| CHEMBL100969_p7 (1023) |
| Formula | C22H46N2 |
| MW | 338.62 |
| InChIKey | WIVFKJJBPMXOAA-OEWAONRANA-P |
| Entry_Date | 2023-09-01 |
| Net_Charge | 2 |
| Number_Atoms | 70 |
| Number_Heavy_Atoms | 24 |
| Number_Rings | 2 |
| Number_Bonds | 71 |
| 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 | 6.57 |
| logP | 4.0178 |
| PSA | 8.88 |
| MR | 115.047 |
| ABS | 0.55 |
| Solubility | soluble |
| Aggregator | Pass |
| PM7_Heat_of_Formation_kcal_per_mol | 286.58376 |
| PM7_Total_Energy_ev | -3681.50109 |
| PM7_Electronic_Energy_ev | -35932.40428 |
| PM7_Dipole_Debye | 40.28975 |
| PM7_Point_Group | C1 |
| PM7_HOMO_Energy_ev | -14.311 |
| PM7_LUMO_Energy_ev | -7.021 |
| PM7_COSMO_Area_square_ang | 416.76 |
| PM7_COSMO_Volue_cubic_ang | 509.2 |
| PM7_Electron_Affinity_ev | 7.021 |
| PM7_Ionization_Energy_ev | 14.311 |
| PM7_Energy_Gap_ev | 7.29 |
| PM7_Global_Hardness_ev | 3.645 |
| PM7_Global_Softness_ev | 0.27434842249657065 |
| PM7_Chemical_Potential_ev | -10.666 |
| PM7_Electronigativity_ev | 10.666 |
| PM7_Back_Donation_Energy_ev | -0.91125 |
| PM7_Electrophilicity_ev | 15.605426063100138 |
| OPENEYE_Name | 3-[(2~{R})-8,8-diisobutyl-2-azoniaspiro[4.5]decan-2-yl]propyl-dimethyl-ammonium |
| SMILES | C1CC(CCC12CC[NH+](C2)CCC[NH+](C)C)(CC(C)C)CC(C)C |
| Canonical_SMILES | CC(CC1(CCC2(CC1)CC[N@@H+](C2)CCC[NH+](C)C)CC(C)C)C |
| InChI | 1/C22H44N2/c1-19(2)16-22(17-20(3)4)10-8-21(9-11-22)12-15-24(18-21)14-7-13-23(5)6/h19-20H,7-18H2,1-6H3/p+2/fC22H46N2/h23-24H/q+2 |
| InChI_3D | 1S/C22H44N2/c1-19(2)16-22(17-20(3)4)10-8-21(9-11-22)12-15-24(18-21)14-7-13-23(5)6/h19-20H,7-18H2,1-6H3/p+2 |
| AuxInfo | 1/1/N:10,11,12,13,14,15,18,1,2,3,4,5,20,19,6,16,17,7,21,22,8,9,24,23/E:(1,2,3,4)(5,6)(8,9)(10,11)(16,17)(19,20)/F:m/E:m/rA:70cCCCCCCCCCCCCCCCCCCCCCCN+N+HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;;s5;;s1s2s5s7;s3s4;;;;;;;s9;s9;;s18;s18;s10s11s16;s12s13s17;s6s7s19;s14s15s20;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;s23;s24;/rC:1.5163,-.869,0;1.5163,.8746,0;.5073,-.869,0;.5073,.8746,0;2.617,-.8182,0;3.575,-.5016,0;2.6088,.8144,0;2.0197,-.0049,0;;-2.1736,-.525,0;-2.2932,-1.9342,0;-1.4645,2.5333,0;-2.8733,2.4097,0;3.5552,5.3615,0;4.7374,6.1376,0;-.7644,-.6447,0;-1.3409,1.1245,0;4.1283,3.2001,0;3.9253,2.221,0;4.3314,4.1793,0;-1.5288,-1.2895,0;-2.1071,1.7671,0;3.57,.5074,0;4.5344,5.1585,0;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;4.072,-.4469,0;3.6814,-.9901,0;2.1746,1.0622,0;2.8099,1.2722,0;-1.7913,-.2027,0;-2.5558,-.8474,0;-2.4959,-.1428,0;-2.6156,-1.552,0;-2.6754,-2.2565,0;-1.9709,-2.3164,0;-1.8476,2.8546,0;-1.0814,2.212,0;-1.1432,2.9164,0;-2.552,2.7928,0;-3.1946,2.0266,0;-3.2564,2.731,0;3.4537,4.8719,0;3.6567,5.8511,0;3.0656,5.463,0;4.2478,6.2392,0;5.227,6.0361,0;4.8389,6.6272,0;-.4421,-1.0269,0;-1.0868,-.2625,0;-1.0196,1.5076,0;-1.6622,.7414,0;3.6387,3.3016,0;4.6179,3.0986,0;4.4149,2.1194,0;3.4357,2.3225,0;3.8418,4.2808,0;4.8209,4.0778,0;-1.2065,-1.6717,0;-2.4284,1.384,0;4.0675,.4576,0;5.024,5.057,0; |
| Duplicates | CHEMBL100969_p7 |
| mol2_Path | /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100969_p7.mol2 |
| pdbqt_Path | /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100969_p7.pdbqt |
| sdf_Path | /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100969_p7.sdf |