CompChem-Database: details for selected entry

ChEBI192710_p7 (106270)

FormulaC62H86N14O6
MW1123.45
InChIKeyLGYDZXNSSLRFJS-LKHYMTRFNA-P
Entry_Date2023-11-01
Net_Charge2
Number_Atoms168
Number_Heavy_Atoms82
Number_Rings9
Number_Bonds176
Rotat_Bonds28
Unbranched_Chain4
Chiral_Centers10
ONatoms20
HB_Donor6
HB_Acceptor10
OpenEye_HB_Donors8
OpenEye_HB_Acceptors10
Lipinski_HB_Donors6
Lipinski_HB_Acceptors20
Lipinski_Violations4
XLogP30
XLogP7.49
logP4.7662
PSA251.66
MR322.75
ABS0.17
Solubilitysoluble
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol160.74903
PM7_Total_Energy_ev-13141.72519
PM7_Electronic_Energy_ev-218848.98731
PM7_Dipole_Debye47.33464
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-11.742
PM7_LUMO_Energy_ev-4.725
PM7_COSMO_Area_square_ang950.9
PM7_COSMO_Volue_cubic_ang1446.38
PM7_Electron_Affinity_ev4.725
PM7_Ionization_Energy_ev11.742
PM7_Energy_Gap_ev7.017
PM7_Global_Hardness_ev3.5085
PM7_Global_Softness_ev0.2850220892119139
PM7_Chemical_Potential_ev-8.2335
PM7_Electronigativity_ev8.2335
PM7_Back_Donation_Energy_ev-0.877125
PM7_Electrophilicity_ev9.660898140230868
OPENEYE_Name[(1~{S})-2-[[(3~{S},6~{S},10~{a}~{S})-3-[[(~{S})-[1-[4-[4-[4-[4-[(~{S})-[[(3~{S},6~{S},10~{a}~{S})-6-[[(2~{S})-2-(methylammonio)propanoyl]amino]-5-oxo-2,3,6,7,8,9,10,10~{a}-octahydro-1~{H}-pyrrolo[1,2-a]azocine-3-carbonyl]amino]-phenyl-methyl]triazol-1-yl]butyl]phenyl]butyl]triazol-4-yl]-phenyl-methyl]carbamoyl]-5-oxo-2,3,6,7,8,9,10,10~{a}-octahydro-1~{H}-pyrrolo[1,2-a]azocin-6-yl]amino]-1-methyl-2-oxo-ethyl]-methyl-ammonium
SMILESc1ccc(cc1)C(c2cn(nn2)CCCCc3ccc(cc3)CCCCn4cc(nn4)C(c5ccccc5)NC(=O)C6CCC7N6C(=O)C(CCCC7)NC(=O)C(C)[NH2+]C)NC(=O)C8CCC9N8C(=O)C(CCCC9)NC(=O)C(C)[NH2+]C
Canonical_SMILESC[NH2+][C@H](C(=O)N[C@H]1CCCC[C@@H]2N(C1=O)[C@@H](CC2)C(=O)N[C@H](c1nnn(c1)CCCCc1ccc(cc1)CCCCn1nnc(c1)[C@H](c1ccccc1)NC(=O)[C@@H]1CC[C@H]2N1C(=O)[C@H](CCCC2)NC(=O)[C@@H]([NH2+]C)C)c1ccccc1)C
InChI1/C62H84N14O6/c1-41(63-3)57(77)65-49-27-13-11-25-47-33-35-53(75(47)61(49)81)59(79)67-55(45-21-7-5-8-22-45)51-39-73(71-69-51)37-17-15-19-43-29-31-44(32-30-43)20-16-18-38-74-40-52(70-72-74)56(46-23-9-6-10-24-46)68-60(80)54-36-34-48-26-12-14-28-50(62(82)76(48)54)66-58(78)42(2)64-4/h5-10,21-24,29-32,39-42,47-50,53-56,63-64H,11-20,25-28,33-38H2,1-4H3,(H,65,77)(H,66,78)(H,67,79)(H,68,80)/p+2/fC62H86N14O6/h63-68H/q+2
InChI_3D1S/C62H84N14O6/c1-41(63-3)57(77)65-49-27-13-11-25-47-33-35-53(75(47)61(49)81)59(79)67-55(45-21-7-5-8-22-45)51-39-73(71-69-51)37-17-15-19-43-29-31-44(32-30-43)20-16-18-38-74-40-52(70-72-74)56(46-23-9-6-10-24-46)68-60(80)54-36-34-48-26-12-14-28-50(62(82)76(48)54)66-58(78)42(2)64-4/h5-10,21-24,29-32,39-42,47-50,53-56,63-64H,11-20,25-28,33-38H2,1-4H3,(H,65,77)(H,66,78)(H,67,79)(H,68,80)/p+2/t41-,42-,47-,48-,49-,50-,53-,54-,55-,56-/m0/s1
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DuplicatesChEBI192710_p7
mol2_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192710_p7.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192710_p7.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192710_p7.sdf