CompChem-Database: details for selected entry

DB11813_p0 (9532)

FormulaC66H100N6O27
MW1409.54
InChIKeyUPYNTAIBQVNPIH-NRHWERQNNA-N
Entry_Date2023-09-01
Net_Charge0
Number_Atoms199
Number_Heavy_Atoms99
Number_Rings3
Number_Bonds201
Rotat_Bonds62
Unbranched_Chain12
Chiral_Centers13
ONatoms33
HB_Donor13
HB_Acceptor22
OpenEye_HB_Donors14
OpenEye_HB_Acceptors18
Lipinski_HB_Donors13
Lipinski_HB_Acceptors33
Lipinski_Violations3
XLogP30
XLogP-2.78
logP5.0002
PSA529.98
MR347.523
ABS0.17
Solubilitypoorly
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-1310.16452
PM7_Total_Energy_ev-18554.53116
PM7_Electronic_Energy_ev-333992.31368
PM7_Dipole_Debye10.69053
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-9.635
PM7_LUMO_Energy_ev0.03
PM7_COSMO_Area_square_ang1049.75
PM7_COSMO_Volue_cubic_ang1723.68
PM7_Electron_Affinity_ev-0.03
PM7_Ionization_Energy_ev9.635
PM7_Energy_Gap_ev9.665
PM7_Global_Hardness_ev4.8325
PM7_Global_Softness_ev0.20693222969477496
PM7_Chemical_Potential_ev-4.8025
PM7_Electronigativity_ev4.8025
PM7_Back_Donation_Energy_ev-1.208125
PM7_Electrophilicity_ev2.386343119503363
OPENEYE_Name(2~{S})-2-[[(4~{S})-4-[[(4~{S})-4-[[(4~{S})-4-[[(2~{S})-4-[[12-[[(3~{S},3~{a}~{R},4~{S},6~{S},6~{a}~{R},7~{S},8~{S},9~{b}~{S})-6-acetoxy-3,3~{a}-dihydroxy-3,6,9-trimethyl-8-[(~{Z})-2-methylbut-2-enoyl]oxy-7-octanoyloxy-2-oxo-4,5,6~{a},7,8,9~{b}-hexahydroazuleno[4,5-b]furan-4-yl]oxy]-12-oxo-dodecyl]amino]-2-amino-4-oxo-butanoyl]amino]-4-carboxy-butanoyl]amino]-4-carboxy-butanoyl]amino]-4-carboxy-butanoyl]amino]pentanedioic acid
SMILESC12=C(C(C(C1C(CC(C3(C2OC(=O)C3(C)O)O)OC(=O)CCCCCCCCCCCNC(=O)CC(C(=O)NC(C(=O)O)CCC(=O)NC(C(=O)O)CCC(=O)NC(C(=O)O)CCC(=O)NC(C(=O)O)CCC(=O)O)N)(C)OC(=O)C)OC(=O)CCCCCCC)OC(=O)C(=CC)C)C
Canonical_SMILESCCCCCCCC(=O)O[C@@H]1[C@@H](OC(=O)/C(=CC)/C)C(=C2[C@H]1[C@@](C)(OC(=O)C)C[C@@H]([C@]1([C@H]2OC(=O)[C@@]1(C)O)O)OC(=O)CCCCCCCCCCCNC(=O)C[C@@H](C(=O)N[C@H](C(=O)O)CCC(=O)N[C@H](C(=O)O)CCC(=O)N[C@H](C(=O)O)CCC(=O)N[C@H](C(=O)O)CCC(=O)O)N)C
InChI1/C66H100N6O27/c1-8-10-11-17-20-24-51(81)96-55-53-52(37(4)54(55)97-62(91)36(3)9-2)56-66(94,65(7,93)63(92)98-56)44(35-64(53,6)99-38(5)73)95-50(80)23-21-18-15-13-12-14-16-19-22-33-68-48(77)34-39(67)57(82)72-43(61(89)90)27-31-47(76)70-41(59(85)86)25-29-45(74)69-40(58(83)84)26-30-46(75)71-42(60(87)88)28-32-49(78)79/h9,39-44,53-56,93-94H,8,10-35,67H2,1-7H3,(H,68,77)(H,69,74)(H,70,76)(H,71,75)(H,72,82)(H,78,79)(H,83,84)(H,85,86)(H,87,88)(H,89,90)/f/h68-72,78,83,85,87,89H
InChI_3D1S/C66H100N6O27/c1-8-10-11-17-20-24-51(81)96-55-53-52(37(4)54(55)97-62(91)36(3)9-2)56-66(94,65(7,93)63(92)98-56)44(35-64(53,6)99-38(5)73)95-50(80)23-21-18-15-13-12-14-16-19-22-33-68-48(77)34-39(67)57(82)72-43(61(89)90)27-31-47(76)70-41(59(85)86)25-29-45(74)69-40(58(83)84)26-30-46(75)71-42(60(87)88)28-32-49(78)79/h9,39-44,53-56,93-94H,8,10-35,67H2,1-7H3,(H,68,77)(H,69,74)(H,70,76)(H,71,75)(H,72,82)(H,78,79)(H,83,84)(H,85,86)(H,87,88)(H,89,90)/b36-9-/t39-,40-,41-,42-,43-,44-,53+,54-,55-,56-,64-,65+,66+/m0/s1
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DuplicatesDB11813_p0
mol2_Path/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11813_p0.mol2
pdbqt_Path/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11813_p0.pdbqt
sdf_Path/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11813_p0.sdf