| CHEMBL100912_s0_p0 (961) |
| Formula | C22H37NO |
| MW | 331.54 |
| InChIKey | JYKGVYPJUOEYGA-UHFFFAOYNA-N |
| Entry_Date | 2023-09-01 |
| Net_Charge | 0 |
| Number_Atoms | 61 |
| Number_Heavy_Atoms | 24 |
| Number_Rings | 2 |
| Number_Bonds | 62 |
| Rotat_Bonds | 9 |
| Unbranched_Chain | 3 |
| Chiral_Centers | 1 |
| ONatoms | 2 |
| HB_Donor | 0 |
| HB_Acceptor | 0 |
| OpenEye_HB_Donors | 0 |
| OpenEye_HB_Acceptors | 2 |
| Lipinski_HB_Donors | 0 |
| Lipinski_HB_Acceptors | 2 |
| Lipinski_Violations | 0 |
| XLogP3 | 0 |
| XLogP | 3.38 |
| logP | 5.4543 |
| PSA | 12.47 |
| MR | 110.114 |
| ABS | 0.55 |
| Solubility | poorly |
| Aggregator | Pass |
| PM7_Heat_of_Formation_kcal_per_mol | -50.93509 |
| PM7_Total_Energy_ev | -3683.15178 |
| PM7_Electronic_Energy_ev | -33059.89427 |
| PM7_Dipole_Debye | 2.71883 |
| PM7_Point_Group | C1 |
| PM7_HOMO_Energy_ev | -8.777 |
| PM7_LUMO_Energy_ev | 1.109 |
| PM7_COSMO_Area_square_ang | 386.05 |
| PM7_COSMO_Volue_cubic_ang | 485.76 |
| PM7_Electron_Affinity_ev | -1.109 |
| PM7_Ionization_Energy_ev | 8.777 |
| PM7_Energy_Gap_ev | 9.886 |
| PM7_Global_Hardness_ev | 4.943 |
| PM7_Global_Softness_ev | 0.20230629172567266 |
| PM7_Chemical_Potential_ev | -3.834 |
| PM7_Electronigativity_ev | 3.834 |
| PM7_Back_Donation_Energy_ev | -1.23575 |
| PM7_Electrophilicity_ev | 1.486906332186931 |
| OPENEYE_Name | (3~{S})-3-[(2~{E},6~{E})-3,7,11-trimethyldodeca-2,6,10-trienoxy]quinuclidine |
| SMILES | C(=C(C)C)CCC(=CCCC(=CCOC1CN2CCC1CC2)C)C |
| Canonical_SMILES | C/C(=CCO[C@@H]1CN2CC[C@H]1CC2)/CC/C=C(CCC=C(C)C)/C |
| InChI | 1/C22H37NO/c1-18(2)7-5-8-19(3)9-6-10-20(4)13-16-24-22-17-23-14-11-21(22)12-15-23/h7,9,13,21-22H,5-6,8,10-12,14-17H2,1-4H3 |
| InChI_3D | 1S/C22H37NO/c1-18(2)7-5-8-19(3)9-6-10-20(4)13-16-24-22-17-23-14-11-21(22)12-15-23/h7,9,13,21-22H,5-6,8,10-12,14-17H2,1-4H3/b19-9+,20-13+/t22-/m1/s1 |
| AuxInfo | 1/0/N:14,15,16,17,18,19,1,21,2,22,7,8,3,9,10,20,11,4,5,6,12,13,23,24/E:(1,2)(11,12)(14,15)/rA:61cCCCCCCCCCCCCCCCCCCCCCCNOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;w2;w3;;;s7;s8;;s7s8;s11s12;s4;s4;s5;s6;s1;s2;s3;s5s18;s6s19;s9s10s11;s13s20;s1;s2;s3;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;/rC:1.0133,-6.022,0;3.0271,-3.0313,0;3.4138,.5535,0;.0284,-6.1947,0;2.0421,-3.204,0;4.0559,-.2132,0;;-1.9631,.0354,0;.0282,1.4032,0;-1.9631,1.4385,0;.4589,1.4385,0;-.7521,-.6591,0;.4589,.0354,0;-.3146,-7.1341,0;-.6137,-5.4281,0;1.4001,-2.4373,0;5.0408,-.0405,0;1.3563,-5.0827,0;3.37,-2.0919,0;2.4289,.3808,0;1.6992,-4.1433,0;3.7129,-1.1525,0;-.7521,2.1473,0;1.4439,.2081,0;1.3344,-6.4054,0;3.3481,-3.4146,0;3.5853,1.0232,0;.4872,.1123,0;.2278,-.4451,0;-2.1332,-.4348,0;-2.4556,.1217,0;.2742,1.8385,0;.5104,1.2711,0;-2.4553,1.3507,0;-2.136,1.9077,0;.6318,1.9077,0;.9511,1.3507,0;-.7521,-1.1591,0;.629,-.4348,0;.1551,-7.3056,0;-.7843,-6.9626,0;-.486,-7.6038,0;-.997,-5.7491,0;-.2304,-5.1071,0;-.9347,-5.0447,0;1.7834,-2.1163,0;1.0167,-2.7583,0;1.079,-2.054,0;4.9545,.452,0;5.1272,-.533,0;5.5333,.0459,0;1.8259,-5.2541,0;.8866,-4.9112,0;2.9003,-1.9204,0;3.8397,-2.2634,0;2.5152,-.1117,0;2.3425,.8733,0;1.2295,-3.9719,0;2.1689,-4.3148,0;4.1826,-1.324,0;3.2433,-.9811,0; |
| Duplicates | CHEMBL100912_s0_p0 |
| mol2_Path | /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100912_s0_p0.mol2 |
| pdbqt_Path | /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100912_s0_p0.pdbqt |
| sdf_Path | /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100912_s0_p0.sdf |