CHEMBL100139_p0 (149) |
Formula | C21H32N4O4 |
MW | 404.51 |
InChIKey | NPMBPMKTHBEBSZ-PDJAEHLQNA-N |
Entry_Date | 2023-09-01 |
Net_Charge | 0 |
Number_Atoms | 61 |
Number_Heavy_Atoms | 29 |
Number_Rings | 2 |
Number_Bonds | 62 |
Rotat_Bonds | 12 |
Unbranched_Chain | 5 |
Chiral_Centers | 0 |
ONatoms | 8 |
HB_Donor | 2 |
HB_Acceptor | 3 |
OpenEye_HB_Donors | 2 |
OpenEye_HB_Acceptors | 4 |
Lipinski_HB_Donors | 2 |
Lipinski_HB_Acceptors | 8 |
Lipinski_Violations | 0 |
XLogP3 | 0 |
XLogP | 1.88 |
logP | 2.6573 |
PSA | 90.98 |
MR | 119.81 |
ABS | 0.55 |
Solubility | soluble |
Aggregator | Pass |
PM7_Heat_of_Formation_kcal_per_mol | -158.85635 |
PM7_Total_Energy_ev | -4938.46097 |
PM7_Electronic_Energy_ev | -39977.52169 |
PM7_Dipole_Debye | 3.4818 |
PM7_Point_Group | C1 |
PM7_HOMO_Energy_ev | -9.075 |
PM7_LUMO_Energy_ev | -0.503 |
PM7_COSMO_Area_square_ang | 459.63 |
PM7_COSMO_Volue_cubic_ang | 506.73 |
PM7_Electron_Affinity_ev | 0.503 |
PM7_Ionization_Energy_ev | 9.075 |
PM7_Energy_Gap_ev | 8.572 |
PM7_Global_Hardness_ev | 4.286 |
PM7_Global_Softness_ev | 0.2333177788147457 |
PM7_Chemical_Potential_ev | -4.789 |
PM7_Electronigativity_ev | 4.789 |
PM7_Back_Donation_Energy_ev | -1.0715 |
PM7_Electrophilicity_ev | 2.67551574895007 |
OPENEYE_Name | butyl 4-[[4-[2-(isopropylamino)-2-oxo-ethyl]piperazine-1-carbonyl]amino]benzoate |
SMILES | c1cc(ccc1C(=O)OCCCC)NC(=O)N2CCN(CC2)CC(=O)NC(C)C |
Canonical_SMILES | CCCCOC(=O)c1ccc(cc1)NC(=O)N1CCN(CC1)CC(=O)NC(C)C |
InChI | 1/C21H32N4O4/c1-4-5-14-29-20(27)17-6-8-18(9-7-17)23-21(28)25-12-10-24(11-13-25)15-19(26)22-16(2)3/h6-9,16H,4-5,10-15H2,1-3H3,(H,22,26)(H,23,28)/f/h22-23H |
InChI_3D | 1S/C21H32N4O4/c1-4-5-14-29-20(27)17-6-8-18(9-7-17)23-21(28)25-12-10-24(11-13-25)15-19(26)22-16(2)3/h6-9,16H,4-5,10-15H2,1-3H3,(H,22,26)(H,23,28) |
AuxInfo | 1/1/N:14,15,16,18,19,1,2,3,4,12,13,10,11,20,17,21,5,6,8,7,9,25,24,23,22,27,26,28,29/E:(2,3)(6,7)(8,9)(10,11)(12,13)/F:m/E:m/rA:61nCCCCCCCCCCCCCCCCCCCCCNNNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;s5;;;;;s10;s11;;;;s8;s14;s18;s19;s15s16;s9s10s11;s12s13s17;s6s9;s8s21;d7;d8;d9;s7s20;s1;s2;s3;s4;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s24;s25;/rC:.8659,-4.5105,0;2.6009,-4.5105,0;.8659,-3.5053,0;2.6009,-3.5053,0;1.7334,-5.008,0;1.7334,-2.9976,0;1.7334,-6.008,0;.8674,3.5126,0;.8674,-1.4976,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;5.5994,-7.508,0;.7334,5.0126,0;2.7334,5.0126,0;.8674,2.5126,0;4.5994,-7.508,0;3.5994,-7.508,0;2.5994,-7.508,0;1.7334,5.0126,0;.8674,-.4976,0;.8674,1.5126,0;1.7334,-1.9976,0;1.7334,4.0126,0;.8674,-6.508,0;.0014,4.0126,0;.0014,-1.9976,0;2.5994,-6.508,0;.4333,-4.7611,0;3.0336,-4.7611,0;.4322,-3.2566,0;3.0347,-3.2566,0;-.1701,-.4702,0;-.4925,.0864,0;2.2273,.0864,0;1.9049,-.4702,0;-.4922,.9173,0;-.1728,1.4743,0;1.9076,1.4743,0;2.227,.9173,0;5.5994,-7.008,0;5.5994,-8.008,0;6.0994,-7.508,0;.7334,4.5126,0;.7334,5.5126,0;.2334,5.0126,0;2.7334,4.5126,0;2.7334,5.5126,0;3.2334,5.0126,0;1.3674,2.5126,0;.3674,2.5126,0;4.5994,-8.008,0;4.5994,-7.008,0;3.5994,-8.008,0;3.5994,-7.008,0;2.0994,-7.508,0;2.5994,-8.008,0;1.7334,5.5126,0;2.1664,-1.7476,0;2.1664,3.7626,0; |
Duplicates | CHEMBL100139_p0 |
mol2_Path | /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100139_p0.mol2 |
pdbqt_Path | /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100139_p0.pdbqt |
sdf_Path | /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100139_p0.sdf |