CHEMBL100340_s0 (363) |
Formula | C24H29N5O3 |
MW | 435.52 |
InChIKey | KCNFJCRMUHVBER-UHFFFAOYNA-N |
Entry_Date | 2023-09-01 |
Net_Charge | 0 |
Number_Atoms | 61 |
Number_Heavy_Atoms | 32 |
Number_Rings | 3 |
Number_Bonds | 63 |
Rotat_Bonds | 9 |
Unbranched_Chain | 2 |
Chiral_Centers | 2 |
ONatoms | 8 |
HB_Donor | 0 |
HB_Acceptor | 4 |
OpenEye_HB_Donors | 0 |
OpenEye_HB_Acceptors | 5 |
Lipinski_HB_Donors | 0 |
Lipinski_HB_Acceptors | 8 |
Lipinski_Violations | 0 |
XLogP3 | 0 |
XLogP | 1.23 |
logP | 2.80428 |
PSA | 89.77 |
MR | 127.56 |
ABS | 0.55 |
Solubility | soluble |
Aggregator | Pass |
PM7_Heat_of_Formation_kcal_per_mol | -28.55001 |
PM7_Total_Energy_ev | -5154.98257 |
PM7_Electronic_Energy_ev | -45988.60421 |
PM7_Dipole_Debye | 5.68822 |
PM7_Point_Group | C1 |
PM7_HOMO_Energy_ev | -9.152 |
PM7_LUMO_Energy_ev | -0.63 |
PM7_COSMO_Area_square_ang | 459.18 |
PM7_COSMO_Volue_cubic_ang | 540.42 |
PM7_Electron_Affinity_ev | 0.63 |
PM7_Ionization_Energy_ev | 9.152 |
PM7_Energy_Gap_ev | 8.522 |
PM7_Global_Hardness_ev | 4.261 |
PM7_Global_Softness_ev | 0.2346866932644919 |
PM7_Chemical_Potential_ev | -4.891 |
PM7_Electronigativity_ev | 4.891 |
PM7_Back_Donation_Energy_ev | -1.06525 |
PM7_Electrophilicity_ev | 2.8070735742783386 |
OPENEYE_Name | methyl ~{N}-[(1~{R})-3-[4-[(~{S})-cyano-(2-methyl-3-pyridyl)methyl]piperazin-1-yl]-3-oxo-1-phenyl-propyl]-~{N}-methyl-carbamate |
SMILES | C(#N)C(c1cccnc1C)N2CCN(CC2)C(=O)CC(c3ccccc3)N(C(=O)OC)C |
Canonical_SMILES | COC(=O)N([C@@H](c1ccccc1)CC(=O)N1CCN(CC1)[C@@H](c1cccnc1C)C#N)C |
InChI | 1/C24H29N5O3/c1-18-20(10-7-11-26-18)22(17-25)28-12-14-29(15-13-28)23(30)16-21(27(2)24(31)32-3)19-8-5-4-6-9-19/h4-11,21-22H,12-16H2,1-3H3 |
InChI_3D | 1S/C24H29N5O3/c1-18-20(10-7-11-26-18)22(17-25)28-12-14-29(15-13-28)23(30)16-21(27(2)24(31)32-3)19-8-5-4-6-9-19/h4-11,21-22H,12-16H2,1-3H3/t21-,22-/m1/s1 |
AuxInfo | 1/0/N:19,20,21,2,3,4,5,6,7,8,9,17,18,15,16,22,1,12,10,11,24,23,13,14,25,26,29,28,27,30,31,32/E:(5,6)(8,9)(12,13)(14,15)/rA:61cCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;s2;;s3;d4;d5;s5;d6s7;s8;d11;;;;;s15;s16;s12;;;s13;s1s11;s10s22;t1;d9s12;s13s15s16;s17s18s23;s14s20s24;d13;d14;s14s21;s2;s3;s4;s5;s6;s7;s8;s9;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s23;s24;/rC:1.2315,-.8691,0;5.7098,1.867,0;6.7099,1.8684,0;5.206,1.0031,0;-.8675,.4975,0;7.2112,.9972,0;5.7074,.1319,0;;-.8675,1.5027,0;6.7125,.1245,0;.8675,.4975,0;.8675,1.5027,0;5.8518,-2.3898,0;9.084,-2.2605,0;4.3417,-.5126,0;3.4722,-2.0138,0;3.472,-.0088,0;2.6024,-1.51,0;2.3856,2.3732,0;7.5828,-3.1244,0;10.5828,-3.1287,0;6.7185,-1.8911,0;1.7328,-.0038,0;7.5853,-1.3923,0;.7303,-1.7344,0;0,2.0104,0;4.3375,-1.5126,0;2.5981,-.505,0;8.084,-2.2591,0;5.8503,-3.3898,0;9.5853,-1.3952,0;9.5828,-3.1273,0;5.4605,2.3004,0;6.9599,2.3014,0;4.706,1.0046,0;-1.3001,.2469,0;7.7112,.9979,0;5.4555,-.3001,0;0,-.5,0;-1.3012,1.7514,0;4.8339,-.6011,0;4.5139,-.0432,0;3.1506,-2.3966,0;3.7937,-2.3967,0;3.7947,.3731,0;3.1527,.3759,0;2.1098,-1.4243,0;2.4317,-1.9799,0;2.1369,2.807,0;2.8194,2.6219,0;2.6343,1.9395,0;8.0154,-3.375,0;7.1501,-2.8738,0;7.3322,-3.557,0;10.5821,-3.6287,0;10.5835,-2.6287,0;11.0828,-3.1295,0;6.4692,-1.4577,0;6.9679,-2.3245,0;1.9834,.4289,0;8.0187,-1.143,0; |
Duplicates | CHEMBL100340_s0 |
mol2_Path | /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100340_s0.mol2 |
pdbqt_Path | /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100340_s0.pdbqt |
sdf_Path | /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100340_s0.sdf |