| CHEMBL101068_p7 (1138) |
| Formula | C22H44N2 |
| MW | 336.6 |
| InChIKey | UUWXJRQJKMKXEE-ABSOKKSRNA-P |
| Entry_Date | 2023-09-01 |
| Net_Charge | 2 |
| Number_Atoms | 68 |
| Number_Heavy_Atoms | 24 |
| Number_Rings | 3 |
| Number_Bonds | 70 |
| Rotat_Bonds | 8 |
| Unbranched_Chain | 3 |
| Chiral_Centers | 0 |
| ONatoms | 2 |
| HB_Donor | 2 |
| HB_Acceptor | 0 |
| OpenEye_HB_Donors | 2 |
| OpenEye_HB_Acceptors | 0 |
| Lipinski_HB_Donors | 2 |
| Lipinski_HB_Acceptors | 2 |
| Lipinski_Violations | 1 |
| XLogP3 | 0 |
| XLogP | 6.49 |
| logP | 5.6292 |
| PSA | 8.88 |
| MR | 116.553 |
| ABS | 0.55 |
| Solubility | soluble |
| Aggregator | Pass |
| PM7_Heat_of_Formation_kcal_per_mol | 288.76076 |
| PM7_Total_Energy_ev | -3654.81292 |
| PM7_Electronic_Energy_ev | -34611.72108 |
| PM7_Dipole_Debye | 31.90042 |
| PM7_Point_Group | C1 |
| PM7_HOMO_Energy_ev | -14.586 |
| PM7_LUMO_Energy_ev | -6.656 |
| PM7_COSMO_Area_square_ang | 414.37 |
| PM7_COSMO_Volue_cubic_ang | 494.5 |
| PM7_Electron_Affinity_ev | 6.656 |
| PM7_Ionization_Energy_ev | 14.586 |
| PM7_Energy_Gap_ev | 7.93 |
| PM7_Global_Hardness_ev | 3.965 |
| PM7_Global_Softness_ev | 0.25220680958385877 |
| PM7_Chemical_Potential_ev | -10.621 |
| PM7_Electronigativity_ev | 10.621 |
| PM7_Back_Donation_Energy_ev | -0.99125 |
| PM7_Electrophilicity_ev | 14.225175409836066 |
| OPENEYE_Name | (2~{R})-8,8-dipropyl-2-(3-pyrrolidin-1-ium-1-ylpropyl)-2-azoniaspiro[4.5]decane |
| SMILES | C1CC[NH+](C1)CCC[NH+]2CCC3(C2)CCC(CC3)(CCC)CCC |
| Canonical_SMILES | CCCC1(CCC)CCC2(CC1)CC[N@@H+](C2)CCC[NH+]1CCCC1 |
| InChI | 1/C22H42N2/c1-3-8-21(9-4-2)10-12-22(13-11-21)14-19-24(20-22)18-7-17-23-15-5-6-16-23/h3-20H2,1-2H3/p+2/fC22H44N2/h23-24H/q+2 |
| InChI_3D | 1S/C22H42N2/c1-3-8-21(9-4-2)10-12-22(13-11-21)14-19-24(20-22)18-7-17-23-15-5-6-16-23/h3-20H2,1-2H3/p+2 |
| AuxInfo | 1/1/N:14,15,18,19,1,2,20,16,17,5,6,3,4,7,8,9,21,22,10,11,13,12,23,24/E:(1,2)(3,4)(5,6)(8,9)(10,11)(12,13)(15,16)/F:m/E:m/rA:68cCCCCCCCCCCCCCCCCCCCCCCN+N+HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;;s3;s4;;s1;s2;s7;;s3s4s7s11;s5s6;;;s13;s13;s14s16;s15s17;;s20;s20;s8s9s21;s10s11s22;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s24;/rC:6.2276,6.3988,0;5.6366,7.2073,0;1.5163,-.869,0;1.5163,.8746,0;.5073,-.869,0;.5073,.8746,0;2.617,-.8182,0;5.64,5.5897,0;4.6842,6.8974,0;3.575,-.5016,0;2.6088,.8144,0;2.0197,-.0049,0;;-2.8666,-2.4177,0;-2.8733,2.4097,0;-1.3377,-1.1283,0;-1.3409,1.1245,0;-2.1021,-1.773,0;-2.1071,1.7671,0;4.1283,3.2001,0;4.3314,4.1793,0;3.9253,2.221,0;4.6866,5.8929,0;3.57,.5074,0;6.5985,6.7341,0;6.5995,6.0646,0;5.4327,7.6639,0;6.0691,7.4582,0;1.9857,-1.0412,0;1.4288,-1.3613,0;1.4301,1.3671,0;1.9866,1.0444,0;.5949,-1.3613,0;.038,-1.0415,0;.0377,1.0462,0;.5945,1.3669,0;2.8227,-1.2739,0;2.1853,-1.0704,0;6.0736,5.3407,0;5.4386,5.1321,0;4.187,6.8443,0;4.5797,7.3864,0;4.072,-.4469,0;3.6814,-.9901,0;2.1746,1.0622,0;2.8099,1.2722,0;-2.5442,-2.7999,0;-3.1889,-2.0355,0;-3.2488,-2.7401,0;-3.1946,2.0266,0;-3.2564,2.731,0;-2.552,2.7928,0;-1.6601,-.7461,0;-1.0154,-1.5105,0;-1.6622,.7414,0;-1.0196,1.5076,0;-2.4245,-1.3908,0;-1.7798,-2.1552,0;-2.4284,1.384,0;-1.7858,2.1502,0;4.6179,3.0986,0;3.6387,3.3016,0;3.8418,4.2808,0;4.8209,4.0778,0;4.4149,2.1194,0;3.4357,2.3225,0;4.1892,5.9433,0;4.0675,.4576,0; |
| Duplicates | CHEMBL101068_p7 |
| mol2_Path | /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101068_p7.mol2 |
| pdbqt_Path | /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101068_p7.pdbqt |
| sdf_Path | /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101068_p7.sdf |