CompChem-Database: details for selected entry

ChEBI4727_s0_p7 (1907)

FormulaC69H120N23O13
MW1479.85
InChIKeyZIHYAUCIMOSJIH-YEWWAFDWNA-S
Entry_Date2023-11-01
Net_Charge5
Number_Atoms225
Number_Heavy_Atoms105
Number_Rings3
Number_Bonds227
Rotat_Bonds63
Unbranched_Chain5
Chiral_Centers11
ONatoms36
HB_Donor20
HB_Acceptor13
OpenEye_HB_Donors34
OpenEye_HB_Acceptors12
Lipinski_HB_Donors23
Lipinski_HB_Acceptors36
Lipinski_Violations3
XLogP30
XLogP-4.37
logP3.4779
PSA622.12
MR403.049
ABS0.17
Solubilitymoderately
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol303.02863
PM7_Total_Energy_ev-18183.42253
PM7_Electronic_Energy_ev-323708.14601
PM7_Dipole_Debye56.35512
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-15.248
PM7_LUMO_Energy_ev-7.904
PM7_COSMO_Area_square_ang1383.38
PM7_COSMO_Volue_cubic_ang1878.49
PM7_Electron_Affinity_ev7.904
PM7_Ionization_Energy_ev15.248
PM7_Energy_Gap_ev7.344
PM7_Global_Hardness_ev3.672
PM7_Global_Softness_ev0.27233115468409586
PM7_Chemical_Potential_ev-11.576
PM7_Electronigativity_ev11.576
PM7_Back_Donation_Energy_ev-0.918
PM7_Electrophilicity_ev18.246701525054466
OPENEYE_Name[amino-[[(4~{R})-5-[[(1~{R})-4-[[amino(azaniumylidene)methyl]amino]-1-[[(1~{S},2~{S})-1-[[(1~{R})-4-[[amino(azaniumylidene)methyl]amino]-1-[(2~{S})-2-[[(1~{S})-5-azaniumyl-1-[[(1~{S})-1-carbamoyl-3-methyl-butyl]carbamoyl]pentyl]carbamoyl]pyrrolidine-1-carbonyl]butyl]carbamoyl]-2-methyl-butyl]carbamoyl]butyl]amino]-4-[[(2~{R})-2-[[(2~{R})-2-[[2-[[2-[[(2~{R})-2-azaniumyl-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]acetyl]amino]-3-phenyl-propanoyl]amino]-4-methyl-pentanoyl]amino]-5-oxo-pentyl]amino]methylene]ammonium
SMILESc1ccc(cc1)CC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N2CCCC2C(=O)NC(C(=O)NC(C(=O)N)CC(C)C)CCCC[NH3+])CCCNC(=[NH2+])N)C(C)CC)CCCNC(=[NH2+])N)CCCNC(=[NH2+])N)CC(C)C)NC(=O)CNC(=O)CNC(=O)C(Cc3ccc(cc3)O)[NH3+]
Canonical_SMILES[NH3+]CCCC[C@@H](C(=O)N[C@H](C(=O)N)CC(C)C)NC(=O)[C@@H]1CCCN1C(=O)[C@H](NC(=O)[C@H]([C@H](CC)C)NC(=O)[C@H](NC(=O)[C@H](NC(=O)[C@H](NC(=O)[C@@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@@H](Cc1ccc(cc1)O)[NH3+])CC(C)C)CCCNC(=[NH2])N)CCCNC(=[NH2])N)CCCNC(=[NH2])N
InChI1/C69H115N23O13/c1-7-41(6)56(65(104)88-49(22-15-31-81-69(77)78)66(105)92-32-16-23-53(92)64(103)87-46(19-11-12-28-70)60(99)89-50(57(72)96)33-39(2)3)91-61(100)48(21-14-30-80-68(75)76)85-59(98)47(20-13-29-79-67(73)74)86-62(101)51(34-40(4)5)90-63(102)52(36-42-17-9-8-10-18-42)84-55(95)38-82-54(94)37-83-58(97)45(71)35-43-24-26-44(93)27-25-43/h8-10,17-18,24-27,39-41,45-53,56,93H,7,11-16,19-23,28-38,70-71H2,1-6H3,(H2,72,96)(H,82,94)(H,83,97)(H,84,95)(H,85,98)(H,86,101)(H,87,103)(H,88,104)(H,89,99)(H,90,102)(H,91,100)(H4,73,74,79)(H4,75,76,80)(H4,77,78,81)/p+5/fC69H120N23O13/h70-71,79-91H,72-78H2/q+5
InChI_3D1S/C69H118N23O13/c1-7-41(6)56(65(104)88-49(22-15-31-81-69(77)78)66(105)92-32-16-23-53(92)64(103)87-46(19-11-12-28-70)60(99)89-50(57(72)96)33-39(2)3)91-61(100)48(21-14-30-80-68(75)76)85-59(98)47(20-13-29-79-67(73)74)86-62(101)51(34-40(4)5)90-63(102)52(36-42-17-9-8-10-18-42)84-55(95)38-82-54(94)37-83-58(97)45(71)35-43-24-26-44(93)27-25-43/h8-10,17-18,24-27,39-41,45-53,56,79-81,93H,7,11-16,19-23,28-38,70-71,73-78H2,1-6H3,(H2,72,96)(H,82,94)(H,83,97)(H,84,95)(H,85,98)(H,86,101)(H,87,103)(H,88,104)(H,89,99)(H,90,102)(H,91,100)/p+2/t41-,45+,46-,47+,48+,49+,50-,51+,52+,53-,56-/m0/s1
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DuplicatesChEBI4727_s0_p7
mol2_Path/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/ChEBI4727_s0_p7.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/ChEBI4727_s0_p7.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/ChEBI4727_s0_p7.sdf