW	462.45
InChIKey	NDLOJOBMSNOREU-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	56
Number_Heavy_Atoms	34
Number_Rings	6
Number_Bonds	61
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	4
ONatoms	8
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	1.76
logP	2.8423
PSA	108.36
MR	119.725
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-172.12774
PM7_Total_Energy_ev	-5848.63581
PM7_Electronic_Energy_ev	-52334.96528
PM7_Dipole_Debye	6.68261
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.872
PM7_LUMO_Energy_ev	-1.364
PM7_COSMO_Area_square_ang	426.67
PM7_COSMO_Volue_cubic_ang	517.82
PM7_Electron_Affinity_ev	1.364
PM7_Ionization_Energy_ev	8.872
PM7_Energy_Gap_ev	7.508
PM7_Global_Hardness_ev	3.754
PM7_Global_Softness_ev	0.2663825253063399
PM7_Chemical_Potential_ev	-5.118
PM7_Electronigativity_ev	5.118
PM7_Back_Donation_Energy_ev	-0.9385
PM7_Electrophilicity_ev	3.488801811401172
OPENEYE_Name	(1~{S},2~{S},15~{R},18~{S})-12-hydroxy-17-isopropenyl-20-methoxy-8,8-dimethyl-3,9,23-trioxahexacyclo[13.7.1.0^{1,18}.0^{2,15}.0^{4,13}.0^{5,10}]tricosa-4,6,10,12,16,20-hexaene-14,19,22-trione
SMILES	c1c2c(c3c(c1O)C(=O)C45C=C(C6C(=O)C(=CC(=O)C6(C4O3)O5)OC)C(=C)C)C=CC(O2)(C)C
Canonical_SMILES	COC1=CC(=O)[C@@]23[C@@H](C1=O)C(=C[C@@]1(O2)[C@H]3Oc2c(C1=O)c(O)cc1c2C=CC(O1)(C)C)C(=C)C
InChI	1/C26H22O8/c1-11(2)13-10-25-22(30)18-14(27)8-15-12(6-7-24(3,4)33-15)21(18)32-23(25)26(34-25)17(28)9-16(31-5)20(29)19(13)26/h6-10,19,23,27H,1H2,2-5H3
InChI_3D	1S/C26H22O8/c1-11(2)13-10-25-22(30)18-14(27)8-15-12(6-7-24(3,4)33-15)21(18)32-23(25)26(34-25)17(28)9-16(31-5)20(29)19(13)26/h6-10,19,23,27H,1H2,2-5H3/t19-,23-,25+,26+/m1/s1
AuxInfo	1/0/N:16,23,24,25,26,7,9,1,8,10,17,2,13,6,4,12,14,3,18,15,5,11,19,21,20,22,33,28,29,27,34,30,31,32/E:(3,4)/rA:56cCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1s2;d2s3;s1d3;s2;;d7;;s3;d8;d10;s8;s12;;s13d16;s13s15;;s10s11s19;s9;s14s18s19;s17;s21;s21;;d11;d14;d15;s5s19;s4s21;s20s22;s6;s12s26;s1;s7;s8;s9;s10;s16;s16;s18;s19;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s33;/rC:;0,-1.7321,0;1.5,-.866,0;-.5,-.866,0;1,-1.7321,0;1,0,0;-.5,-2.5981,0;3,-1.7321,0;-1.5,-2.5981,0;4,-1.7321,0;2.5,-.866,0;4,-1.7321,0;4.5,-2.5981,0;2.5,-2.5981,0;4.5,-2.5981,0;6.75,-1.7321,0;6.25,-2.5981,0;4,-3.4641,0;2.5,-2.5981,0;3,-1.7321,0;-2,-1.7321,0;3,-3.4641,0;6.75,-3.4641,0;-3.3406,-2.8569,0;-3.3406,-.6072,0;4.375,.6495,0;3,0,0;1.5,-2.5981,0;5.5,-2.5981,0;3.366,-3.0981,0;-1.5,-.866,0;2.134,-3.9641,0;1.5,.866,0;4.875,-.2165,0;-.25,.433,0;-.25,-3.0311,0;2.75,-1.299,0;-1.75,-3.0311,0;4.25,-1.299,0;7.25,-1.7321,0;6.5,-1.299,0;4.25,-3.8971,0;2.3706,-3.081,0;6.317,-3.7141,0;7.183,-3.2141,0;7,-3.8971,0;-3.0192,-3.24,0;-3.662,-2.4739,0;-3.7236,-3.1783,0;-3.662,-.9902,0;-3.0192,-.2241,0;-3.7236,-.2858,0;3.942,.3995,0;4.808,.8995,0;4.125,1.0825,0;1.25,1.299,0;
Duplicates	ChEBI192294
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192250-0000192499/ChEBI192294.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192250-0000192499/ChEBI192294.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192250-0000192499/ChEBI192294.sdf