CHEMBL100429_p7 (452) |
Formula | C19H30NO2 |
MW | 304.45 |
InChIKey | QPWYZQIIZHEABR-GPMFORRQNA-O |
Entry_Date | 2023-09-01 |
Net_Charge | 1 |
Number_Atoms | 52 |
Number_Heavy_Atoms | 22 |
Number_Rings | 3 |
Number_Bonds | 54 |
Rotat_Bonds | 4 |
Unbranched_Chain | 2 |
Chiral_Centers | 3 |
ONatoms | 3 |
HB_Donor | 2 |
HB_Acceptor | 1 |
OpenEye_HB_Donors | 2 |
OpenEye_HB_Acceptors | 1 |
Lipinski_HB_Donors | 2 |
Lipinski_HB_Acceptors | 3 |
Lipinski_Violations | 0 |
XLogP3 | 0 |
XLogP | 3.18 |
logP | 3.4935 |
PSA | 33.9 |
MR | 95.5277 |
ABS | 0.55 |
Solubility | very |
Aggregator | Pass |
PM7_Heat_of_Formation_kcal_per_mol | 43.10727 |
PM7_Total_Energy_ev | -3509.92011 |
PM7_Electronic_Energy_ev | -30735.32376 |
PM7_Dipole_Debye | 7.99416 |
PM7_Point_Group | C1 |
PM7_HOMO_Energy_ev | -11.718 |
PM7_LUMO_Energy_ev | -3.252 |
PM7_COSMO_Area_square_ang | 322.92 |
PM7_COSMO_Volue_cubic_ang | 401.72 |
PM7_Electron_Affinity_ev | 3.252 |
PM7_Ionization_Energy_ev | 11.718 |
PM7_Energy_Gap_ev | 8.466 |
PM7_Global_Hardness_ev | 4.233 |
PM7_Global_Softness_ev | 0.23623907394283014 |
PM7_Chemical_Potential_ev | -7.485 |
PM7_Electronigativity_ev | 7.485 |
PM7_Back_Donation_Energy_ev | -1.05825 |
PM7_Electrophilicity_ev | 6.617673635719348 |
OPENEYE_Name | (1~{S},9~{R},10~{R})-10-[(2~{S})-2-methoxypropyl]-1,13,13-trimethyl-10-azoniatricyclo[7.3.1.0^{2,7}]trideca-2(7),3,5-trien-5-ol |
SMILES | c1cc(cc2c1C3(CC[NH+](C(C2)C3(C)C)CC(C)OC)C)O |
Canonical_SMILES | CO[C@H](C[N@H+]1CC[C@@]2(C([C@H]1Cc1c2ccc(c1)O)(C)C)C)C |
InChI | 1/C19H29NO2/c1-13(22-5)12-20-9-8-19(4)16-7-6-15(21)10-14(16)11-17(20)18(19,2)3/h6-7,10,13,17,21H,8-9,11-12H2,1-5H3/p+1/fC19H30NO2/h20H/q+1 |
InChI_3D | 1S/C19H29NO2/c1-13(22-5)12-20-9-8-19(4)16-7-6-15(21)10-14(16)11-17(20)18(19,2)3/h6-7,10,13,17,21H,8-9,11-12H2,1-5H3/p+1/t13-,17+,19-/m0/s1 |
AuxInfo | 1/1/N:16,14,15,13,17,2,1,8,9,3,7,18,19,5,6,4,10,12,11,20,21,22/E:(2,3)/F:m/E:m/rA:52cCCCCCCCCCCCCCCCCCCCN+OOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s3d4;s2d3;s5;;s8;s7;s4s8;s10s11;s11;s12;s12;;;;s16s18;s9s10s18;s6;s17s19;s1;s2;s3;s7;s7;s8;s8;s9;s9;s10;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s19;s21;s20;/rC:1.5455,-.8888,0;.5157,-.889,0;.514,.889,0;2.0517,.0022,0;1.536,.8911,0;;2.0411,1.7728,0;4.0723,-.0006,0;4.5856,.8785,0;3.0619,1.7728,0;3.0724,.0093,0;3.5672,.8861,0;3.0698,-1.7407,0;4.9083,2.0103,0;4.913,-.2325,0;3.4419,5.4598,0;5.5815,4.8103,0;3.7781,3.4883,0;3.61,4.4741,0;4.0723,1.7632,0;-1,-.0007,0;4.5958,4.6422,0;1.797,-1.3209,0;.2662,-1.3223,0;.2637,1.3218,0;1.5709,1.9428,0;2.1274,2.2653,0;4.541,-.1747,0;3.9814,-.4923,0;4.9687,1.1998,0;4.9678,.5561,0;3.0643,2.2728,0;3.5698,-1.7414,0;2.5698,-1.74,0;3.0691,-2.2407,0;5.2295,1.6272,0;4.5871,2.3935,0;5.2915,2.3315,0;5.2326,.152,0;4.5934,-.617,0;5.2975,-.5521,0;2.949,5.3758,0;3.9348,5.5439,0;3.3578,5.9527,0;5.4975,5.3032,0;5.6656,4.3174,0;6.0744,4.8943,0;3.2852,3.4042,0;4.271,3.5724,0;3.1171,4.39,0;-1.2497,-.4339,0;4.5424,1.9334,0; |
Duplicates | CHEMBL100429_p7;CHEMBL100656_p7;CHEMBL320206_p7;CHEMBL333992_s0_p7;CHEMBL431236_p7 |
mol2_Path | /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100429_p7.mol2 |
pdbqt_Path | /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100429_p7.pdbqt |
sdf_Path | /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100429_p7.sdf |