CHEMBL100183_p0 (203) |
Formula | C10H19N3O2 |
MW | 213.28 |
InChIKey | IVWOENCQSRQYBB-QMLCPYSLNA-N |
Entry_Date | 2023-09-01 |
Net_Charge | 0 |
Number_Atoms | 34 |
Number_Heavy_Atoms | 15 |
Number_Rings | 1 |
Number_Bonds | 34 |
Rotat_Bonds | 4 |
Unbranched_Chain | 2 |
Chiral_Centers | 3 |
ONatoms | 5 |
HB_Donor | 2 |
HB_Acceptor | 1 |
OpenEye_HB_Donors | 4 |
OpenEye_HB_Acceptors | 3 |
Lipinski_HB_Donors | 2 |
Lipinski_HB_Acceptors | 5 |
Lipinski_Violations | 0 |
XLogP3 | 0 |
XLogP | -0.74 |
logP | 1.4331 |
PSA | 90.7 |
MR | 58.4548 |
ABS | 0.55 |
Solubility | highly |
Aggregator | Pass |
PM7_Heat_of_Formation_kcal_per_mol | -81.10376 |
PM7_Total_Energy_ev | -2634.32133 |
PM7_Electronic_Energy_ev | -16869.1013 |
PM7_Dipole_Debye | 2.90493 |
PM7_Point_Group | C1 |
PM7_HOMO_Energy_ev | -9.122 |
PM7_LUMO_Energy_ev | 0.817 |
PM7_COSMO_Area_square_ang | 257 |
PM7_COSMO_Volue_cubic_ang | 274.44 |
PM7_Electron_Affinity_ev | -0.817 |
PM7_Ionization_Energy_ev | 9.122 |
PM7_Energy_Gap_ev | 9.939 |
PM7_Global_Hardness_ev | 4.9695 |
PM7_Global_Softness_ev | 0.20122748767481638 |
PM7_Chemical_Potential_ev | -4.1525 |
PM7_Electronigativity_ev | 4.1525 |
PM7_Back_Donation_Energy_ev | -1.242375 |
PM7_Electrophilicity_ev | 1.7349085672602877 |
OPENEYE_Name | methyl (2~{S})-2-amino-2-[(1~{S},3~{S})-3-[(~{Z})-1-aminoethylideneamino]cyclopentyl]acetate |
SMILES | C(=NC1CCC(C1)C(C(=O)OC)N)(C)N |
Canonical_SMILES | COC(=O)[C@H]([C@H]1CC[C@@H](C1)/N=C(N)/C)N |
InChI | 1/C10H19N3O2/c1-6(11)13-8-4-3-7(5-8)9(12)10(14)15-2/h7-9H,3-5,12H2,1-2H3,(H2,11,13)/f/h11H2 |
InChI_3D | 1S/C10H19N3O2/c1-6(11)13-8-4-3-7(5-8)9(12)10(14)15-2/h7-9H,3-5,12H2,1-2H3,(H2,11,13)/t7-,8-,9-/m0/s1 |
AuxInfo | 1/1/N:8,9,3,4,5,1,6,7,10,2,12,13,11,14,15/F:m/rA:34cCCCCCCCCCCNNNOOHHHHHHHHHHHHHHHHHHH/rB:;;s3;;s3s5;s4s5;s1;;s2s6;w1s7;s1;s10;d2;s2s9;s3;s3;s4;s4;s5;s5;s6;s7;s8;s8;s8;s9;s9;s9;s10;s12;s12;s13;s13;/rC:-3.0303,1.134,0;1.6891,3.3321,0;;-1.0014,0,0;-.5007,1.5426,0;.3117,.9519,0;-1.3079,.9519,0;-2.9252,2.1285,0;1.6908,5.0641,0;1.1882,2.4666,0;-2.2217,.5457,0;-3.9441,.7279,0;2.0537,1.9657,0;2.6891,3.3311,0;1.19,4.1986,0;.4889,-.1047,0;-.0526,-.4972,0;-.9496,-.4973,0;-1.4907,-.1031,0;-.8361,1.9134,0;-.1665,1.9145,0;.7681,.7478,0;-1.5585,1.3846,0;-2.428,2.0759,0;-3.4224,2.1811,0;-2.8726,2.6257,0;1.2581,5.3146,0;2.1236,4.8137,0;1.9413,5.4969,0;.7555,2.717,0;-3.9967,.2306,0;-4.3485,1.022,0;2.487,2.2153,0;2.0532,1.4657,0; |
Duplicates | CHEMBL100183_p0;CHEMBL100505_p0;CHEMBL101445_p0;CHEMBL319093_p0 |
mol2_Path | /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100183_p0.mol2 |
pdbqt_Path | /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100183_p0.pdbqt |
sdf_Path | /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100183_p0.sdf |