CompChem-Database: details for selected entry

DB16072_p0 (12799)

FormulaC60H84N2O8
MW961.33
InChIKeyLEQOVFCHMOTJKU-UHFFFAOYNA-N
Entry_Date2023-09-01
Net_Charge0
Number_Atoms154
Number_Heavy_Atoms70
Number_Rings14
Number_Bonds167
Rotat_Bonds17
Unbranched_Chain4
Chiral_Centers14
ONatoms10
HB_Donor2
HB_Acceptor2
OpenEye_HB_Donors2
OpenEye_HB_Acceptors6
Lipinski_HB_Donors2
Lipinski_HB_Acceptors10
Lipinski_Violations2
XLogP30
XLogP9.57
logP9.0634
PSA102.32
MR280.508
ABS0.17
Solubilitysoluble
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-247.37974
PM7_Total_Energy_ev-11234.98541
PM7_Electronic_Energy_ev-191475.68831
PM7_Dipole_Debye3.75437
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-8.252
PM7_LUMO_Energy_ev0.256
PM7_COSMO_Area_square_ang753.72
PM7_COSMO_Volue_cubic_ang1226.38
PM7_Electron_Affinity_ev-0.256
PM7_Ionization_Energy_ev8.252
PM7_Energy_Gap_ev8.508
PM7_Global_Hardness_ev4.254
PM7_Global_Softness_ev0.23507287259050305
PM7_Chemical_Potential_ev-3.998
PM7_Electronigativity_ev3.998
PM7_Back_Donation_Energy_ev-1.0635
PM7_Electrophilicity_ev1.8787028678890456
OPENEYE_Name(2~{S})-2-[(1~{S},2~{S},5~{R},6~{R},14~{R},15~{R},16~{R})-5-(cyclopropylmethyl)-11-[2-[[(1~{S},2~{S},5~{R},6~{R},14~{R},15~{R},16~{R})-5-(cyclopropylmethyl)-16-[(1~{S})-1-hydroxy-1,2,2-trimethyl-propyl]-15-methoxy-13-oxa-5-azahexacyclo[13.2.2.1^{2,8}.0^{1,6}.0^{2,14}.0^{12,20}]icosa-8(20),9,11-trien-11-yl]oxy]ethoxy]-15-methoxy-13-oxa-5-azahexacyclo[13.2.2.1^{2,8}.0^{1,6}.0^{2,14}.0^{12,20}]icosa-8(20),9,11-trien-16-yl]-3,3-dimethyl-butan-2-ol
SMILESc1cc(c2c3c1CC4C56C3(CCN4CC7CC7)C(O2)C(CC5)(C(C6)C(C)(C(C)(C)C)O)OC)OCCOc8ccc9c1c8OC2C11CCN(C(C9)C11CCC2(C(C1)C(C)(C(C)(C)C)O)OC)CC1CC1
Canonical_SMILESCO[C@]12CC[C@]3(C[C@@H]1[C@@](C(C)(C)C)(O)C)[C@@]14[C@H]2Oc2c4c(C[C@H]3N(CC1)CC1CC1)ccc2OCCOc1ccc2c3c1O[C@@H]1[C@@]43CCN([C@H](C2)[C@@]24CC[C@@]1(OC)[C@H](C2)[C@@](C(C)(C)C)(O)C)CC1CC1
InChI1/C60H84N2O8/c1-51(2,3)53(7,63)41-31-55-19-21-59(41,65-9)49-57(55)23-25-61(33-35-11-12-35)43(55)29-37-15-17-39(47(69-49)45(37)57)67-27-28-68-40-18-16-38-30-44-56-20-22-60(66-10,42(32-56)54(8,64)52(4,5)6)50-58(56,46(38)48(40)70-50)24-26-62(44)34-36-13-14-36/h15-18,35-36,41-44,49-50,63-64H,11-14,19-34H2,1-10H3
InChI_3D1S/C60H84N2O8/c1-51(2,3)53(7,63)41-31-55-19-21-59(41,65-9)49-57(55)23-25-61(33-35-11-12-35)43(55)29-37-15-17-39(47(69-49)45(37)57)67-27-28-68-40-18-16-38-30-44-56-20-22-60(66-10,42(32-56)54(8,64)52(4,5)6)50-58(56,46(38)48(40)70-50)24-26-62(44)34-36-13-14-36/h15-18,35-36,41-44,49-50,63-64H,11-14,19-34H2,1-10H3/t41-,42-,43-,44-,49-,50-,53+,54+,55-,56-,57+,58+,59-,60-/m1/s1
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DuplicatesDB16072_p0
mol2_Path/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16072_p0.mol2
pdbqt_Path/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16072_p0.pdbqt
sdf_Path/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16072_p0.sdf