CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI185522 (100145)

Formula C₂₆H₂₀O₇

MW 444.44

InChIKey HYOUKKTWDGSFHB-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 53

Number_Heavy_Atoms 33

Number_Rings 5

Number_Bonds 57

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 7

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 3.68

logP 4.7784

PSA 103.04

MR 124.725

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -179.24915

PM7_Total_Energy_ev -5528.79632

PM7_Electronic_Energy_ev -47620.54922

PM7_Dipole_Debye 3.23776

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.916

PM7_LUMO_Energy_ev -2.137

PM7_COSMO_Area_square_ang 417.72

PM7_COSMO_Volue_cubic_ang 493.56

PM7_Electron_Affinity_ev 2.137

PM7_Ionization_Energy_ev 8.916

PM7_Energy_Gap_ev 6.779

PM7_Global_Hardness_ev 3.3895

PM7_Global_Softness_ev 0.2950287653046172

PM7_Chemical_Potential_ev -5.5265

PM7_Electronigativity_ev 5.5265

PM7_Back_Donation_Energy_ev -0.847375

PM7_Electrophilicity_ev 4.505414109750701

OPENEYE_Name 11-hydroxy-16-isopropenyl-19-methoxy-7,7-dimethyl-2,8-dioxapentacyclo[12.8.0.0^{3,12}.0^{4,9}.0^{17,22}]docosa-1(22),3,5,9,11,14,16,19-octaene-13,18,21-trione

SMILES c1c2c(c3c(c1C(=C)C)C(=O)C(=CC3=O)OC)oc4c5c(cc(c4c2=O)O)OC(C=C5)(C)C

Canonical_SMILES COC1=CC(=O)c2c(C1=O)c(cc1c2oc2c3C=CC(Oc3cc(c2c1=O)O)(C)C)C(=C)C

InChI 1/C26H20O7/c1-11(2)13-8-14-22(29)21-16(28)9-17-12(6-7-26(3,4)33-17)24(21)32-25(14)20-15(27)10-18(31-5)23(30)19(13)20/h6-10,28H,1H2,2-5H3

InChI_3D 1S/C26H20O7/c1-11(2)13-8-14-22(29)21-16(28)9-17-12(6-7-26(3,4)33-17)24(21)32-25(14)20-15(27)10-18(31-5)23(30)19(13)20/h6-10,28H,1H2,2-5H3

AuxInfo 1/0/N:20,23,24,25,26,13,15,1,2,14,21,6,8,3,18,12,9,19,4,5,7,16,17,11,10,22,29,32,27,28,33,30,31/E:(3,4)/rA:53nCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOHHHHHHHHHHHHHHHHHHHH/rB:;d1;;s4;;;s1d4;d2s6;s3d5;d6s7;s2d7;s6;;d13;s3s7;s4;s5s14;d14s17;;s8d20;s15;s21;s22;s22;;d16;d17;d18;s10s11;s9s22;s12;s19s26;s1;s2;s13;s14;s15;s20;s20;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s32;/rC:1.7609,-3.0414,0;6.13,-2.4915,0;2.6378,-2.5245,0;.8776,-1.5243,0;1.7555,-1.0151,0;5.2378,-.9861,0;4.3819,-2.5093,0;.8807,-2.5368,0;6.1152,-1.477,0;2.6322,-1.5152,0;4.3734,-1.4987,0;5.2599,-3.0048,0;5.2211,.0138,0;.8737,.5068,0;6.0788,.5308,0;3.5133,-3.0223,0;-.0015,-1.0157,0;1.752,.0044,0;;-.6291,-4.4164,0;-.6322,-3.4164,0;6.9619,.0422,0;-1.4997,-2.9191,0;7.2879,.9876,0;8.6899,-.2345,0;-.8664,1.4998,0;3.5215,-4.0223,0;-.8681,-1.5147,0;2.6162,.5076,0;3.4972,-1.0056,0;6.9765,-.9628,0;5.2695,-4.0048,0;-.8662,.4998,0;1.7639,-3.5414,0;6.566,-2.7363,0;4.7837,.2561,0;.8722,1.0068,0;6.0695,1.0307,0;-1.0613,-4.6678,0;-.1953,-4.6651,0;-1.251,-2.4853,0;-1.9335,-2.6704,0;-1.7484,-3.3529,0;6.8152,1.1506,0;7.7606,.8246,0;7.4509,1.4603,0;8.7689,.2592,0;8.6108,-.7282,0;9.1836,-.3135,0;-.3664,1.4999,0;-1.3664,1.4996,0;-.8666,1.9998,0;5.7049,-4.2506,0;

Duplicates ChEBI185522

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185500-0000185749/ChEBI185522.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185500-0000185749/ChEBI185522.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185500-0000185749/ChEBI185522.sdf

