CHEMBL100952_p7 (1003) |
Formula | C17H21N2O |
MW | 269.37 |
InChIKey | FPVKDWNGSLXDRY-UGVOXENLNA-O |
Entry_Date | 2023-09-01 |
Net_Charge | 1 |
Number_Atoms | 41 |
Number_Heavy_Atoms | 20 |
Number_Rings | 3 |
Number_Bonds | 43 |
Rotat_Bonds | 4 |
Unbranched_Chain | 1 |
Chiral_Centers | 0 |
ONatoms | 3 |
HB_Donor | 2 |
HB_Acceptor | 1 |
OpenEye_HB_Donors | 2 |
OpenEye_HB_Acceptors | 0 |
Lipinski_HB_Donors | 2 |
Lipinski_HB_Acceptors | 3 |
Lipinski_Violations | 0 |
XLogP3 | 0 |
XLogP | 2.31 |
logP | 2.9315 |
PSA | 27.91 |
MR | 90.1747 |
ABS | 0.55 |
Solubility | soluble |
Aggregator | Pass |
PM7_Heat_of_Formation_kcal_per_mol | 157.31276 |
PM7_Total_Energy_ev | -3032.11648 |
PM7_Electronic_Energy_ev | -22673.43647 |
PM7_Dipole_Debye | 4.60777 |
PM7_Point_Group | C1 |
PM7_HOMO_Energy_ev | -11.208 |
PM7_LUMO_Energy_ev | -3.82 |
PM7_COSMO_Area_square_ang | 304.26 |
PM7_COSMO_Volue_cubic_ang | 347.15 |
PM7_Electron_Affinity_ev | 3.82 |
PM7_Ionization_Energy_ev | 11.208 |
PM7_Energy_Gap_ev | 7.388 |
PM7_Global_Hardness_ev | 3.694 |
PM7_Global_Softness_ev | 0.2707092582566324 |
PM7_Chemical_Potential_ev | -7.514 |
PM7_Electronigativity_ev | 7.514 |
PM7_Back_Donation_Energy_ev | -0.9235 |
PM7_Electrophilicity_ev | 7.642148890092042 |
OPENEYE_Name | 2-(4-benzylpiperazin-4-ium-1-yl)phenol |
SMILES | c1ccc(cc1)C[NH+]2CCN(CC2)c3ccccc3O |
Canonical_SMILES | Oc1ccccc1N1CC[NH+](CC1)Cc1ccccc1 |
InChI | 1/C17H20N2O/c20-17-9-5-4-8-16(17)19-12-10-18(11-13-19)14-15-6-2-1-3-7-15/h1-9,20H,10-14H2/p+1/fC17H21N2O/h18H/q+1 |
InChI_3D | 1S/C17H20N2O/c20-17-9-5-4-8-16(17)19-12-10-18(11-13-19)14-15-6-2-1-3-7-15/h1-9,20H,10-14H2/p+1 |
AuxInfo | 1/1/N:1,2,3,4,5,6,7,8,9,15,16,13,14,17,10,11,12,19,18,20/E:(2,3)(6,7)(10,11)(12,13)/F:m/E:m/rA:41nCCCCCCCCCCCCCCCCCNN+OHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;s4;s5;d6s7;d8;d9s11;;;s13;s14;s10;s11s13s14;s15s16s17;s12;s1;s2;s3;s4;s5;s6;s7;s8;s9;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s20;s19;/rC:-2.1995,5.1534,0;-1.2156,5.3318,0;-2.5425,4.214,0;1.7395,-2.9977,0;.8763,-3.5027,0;-.5679,4.563,0;-1.8949,3.4452,0;1.7394,-1.9976,0;.0043,-3.0027,0;-.9043,3.6158,0;.8674,-1.4976,0;-.0046,-1.9976,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;-.2601,2.851,0;.8674,-.4976,0;.8674,1.5126,0;-.8721,-1.5002,0;-2.5217,5.5358,0;-1.0461,5.8022,0;-3.0349,4.1269,0;2.1732,-3.2464,0;.8785,-4.0027,0;-.076,4.6522,0;-2.0664,2.9755,0;2.172,-1.747,0;-.4272,-3.2553,0;-.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;.1223,3.1731,0;-.6425,2.5289,0;-1.3043,-1.7514,0;1.1895,1.895,0; |
Duplicates | CHEMBL100952_p7 |
mol2_Path | /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100952_p7.mol2 |
pdbqt_Path | /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100952_p7.pdbqt |
sdf_Path | /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100952_p7.sdf |