CHEMBL100139_p7 (150) |
Formula | C21H33N4O4 |
MW | 405.52 |
InChIKey | NPMBPMKTHBEBSZ-PQCYQZOBNA-O |
Entry_Date | 2023-09-01 |
Net_Charge | 1 |
Number_Atoms | 62 |
Number_Heavy_Atoms | 29 |
Number_Rings | 2 |
Number_Bonds | 63 |
Rotat_Bonds | 12 |
Unbranched_Chain | 5 |
Chiral_Centers | 0 |
ONatoms | 8 |
HB_Donor | 3 |
HB_Acceptor | 3 |
OpenEye_HB_Donors | 3 |
OpenEye_HB_Acceptors | 3 |
Lipinski_HB_Donors | 3 |
Lipinski_HB_Acceptors | 8 |
Lipinski_Violations | 0 |
XLogP3 | 0 |
XLogP | 1.88 |
logP | 2.8715 |
PSA | 92.18 |
MR | 120.773 |
ABS | 0.55 |
Solubility | soluble |
Aggregator | Pass |
PM7_Heat_of_Formation_kcal_per_mol | -19.73299 |
PM7_Total_Energy_ev | -4945.73823 |
PM7_Electronic_Energy_ev | -40384.63595 |
PM7_Dipole_Debye | 20.83948 |
PM7_Point_Group | C1 |
PM7_HOMO_Energy_ev | -11.5 |
PM7_LUMO_Energy_ev | -4.132 |
PM7_COSMO_Area_square_ang | 463.15 |
PM7_COSMO_Volue_cubic_ang | 513 |
PM7_Electron_Affinity_ev | 4.132 |
PM7_Ionization_Energy_ev | 11.5 |
PM7_Energy_Gap_ev | 7.368 |
PM7_Global_Hardness_ev | 3.684 |
PM7_Global_Softness_ev | 0.2714440825190011 |
PM7_Chemical_Potential_ev | -7.816 |
PM7_Electronigativity_ev | 7.816 |
PM7_Back_Donation_Energy_ev | -0.921 |
PM7_Electrophilicity_ev | 8.291239956568948 |
OPENEYE_Name | butyl 4-[[4-[2-(isopropylamino)-2-oxo-ethyl]piperazin-4-ium-1-carbonyl]amino]benzoate |
SMILES | c1cc(ccc1C(=O)OCCCC)NC(=O)N2CC[NH+](CC2)CC(=O)NC(C)C |
Canonical_SMILES | CCCCOC(=O)c1ccc(cc1)NC(=O)N1CC[NH+](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)/p+1/fC21H33N4O4/h22-24H/q+1 |
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)/p+1 |
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:62nCCCCCCCCCCCCCCCCCCCCCNN+NNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s23;/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;-.9043,3.6158,0;.8674,-1.4976,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;5.5994,-7.508,0;-1.7682,4.8493,0;-3.2979,3.5608,0;-.2601,2.851,0;4.5994,-7.508,0;3.5994,-7.508,0;2.5994,-7.508,0;-2.5331,4.2051,0;.8674,-.4976,0;.8674,1.5126,0;1.7334,-1.9976,0;-1.8888,3.4403,0;.8674,-6.508,0;-.5641,4.5562,0;.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;-2.0904,5.2317,0;-1.4461,4.4669,0;-1.3858,5.1715,0;-2.9757,3.1784,0;-3.62,3.9432,0;-3.6803,3.2387,0;-.6425,2.5289,0;.1223,3.1731,0;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;-2.8552,4.5875,0;2.1664,-1.7476,0;-2.0589,2.9701,0;1.1895,1.895,0; |
Duplicates | CHEMBL100139_p7 |
mol2_Path | /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100139_p7.mol2 |
pdbqt_Path | /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100139_p7.pdbqt |
sdf_Path | /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100139_p7.sdf |