CompChem-Database: details for selected entry

CHEMBL5196527_s0_p7 (2539326)

FormulaC75H106N23O9
MW1473.81
InChIKeyCYBKIGHBHKFDFB-WQFYLQHXNA-S
Entry_Date2023-09-01
Net_Charge5
Number_Atoms214
Number_Heavy_Atoms107
Number_Rings6
Number_Bonds219
Rotat_Bonds57
Unbranched_Chain4
Chiral_Centers8
ONatoms32
HB_Donor19
HB_Acceptor9
OpenEye_HB_Donors35
OpenEye_HB_Acceptors9
Lipinski_HB_Donors23
Lipinski_HB_Acceptors32
Lipinski_Violations3
XLogP30
XLogP-0.49
logP9.6497
PSA588.99
MR413.57
ABS0.17
Solubilityvery
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol708.91171
PM7_Total_Energy_ev-17542.8868
PM7_Electronic_Energy_ev-325206.42283
PM7_Dipole_Debye161.60341
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-14.334
PM7_LUMO_Energy_ev-9.768
PM7_COSMO_Area_square_ang1240.26
PM7_COSMO_Volue_cubic_ang1825.08
PM7_Electron_Affinity_ev9.768
PM7_Ionization_Energy_ev14.334
PM7_Energy_Gap_ev4.566
PM7_Global_Hardness_ev2.283
PM7_Global_Softness_ev0.43802014892685065
PM7_Chemical_Potential_ev-12.051
PM7_Electronigativity_ev12.051
PM7_Back_Donation_Energy_ev-0.57075
PM7_Electrophilicity_ev31.806088699080156
OPENEYE_Name(2~{S})-2-[[(2~{S})-2-[[(2~{S})-2-[[(2~{S})-5-[[amino(azaniumylidene)methyl]amino]-2-[[(2~{S})-5-[[amino(azaniumylidene)methyl]amino]-2-[[(2~{S})-5-[[amino(azaniumylidene)methyl]amino]-2-[[(2~{S})-5-[[amino(azaniumylidene)methyl]amino]-2-[[(2~{S})-5-[[amino(azaniumylidene)methyl]amino]-2-azaniumyl-pentanoyl]amino]pentanoyl]amino]pentanoyl]amino]pentanoyl]amino]pentanoyl]amino]-3,3-diphenyl-propanoyl]amino]-3,3-diphenyl-propanoyl]amino]-3,3-diphenyl-propanoate
SMILESc1ccc(cc1)C(c2ccccc2)C(C(=O)NC(C(=O)NC(C(=O)[O-])C(c3ccccc3)c4ccccc4)C(c5ccccc5)c6ccccc6)NC(=O)C(CCCNC(=[NH2+])N)NC(=O)C(CCCNC(=[NH2+])N)NC(=O)C(CCCNC(=[NH2+])N)NC(=O)C(CCCNC(=[NH2+])N)NC(=O)C(CCCNC(=[NH2+])N)[NH3+]
Canonical_SMILESNC(=[NH2])NCCC[C@@H](C(=O)N[C@H](C(=O)N[C@@H](C(c1ccccc1)c1ccccc1)C(=O)N[C@@H](C(c1ccccc1)c1ccccc1)C(=O)N[C@@H](C(c1ccccc1)c1ccccc1)C(=O)O)CCCNC(=[NH2])N)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CCCNC(=[NH2])N)[NH3+])CCCNC(=[NH2])N)CCCNC(=[NH2])N
InChI1/C75H101N23O9/c76-52(36-19-41-87-71(77)78)63(99)92-53(37-20-42-88-72(79)80)64(100)93-54(38-21-43-89-73(81)82)65(101)94-55(39-22-44-90-74(83)84)66(102)95-56(40-23-45-91-75(85)86)67(103)96-60(57(46-24-7-1-8-25-46)47-26-9-2-10-27-47)68(104)97-61(58(48-28-11-3-12-29-48)49-30-13-4-14-31-49)69(105)98-62(70(106)107)59(50-32-15-5-16-33-50)51-34-17-6-18-35-51/h1-18,24-35,52-62H,19-23,36-45,76H2,(H,92,99)(H,93,100)(H,94,101)(H,95,102)(H,96,103)(H,97,104)(H,98,105)(H,106,107)(H4,77,78,87)(H4,79,80,88)(H4,81,82,89)(H4,83,84,90)(H4,85,86,91)/p+5/fC75H106N23O9/h76,87-98H,77-86H2/q+5
InChI_3D1S/C75H106N23O9/c76-52(36-19-41-87-71(77)78)63(99)92-53(37-20-42-88-72(79)80)64(100)93-54(38-21-43-89-73(81)82)65(101)94-55(39-22-44-90-74(83)84)66(102)95-56(40-23-45-91-75(85)86)67(103)96-60(57(46-24-7-1-8-25-46)47-26-9-2-10-27-47)68(104)97-61(58(48-28-11-3-12-29-48)49-30-13-4-14-31-49)69(105)98-62(70(106)107)59(50-32-15-5-16-33-50)51-34-17-6-18-35-51/h1-18,24-35,52-62,87-91H,19-23,36-45,76-86H2,(H,92,99)(H,93,100)(H,94,101)(H,95,102)(H,96,103)(H,97,104)(H,98,105)(H,106,107)/p+1/t52-,53-,54-,55-,56-,60-,61-,62-/m0/s1
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DuplicatesCHEMBL5196527_s0_p7
mol2_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196527_s0_p7.mol2
pdbqt_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196527_s0_p7.pdbqt
sdf_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196527_s0_p7.sdf