CHEMBL100463_s0_p7 (485) |
Formula | C21H25ClNO |
MW | 342.89 |
InChIKey | JSDXTXZRFYDVPE-SLQRCXSZNA-O |
Entry_Date | 2023-09-01 |
Net_Charge | 1 |
Number_Atoms | 49 |
Number_Heavy_Atoms | 24 |
Number_Rings | 4 |
Number_Bonds | 52 |
Rotat_Bonds | 3 |
Unbranched_Chain | 1 |
Chiral_Centers | 3 |
ONatoms | 2 |
HB_Donor | 2 |
HB_Acceptor | 1 |
OpenEye_HB_Donors | 2 |
OpenEye_HB_Acceptors | 0 |
Lipinski_HB_Donors | 2 |
Lipinski_HB_Acceptors | 2 |
Lipinski_Violations | 0 |
XLogP3 | 0 |
XLogP | 4.65 |
logP | 4.9221 |
PSA | 24.67 |
MR | 104.972 |
ABS | 0.55 |
Solubility | soluble |
Aggregator | Pass |
PM7_Heat_of_Formation_kcal_per_mol | 191.34807 |
PM7_Total_Energy_ev | -3656.08043 |
PM7_Electronic_Energy_ev | -31175.83199 |
PM7_Dipole_Debye | 7.77933 |
PM7_Point_Group | C1 |
PM7_HOMO_Energy_ev | -11.838 |
PM7_LUMO_Energy_ev | -3.759 |
PM7_COSMO_Area_square_ang | 344 |
PM7_COSMO_Volue_cubic_ang | 418.58 |
PM7_Electron_Affinity_ev | 3.759 |
PM7_Ionization_Energy_ev | 11.838 |
PM7_Energy_Gap_ev | 8.079 |
PM7_Global_Hardness_ev | 4.0395 |
PM7_Global_Softness_ev | 0.24755539051862854 |
PM7_Chemical_Potential_ev | -7.7985 |
PM7_Electronigativity_ev | 7.7985 |
PM7_Back_Donation_Energy_ev | -1.009875 |
PM7_Electrophilicity_ev | 7.527738860007426 |
OPENEYE_Name | (1~{R},9~{S},10~{R},13~{S})-10-benzyl-3-chloro-1,13-dimethyl-10-azoniatricyclo[7.3.1.0^{2,7}]trideca-2(7),3,5-trien-4-ol |
SMILES | c1ccc(cc1)C[NH+]2CCC3(c4c(ccc(c4Cl)O)CC2C3C)C |
Canonical_SMILES | C[C@@H]1[C@@H]2Cc3c([C@]1(C)CC[N@@H+]2Cc1ccccc1)c(Cl)c(cc3)O |
InChI | 1/C21H24ClNO/c1-14-17-12-16-8-9-18(24)20(22)19(16)21(14,2)10-11-23(17)13-15-6-4-3-5-7-15/h3-9,14,17,24H,10-13H2,1-2H3/p+1/fC21H25ClNO/h23H/q+1 |
InChI_3D | 1S/C21H24ClNO/c1-14-17-12-16-8-9-18(24)20(22)19(16)21(14,2)10-11-23(17)13-15-6-4-3-5-7-15/h3-9,14,17,24H,10-13H2,1-2H3/p+1/t14-,17+,21-/m1/s1 |
AuxInfo | 1/1/N:19,20,1,2,3,5,6,4,7,14,15,13,21,16,10,8,17,11,9,12,18,24,22,23/E:(4,5)(6,7)/F:m/E:m/rA:49cCCCCCCCCCCCCCCCCCCCCCN+OClHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;d4;s4;d8;d5s6;s7;s9d11;s8;;s14;;s13s16;s9s14s16;s16;s18;s10;s15s17s21;s11;s12;s1;s2;s3;s4;s5;s6;s7;s13;s13;s14;s14;s15;s15;s16;s17;s19;s19;s19;s20;s20;s20;s21;s21;s23;s22;/rC:3.272,6.4559,0;4.2108,6.1113,0;2.5005,5.8196,0;.514,.889,0;4.3798,5.1204,0;2.6695,4.8287,0;;1.536,.8911,0;2.0517,.0022,0;3.61,4.4741,0;.5157,-.889,0;1.5455,-.8888,0;2.0411,1.7728,0;4.0723,-.0006,0;4.5856,.8785,0;3.5672,.8861,0;3.0619,1.7728,0;3.0724,.0093,0;4.9083,2.0103,0;3.0698,-1.7407,0;3.7781,3.4883,0;4.0723,1.7632,0;.0167,-1.7556,0;2.0486,-1.753,0;3.188,6.9487,0;4.5952,6.4311,0;2.0319,5.9939,0;.2637,1.3218,0;4.8492,4.9481,0;2.2837,4.5106,0;-.5,-.0004,0;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;3.9517,.5665,0;3.0643,2.2728,0;4.5871,2.3935,0;5.2295,1.6271,0;5.2915,2.3315,0;3.5698,-1.7414,0;2.5698,-1.74,0;3.0691,-2.2407,0;4.271,3.5724,0;3.2852,3.4042,0;.2672,-2.1883,0;4.5424,1.9334,0; |
Duplicates | CHEMBL100463_s0_p7 |
mol2_Path | /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100463_s0_p7.mol2 |
pdbqt_Path | /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100463_s0_p7.pdbqt |
sdf_Path | /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100463_s0_p7.sdf |