CHEMBL5199761_p0 (2542756) |
Formula | C21H25ClN4O3 |
MW | 416.91 |
InChIKey | RBYBNYUBXXJJDY-ZGZFQTMPNA-N |
Entry_Date | 2023-10-01 |
Net_Charge | 0 |
Number_Atoms | 54 |
Number_Heavy_Atoms | 29 |
Number_Rings | 3 |
Number_Bonds | 56 |
Rotat_Bonds | 8 |
Unbranched_Chain | 2 |
Chiral_Centers | 0 |
ONatoms | 7 |
HB_Donor | 2 |
HB_Acceptor | 2 |
OpenEye_HB_Donors | 3 |
OpenEye_HB_Acceptors | 4 |
Lipinski_HB_Donors | 2 |
Lipinski_HB_Acceptors | 7 |
Lipinski_Violations | 0 |
XLogP3 | 0 |
XLogP | 1.73 |
logP | 3.8292 |
PSA | 87.9 |
MR | 117.953 |
ABS | 0.55 |
Solubility | soluble |
Aggregator | Pass |
PM7_Heat_of_Formation_kcal_per_mol | -80.60772 |
PM7_Total_Energy_ev | -4814.62023 |
PM7_Electronic_Energy_ev | -40332.88262 |
PM7_Dipole_Debye | 4.95131 |
PM7_Point_Group | C1 |
PM7_HOMO_Energy_ev | -9.007 |
PM7_LUMO_Energy_ev | -0.975 |
PM7_COSMO_Area_square_ang | 422.62 |
PM7_COSMO_Volue_cubic_ang | 488.62 |
PM7_Electron_Affinity_ev | 0.975 |
PM7_Ionization_Energy_ev | 9.007 |
PM7_Energy_Gap_ev | 8.032 |
PM7_Global_Hardness_ev | 4.016 |
PM7_Global_Softness_ev | 0.24900398406374502 |
PM7_Chemical_Potential_ev | -4.991 |
PM7_Electronigativity_ev | 4.991 |
PM7_Back_Donation_Energy_ev | -1.004 |
PM7_Electrophilicity_ev | 3.101354706175299 |
OPENEYE_Name | 4-[(4-chlorophenyl)carbamoyl-(2-morpholinoethyl)amino]-3-methyl-benzamide |
SMILES | c1cc(c(cc1C(=O)N)C)N(C(=O)Nc2ccc(cc2)Cl)CCN3CCOCC3 |
Canonical_SMILES | Clc1ccc(cc1)NC(=O)N(c1ccc(cc1C)C(=O)N)CCN1CCOCC1 |
InChI | 1/C21H25ClN4O3/c1-15-14-16(20(23)27)2-7-19(15)26(9-8-25-10-12-29-13-11-25)21(28)24-18-5-3-17(22)4-6-18/h2-7,14H,8-13H2,1H3,(H2,23,27)(H,24,28)/f/h24H,23H2 |
InChI_3D | 1S/C21H25ClN4O3/c1-15-14-16(20(23)27)2-7-19(15)26(9-8-25-10-12-29-13-11-25)21(28)24-18-5-3-17(22)4-6-18/h2-7,14H,8-13H2,1H3,(H2,23,27)(H,24,28) |
AuxInfo | 1/1/N:19,1,5,6,3,4,2,20,21,15,16,17,18,7,9,8,12,10,11,13,14,29,23,24,22,25,26,27,28/E:(3,4)(5,6)(10,11)(12,13)/F:m/E:m/rA:54nCCCCCCCCCCCCCCCCCCCCCNNNNOOOClHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;s4;;s1d7;s7;s3d4;s2d9;s5d6;s8;;;;s15;s16;s9;;s20;s15s16s20;s13;s10s14;s11s14s21;d13;d14;s17s18;s12;s1;s2;s3;s4;s5;s6;s7;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s19;s20;s20;s21;s21;s23;s23;s24;/rC:3.2595,-5.8802,0;2.389,-5.3776,0;-1.7277,-4.9975,0;-2.5952,-3.495,0;-2.5982,-5.5001,0;-3.4657,-3.9976,0;4.127,-4.3777,0;4.1241,-5.3777,0;3.2565,-3.8751,0;-1.7306,-3.9975,0;2.383,-4.3725,0;-3.4716,-5.0027,0;4.9901,-5.8777,0;.0015,-3.9975,0;;1.735,0,0;0,1.0052,0;1.735,1.0052,0;3.2594,-2.8751,0;.8675,-1.4975,0;.8675,-2.4975,0;.8675,-.4975,0;4.9901,-6.8777,0;-.8645,-3.4975,0;.8675,-3.4975,0;5.8562,-5.3777,0;.0015,-4.9975,0;.8675,1.5129,0;-4.3377,-5.5027,0;3.2602,-6.3802,0;1.9567,-5.6289,0;-1.2943,-5.2469,0;-2.5944,-2.995,0;-2.5967,-6.0001,0;-3.898,-3.7463,0;4.5604,-4.1283,0;-.1701,-.4702,0;-.4925,.0863,0;2.2275,.0863,0;1.9051,-.4702,0;-.4922,.9174,0;-.1729,1.4744,0;1.9079,1.4744,0;2.2272,.9174,0;2.7594,-2.8736,0;3.7594,-2.8765,0;3.2609,-2.3751,0;.3675,-1.4975,0;1.3675,-1.4975,0;.3675,-2.4975,0;1.3675,-2.4975,0;4.5571,-7.1277,0;5.4231,-7.1277,0;-.8645,-2.9975,0; |
Duplicates | CHEMBL5199761_p0 |
mol2_Path | /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199761_p0.mol2 |
pdbqt_Path | /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199761_p0.pdbqt |
sdf_Path | /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199761_p0.sdf |