CHEMBL100417_s0_p7 (443) |
Formula | C20H21ClN6O4 |
MW | 444.88 |
InChIKey | KGFVCXSYUNKTSY-IVBCMZMJNA-N |
Entry_Date | 2023-09-01 |
Net_Charge | 0 |
Number_Atoms | 53 |
Number_Heavy_Atoms | 31 |
Number_Rings | 3 |
Number_Bonds | 55 |
Rotat_Bonds | 10 |
Unbranched_Chain | 1 |
Chiral_Centers | 2 |
ONatoms | 10 |
HB_Donor | 4 |
HB_Acceptor | 5 |
OpenEye_HB_Donors | 6 |
OpenEye_HB_Acceptors | 5 |
Lipinski_HB_Donors | 4 |
Lipinski_HB_Acceptors | 10 |
Lipinski_Violations | 0 |
XLogP3 | 0 |
XLogP | -0.49 |
logP | 3.2686 |
PSA | 163.67 |
MR | 119.144 |
ABS | 0.55 |
Solubility | soluble |
Aggregator | Pass |
PM7_Heat_of_Formation_kcal_per_mol | -90.62133 |
PM7_Total_Energy_ev | -5304.97619 |
PM7_Electronic_Energy_ev | -46806.48286 |
PM7_Dipole_Debye | 14.10526 |
PM7_Point_Group | C1 |
PM7_HOMO_Energy_ev | -9.032 |
PM7_LUMO_Energy_ev | -0.981 |
PM7_COSMO_Area_square_ang | 394.77 |
PM7_COSMO_Volue_cubic_ang | 492.29 |
PM7_Electron_Affinity_ev | 0.981 |
PM7_Ionization_Energy_ev | 9.032 |
PM7_Energy_Gap_ev | 8.051 |
PM7_Global_Hardness_ev | 4.0255 |
PM7_Global_Softness_ev | 0.24841634579555336 |
PM7_Chemical_Potential_ev | -5.0065 |
PM7_Electronigativity_ev | 5.0065 |
PM7_Back_Donation_Energy_ev | -1.006375 |
PM7_Electrophilicity_ev | 3.113283101478077 |
OPENEYE_Name | (3~{S})-3-[[(3~{R})-1-[5-[[amino(azaniumylidene)methyl]amino]-2-chloro-phenyl]-5-oxo-pyrrolidine-3-carbonyl]amino]-3-(3-pyridyl)propanoate |
SMILES | c1cc(cnc1)C(CC(=O)[O-])NC(=O)C2CC(=O)N(C2)c3cc(ccc3Cl)NC(=[NH2+])N |
Canonical_SMILES | NC(=[NH2])Nc1ccc(c(c1)N1C[C@@H](CC1=O)C(=O)N[C@H](c1cccnc1)CC(=O)O)Cl |
InChI | 1/C20H21ClN6O4/c21-14-4-3-13(25-20(22)23)7-16(14)27-10-12(6-17(27)28)19(31)26-15(8-18(29)30)11-2-1-5-24-9-11/h1-5,7,9,12,15H,6,8,10H2,(H,26,31)(H,29,30)(H4,22,23,25)/f/h25-26H,22-23H2 |
InChI_3D | 1S/C20H22ClN6O4/c21-14-4-3-13(25-20(22)23)7-16(14)27-10-12(6-17(27)28)19(31)26-15(8-18(29)30)11-2-1-5-24-9-11/h1-5,7,9,12,15,25H,6,8,10,22-23H2,(H,26,31)(H,29,30)/t12-,15+/m1/s1 |
AuxInfo | 1/1/N:1,2,3,4,6,16,5,19,7,17,8,18,10,11,20,9,12,14,13,15,31,22,24,21,25,26,23,27,29,30,28/E:(22,23)(29,30)/F:m/E:m/rA:52cCCCCCCCCCCCCCCCCCCCCNN+NNNNOOOO-ClHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;;s1;;s2d7;s5;s3d5;s4d9;;;;;s12;;s13s16s17;s14;s8s19;d6s7;d15;s9s12s17;s15;s10s15;s13s20;d12;d13;d14;s14;s11;s1;s2;s3;s4;s5;s6;s7;s16;s16;s17;s17;s18;s19;s19;s20;s22;s24;s24;s25;s26;s22;/rC:-.8675,.4975,0;;8.4003,2.1536,0;8.7094,1.1971,0;6.7494,1.6202,0;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;7.0584,.6636,0;7.4219,2.3603,0;8.04,.4473,0;6.5875,-1.0563,0;4.1138,-.3822,0;1.3793,-2.1103,0;7.5542,4.7676,0;5.7213,-1.5559,0;5.3871,.0313,0;4.9791,-.8835,0;1.8805,-1.245,0;2.3818,-.3797,0;0,2.0104,0;8.532,4.558,0;6.3859,-.0764,0;7.2467,5.7191,0;6.8838,4.0255,0;3.2471,-.881,0;7.4996,-1.4662,0;4.1153,.6178,0;1.878,-2.977,0;.3793,-2.1088,0;8.3475,-.5043,0;-1.3001,.2469,0;0,-.5,0;8.735,2.5251,0;9.1986,1.0938,0;6.2606,1.7256,0;-1.3012,1.7514,0;1.3012,1.7514,0;5.349,-1.8896,0;6.0147,-1.9608,0;5.492,.5201,0;4.9118,.1864,0;4.6843,-1.2873,0;2.3132,-1.4956,0;1.4479,-.9944,0;2.6324,.053,0;8.6857,4.0823,0;7.5819,6.0901,0;6.7578,5.8239,0;6.3949,4.1303,0;3.2463,-1.381,0;8.8672,4.9291,0; |
Duplicates | CHEMBL100417_s0_p7 |
mol2_Path | /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100417_s0_p7.mol2 |
pdbqt_Path | /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100417_s0_p7.pdbqt |
sdf_Path | /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100417_s0_p7.sdf |