CompChem-Database: details for selected entry

DB11906_p7 (9630)

FormulaC80H103ClN15O14
MW1534.24
InChIKeyZWNUQDJANZGVFO-JSXISTOVNA-O
Entry_Date2023-09-01
Net_Charge1
Number_Atoms213
Number_Heavy_Atoms110
Number_Rings7
Number_Bonds219
Rotat_Bonds53
Unbranched_Chain5
Chiral_Centers10
ONatoms29
HB_Donor14
HB_Acceptor15
OpenEye_HB_Donors16
OpenEye_HB_Acceptors15
Lipinski_HB_Donors14
Lipinski_HB_Acceptors29
Lipinski_Violations3
XLogP30
XLogP4.15
logP6.6804
PSA433.23
MR420.227
ABS0.17
Solubilitypoorly
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-495.26554
PM7_Total_Energy_ev-18412.10493
PM7_Electronic_Energy_ev-345181.441
PM7_Dipole_Debye8.89461
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-9.957
PM7_LUMO_Energy_ev-2.009
PM7_COSMO_Area_square_ang1225.64
PM7_COSMO_Volue_cubic_ang1952.53
PM7_Electron_Affinity_ev2.009
PM7_Ionization_Energy_ev9.957
PM7_Energy_Gap_ev7.948
PM7_Global_Hardness_ev3.974
PM7_Global_Softness_ev0.25163563160543534
PM7_Chemical_Potential_ev-5.983
PM7_Electronigativity_ev5.983
PM7_Back_Donation_Energy_ev-0.9935
PM7_Electrophilicity_ev4.503810895822848
OPENEYE_Name[(5~{S})-5-[[(2~{S})-2-[[(2~{R})-2-[[(2~{S})-2-[[(2~{S})-2-[[(2~{R})-2-[[(2~{R})-2-[[(2~{R})-2-acetamido-3-(2-naphthyl)propanoyl]amino]-3-(4-chlorophenyl)propanoyl]amino]-3-(3-pyridyl)propanoyl]amino]-3-hydroxy-propanoyl]amino]-3-(4-acetamidophenyl)propanoyl]amino]-3-(4-acetamidophenyl)propanoyl]amino]-4-methyl-pentanoyl]amino]-6-[(2~{S})-2-[[(1~{R})-2-amino-1-methyl-2-oxo-ethyl]carbamoyl]pyrrolidin-1-yl]-6-oxo-hexyl]-isopropyl-ammonium
SMILESc1ccc2cc(ccc2c1)CC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N3CCCC3C(=O)NC(C(=O)N)C)CCCC[NH2+]C(C)C)CC(C)C)Cc4ccc(cc4)NC(=O)C)Cc5ccc(cc5)NC(=O)C)CO)Cc6cccnc6)Cc7ccc(cc7)Cl)NC(=O)C
Canonical_SMILESOC[C@@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@@H](C(=O)N)C)CCCC[NH2+]C(C)C)CC(C)C)Cc1ccc(cc1)NC(=O)C)Cc1ccc(cc1)NC(=O)C)NC(=O)[C@H](NC(=O)[C@H](NC(=O)[C@@H](Cc1ccc2c(c1)cccc2)NC(=O)C)Cc1ccc(cc1)Cl)Cc1cccnc1
InChI1/C80H102ClN15O14/c1-46(2)37-63(72(102)89-62(18-11-12-35-84-47(3)4)80(110)96-36-14-19-70(96)79(109)85-48(5)71(82)101)90-74(104)66(40-53-23-30-60(31-24-53)86-49(6)98)92-76(106)67(41-54-25-32-61(33-26-54)87-50(7)99)94-78(108)69(45-97)95-77(107)68(43-56-15-13-34-83-44-56)93-75(105)65(39-52-21-28-59(81)29-22-52)91-73(103)64(88-51(8)100)42-55-20-27-57-16-9-10-17-58(57)38-55/h9-10,13,15-17,20-34,38,44,46-48,62-70,84,97H,11-12,14,18-19,35-37,39-43,45H2,1-8H3,(H2,82,101)(H,85,109)(H,86,98)(H,87,99)(H,88,100)(H,89,102)(H,90,104)(H,91,103)(H,92,106)(H,93,105)(H,94,108)(H,95,107)/p+1/fC80H103ClN15O14/h84-95H,82H2/q+1
InChI_3D1S/C80H102ClN15O14/c1-46(2)37-63(72(102)89-62(18-11-12-35-84-47(3)4)80(110)96-36-14-19-70(96)79(109)85-48(5)71(82)101)90-74(104)66(40-53-23-30-60(31-24-53)86-49(6)98)92-76(106)67(41-54-25-32-61(33-26-54)87-50(7)99)94-78(108)69(45-97)95-77(107)68(43-56-15-13-34-83-44-56)93-75(105)65(39-52-21-28-59(81)29-22-52)91-73(103)64(88-51(8)100)42-55-20-27-57-16-9-10-17-58(57)38-55/h9-10,13,15-17,20-34,38,44,46-48,62-70,84,97H,11-12,14,18-19,35-37,39-43,45H2,1-8H3,(H2,82,101)(H,85,109)(H,86,98)(H,87,99)(H,88,100)(H,89,102)(H,90,104)(H,91,103)(H,92,106)(H,93,105)(H,94,108)(H,95,107)/p+1/t48-,62+,63+,64-,65-,66-,67+,68-,69+,70+/m1/s1
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DuplicatesDB11906_p7
mol2_Path/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11906_p7.mol2
pdbqt_Path/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11906_p7.pdbqt
sdf_Path/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11906_p7.sdf