Formula	C₂₆H₂₀O₇
MW	444.44
InChIKey	HYOUKKTWDGSFHB-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	53
Number_Heavy_Atoms	33
Number_Rings	5
Number_Bonds	57
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	7
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	3.68
logP	4.7784
PSA	103.04
MR	124.725
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-179.24915
PM7_Total_Energy_ev	-5528.79632
PM7_Electronic_Energy_ev	-47620.54922
PM7_Dipole_Debye	3.23776
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.916
PM7_LUMO_Energy_ev	-2.137
PM7_COSMO_Area_square_ang	417.72
PM7_COSMO_Volue_cubic_ang	493.56
PM7_Electron_Affinity_ev	2.137
PM7_Ionization_Energy_ev	8.916
PM7_Energy_Gap_ev	6.779
PM7_Global_Hardness_ev	3.3895
PM7_Global_Softness_ev	0.2950287653046172
PM7_Chemical_Potential_ev	-5.5265
PM7_Electronigativity_ev	5.5265
PM7_Back_Donation_Energy_ev	-0.847375
PM7_Electrophilicity_ev	4.505414109750701
OPENEYE_Name	11-hydroxy-16-isopropenyl-19-methoxy-7,7-dimethyl-2,8-dioxapentacyclo[12.8.0.0^{3,12}.0^{4,9}.0^{17,22}]docosa-1(22),3,5,9,11,14,16,19-octaene-13,18,21-trione
SMILES	c1c2c(c3c(c1C(=C)C)C(=O)C(=CC3=O)OC)oc4c5c(cc(c4c2=O)O)OC(C=C5)(C)C
Canonical_SMILES	COC1=CC(=O)c2c(C1=O)c(cc1c2oc2c3C=CC(Oc3cc(c2c1=O)O)(C)C)C(=C)C
InChI	1/C26H20O7/c1-11(2)13-8-14-22(29)21-16(28)9-17-12(6-7-26(3,4)33-17)24(21)32-25(14)20-15(27)10-18(31-5)23(30)19(13)20/h6-10,28H,1H2,2-5H3
InChI_3D	1S/C26H20O7/c1-11(2)13-8-14-22(29)21-16(28)9-17-12(6-7-26(3,4)33-17)24(21)32-25(14)20-15(27)10-18(31-5)23(30)19(13)20/h6-10,28H,1H2,2-5H3
AuxInfo	1/0/N:20,23,24,25,26,13,15,1,2,14,21,6,8,3,18,12,9,19,4,5,7,16,17,11,10,22,29,32,27,28,33,30,31/E:(3,4)/rA:53nCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOHHHHHHHHHHHHHHHHHHHH/rB:;d1;;s4;;;s1d4;d2s6;s3d5;d6s7;s2d7;s6;;d13;s3s7;s4;s5s14;d14s17;;s8d20;s15;s21;s22;s22;;d16;d17;d18;s10s11;s9s22;s12;s19s26;s1;s2;s13;s14;s15;s20;s20;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s32;/rC:1.7609,-3.0414,0;6.13,-2.4915,0;2.6378,-2.5245,0;.8776,-1.5243,0;1.7555,-1.0151,0;5.2378,-.9861,0;4.3819,-2.5093,0;.8807,-2.5368,0;6.1152,-1.477,0;2.6322,-1.5152,0;4.3734,-1.4987,0;5.2599,-3.0048,0;5.2211,.0138,0;.8737,.5068,0;6.0788,.5308,0;3.5133,-3.0223,0;-.0015,-1.0157,0;1.752,.0044,0;;-.6291,-4.4164,0;-.6322,-3.4164,0;6.9619,.0422,0;-1.4997,-2.9191,0;7.2879,.9876,0;8.6899,-.2345,0;-.8664,1.4998,0;3.5215,-4.0223,0;-.8681,-1.5147,0;2.6162,.5076,0;3.4972,-1.0056,0;6.9765,-.9628,0;5.2695,-4.0048,0;-.8662,.4998,0;1.7639,-3.5414,0;6.566,-2.7363,0;4.7837,.2561,0;.8722,1.0068,0;6.0695,1.0307,0;-1.0613,-4.6678,0;-.1953,-4.6651,0;-1.251,-2.4853,0;-1.9335,-2.6704,0;-1.7484,-3.3529,0;6.8152,1.1506,0;7.7606,.8246,0;7.4509,1.4603,0;8.7689,.2592,0;8.6108,-.7282,0;9.1836,-.3135,0;-.3664,1.4999,0;-1.3664,1.4996,0;-.8666,1.9998,0;5.7049,-4.2506,0;
Duplicates	ChEBI185522
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185500-0000185749/ChEBI185522.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185500-0000185749/ChEBI185522.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185500-0000185749/ChEBI185522.sdf