CHEMBL100401_p7 (424) |
Formula | C31H37N3O6 |
MW | 547.65 |
InChIKey | LXAUKCJMLZTEBM-MJHPXVFFNA-N |
Entry_Date | 2023-09-01 |
Net_Charge | 0 |
Number_Atoms | 78 |
Number_Heavy_Atoms | 40 |
Number_Rings | 4 |
Number_Bonds | 81 |
Rotat_Bonds | 16 |
Unbranched_Chain | 4 |
Chiral_Centers | 0 |
ONatoms | 9 |
HB_Donor | 3 |
HB_Acceptor | 3 |
OpenEye_HB_Donors | 2 |
OpenEye_HB_Acceptors | 3 |
Lipinski_HB_Donors | 2 |
Lipinski_HB_Acceptors | 9 |
Lipinski_Violations | 1 |
XLogP3 | 0 |
XLogP | 4.13 |
logP | 5.0723 |
PSA | 101.77 |
MR | 162.683 |
ABS | 0.55 |
Solubility | very |
Aggregator | Pass |
PM7_Heat_of_Formation_kcal_per_mol | -160.29691 |
PM7_Total_Energy_ev | -6635.835 |
PM7_Electronic_Energy_ev | -69224.00153 |
PM7_Dipole_Debye | 10.94321 |
PM7_Point_Group | C1 |
PM7_HOMO_Energy_ev | -8.388 |
PM7_LUMO_Energy_ev | -0.114 |
PM7_COSMO_Area_square_ang | 506.02 |
PM7_COSMO_Volue_cubic_ang | 668.22 |
PM7_Electron_Affinity_ev | 0.114 |
PM7_Ionization_Energy_ev | 8.388 |
PM7_Energy_Gap_ev | 8.274 |
PM7_Global_Hardness_ev | 4.137 |
PM7_Global_Softness_ev | 0.24172105390379503 |
PM7_Chemical_Potential_ev | -4.251 |
PM7_Electronigativity_ev | 4.251 |
PM7_Back_Donation_Energy_ev | -1.03425 |
PM7_Electrophilicity_ev | 2.184070703408267 |
OPENEYE_Name | 4-[2-[[4-[3-[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]propoxy]benzoyl]amino]phenoxy]butanoate |
SMILES | c1ccc(c(c1)N2CC[NH+](CC2)CCCOc3ccc(cc3)C(=O)Nc4ccccc4OCCCC(=O)[O-])OC |
Canonical_SMILES | COc1ccccc1N1CC[NH+](CC1)CCCOc1ccc(cc1)C(=O)Nc1ccccc1OCCCC(=O)O |
InChI | 1/C31H37N3O6/c1-38-29-11-5-3-9-27(29)34-20-18-33(19-21-34)17-7-23-39-25-15-13-24(14-16-25)31(37)32-26-8-2-4-10-28(26)40-22-6-12-30(35)36/h2-5,8-11,13-16H,6-7,12,17-23H2,1H3,(H,32,37)(H,35,36)/f/h32-33H |
InChI_3D | 1S/C31H37N3O6/c1-38-29-11-5-3-9-27(29)34-20-18-33(19-21-34)17-7-23-39-25-15-13-24(14-16-25)31(37)32-26-8-2-4-10-28(26)40-22-6-12-30(35)36/h2-5,8-11,13-16H,6-7,12,17-23H2,1H3,(H,32,37)(H,35,36)/p+1 |
AuxInfo | 1/1/N:25,2,1,4,3,27,28,8,7,10,9,26,5,6,11,12,29,23,24,21,22,30,31,13,16,15,14,18,17,20,19,34,33,32,36,37,35,38,39,40/E:(13,14)(15,16)(18,19)(20,21)(35,36)/F:m/E:m/rA:77nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNN+NOOO-OOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;s1;s2;s3;s4;d5;s6;s5d6;d7;d8;s11d12;d9s14;d10s15;s13;;;;s21;s22;;s20;s26;;s28;s27;s28;s14s21s22;s23s24s29;s15s19;d19;d20;s20;s17s25;s16s31;s18s30;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s34;s33;/rC:1.7395,-2.9977,0;-1.4422,12.329,0;.8763,-3.5027,0;-.4588,12.5103,0;-.5222,7.2133,0;-2.1537,7.8036,0;1.7394,-1.9976,0;-1.7824,11.3886,0;.0043,-3.0027,0;.1911,11.7435,0;-.8642,6.2681,0;-2.4957,6.8583,0;-1.1687,7.9763,0;.8674,-1.4976,0;-1.1325,10.6218,0;-1.8526,6.0858,0;-.0046,-1.9976,0;-.1425,10.7953,0;-.8285,8.9166,0;4.4398,10.7462,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;-1.7366,-2.0027,0;3.4559,10.5677,0;2.4719,10.3893,0;-.9043,3.6158,0;-.2601,2.851,0;1.488,10.2108,0;-1.5486,4.3806,0;.8674,-.4976,0;.8674,1.5126,0;-1.4727,9.6814,0;.156,9.0921,0;5.0864,9.9833,0;4.7773,11.6875,0;-.8721,-1.5002,0;-2.1928,5.1454,0;.504,10.0324,0;2.1732,-3.2464,0;-1.7655,12.7105,0;.8785,-4.0027,0;-.2907,12.9812,0;-.0301,7.3018,0;-2.4753,8.1864,0;2.172,-1.747,0;-2.2745,11.3001,0;-.4272,-3.2553,0;.6828,11.8341,0;-.5409,5.8866,0;-2.9882,6.772,0;-.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;-1.4853,-2.435,0;-1.9879,-1.5704,0;-2.1689,-2.254,0;3.5451,10.0758,0;3.3667,11.0597,0;2.5612,9.8973,0;2.3827,10.8813,0;-1.2867,3.2937,0;-.5219,3.9379,0;.1223,3.1731,0;-.6425,2.5289,0;1.5772,9.7189,0;1.3988,10.7028,0;-1.931,4.0585,0;-1.1662,4.7027,0;-1.965,9.5936,0;1.1895,1.895,0; |
Duplicates | CHEMBL100401_p7 |
mol2_Path | /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100401_p7.mol2 |
pdbqt_Path | /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100401_p7.pdbqt |
sdf_Path | /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100401_p7.sdf |