| ChEBI188075 (102442) |
| Formula | C26H24ClNO |
| MW | 401.93 |
| InChIKey | SUELCWQJMQQCTF-UHFFFAOYNA-N |
| Entry_Date | 2023-11-01 |
| Net_Charge | 0 |
| Number_Atoms | 53 |
| Number_Heavy_Atoms | 29 |
| Number_Rings | 4 |
| Number_Bonds | 56 |
| Rotat_Bonds | 7 |
| Unbranched_Chain | 5 |
| Chiral_Centers | 0 |
| ONatoms | 2 |
| HB_Donor | 0 |
| HB_Acceptor | 1 |
| OpenEye_HB_Donors | 0 |
| OpenEye_HB_Acceptors | 1 |
| Lipinski_HB_Donors | 0 |
| Lipinski_HB_Acceptors | 2 |
| Lipinski_Violations | 1 |
| XLogP3 | 0 |
| XLogP | 7.67 |
| logP | 7.3829 |
| PSA | 22 |
| MR | 122.749 |
| ABS | 0.55 |
| Solubility | soluble |
| Aggregator | Pass |
| PM7_Heat_of_Formation_kcal_per_mol | 27.26247 |
| PM7_Total_Energy_ev | -4265.29419 |
| PM7_Electronic_Energy_ev | -36919.91349 |
| PM7_Dipole_Debye | 6.20695 |
| PM7_Point_Group | C1 |
| PM7_HOMO_Energy_ev | -8.587 |
| PM7_LUMO_Energy_ev | -0.703 |
| PM7_COSMO_Area_square_ang | 419.75 |
| PM7_COSMO_Volue_cubic_ang | 499.45 |
| PM7_Electron_Affinity_ev | 0.703 |
| PM7_Ionization_Energy_ev | 8.587 |
| PM7_Energy_Gap_ev | 7.884 |
| PM7_Global_Hardness_ev | 3.942 |
| PM7_Global_Softness_ev | 0.2536783358701167 |
| PM7_Chemical_Potential_ev | -4.645 |
| PM7_Electronigativity_ev | 4.645 |
| PM7_Back_Donation_Energy_ev | -0.9855 |
| PM7_Electrophilicity_ev | 2.7366850583460174 |
| OPENEYE_Name | [5-(2-chlorophenyl)-1-pentyl-pyrrol-3-yl]-(1-naphthyl)methanone |
| SMILES | c1ccc2c(c1)cccc2C(=O)c3cc(n(c3)CCCCC)c4ccccc4Cl |
| Canonical_SMILES | CCCCCn1cc(cc1c1ccccc1Cl)C(=O)c1cccc2c1cccc2 |
| InChI | 1/C26H24ClNO/c1-2-3-8-16-28-18-20(17-25(28)23-13-6-7-15-24(23)27)26(29)22-14-9-11-19-10-4-5-12-21(19)22/h4-7,9-15,17-18H,2-3,8,16H2,1H3 |
| InChI_3D | 1S/C26H24ClNO/c1-2-3-8-16-28-18-20(17-25(28)23-13-6-7-15-24(23)27)26(29)22-14-9-11-19-10-4-5-12-21(19)22/h4-7,9-15,17-18H,2-3,8,16H2,1H3 |
| AuxInfo | 1/0/N:22,23,24,1,2,3,4,25,5,6,8,7,9,10,11,26,12,13,14,18,15,17,16,19,20,21,29,27,28/rA:53nCCCCCCCCCCCCCCCCCCCCCCCCCCNOClHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;;s1;s2;d5;s3;s5;s4;;;d6s8;d7s14;d9;d10s15;s12d13;d11s16;d12s16;s17s18;;s22;s23;s24;s25;s13s20s26;d21;s19;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s22;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;/rC:2.9452,-4.1598,0;3.3529,-3.2405,0;-2.4154,2.5529,0;-3.1622,1.8878,0;-.2304,-2.7492,0;1.95,-4.2631,0;2.7654,-2.4245,0;.3627,-3.5603,0;-1.4642,2.2442,0;.1785,-1.8303,0;-2.9557,.904,0;;1.3133,.9518,0;1.3573,-3.4556,0;1.7662,-2.5368,0;-1.2577,1.2604,0;1.1805,-1.7228,0;1.0015,0,0;-2.0024,.5853,0;-.3065,.9518,0;1.5883,-.8097,0;.4932,6.5426,0;.4947,5.5426,0;.4962,4.5426,0;.4977,3.5426,0;.4993,2.5426,0;.5008,1.5426,0;2.583,-.7064,0;-1.797,-.3933,0;3.2391,-4.5643,0;3.8503,-3.1889,0;-2.5181,3.0422,0;-3.6371,2.0442,0;-.7275,-2.8022,0;1.7475,-4.7202,0;2.9681,-1.9674,0;.1601,-4.0174,0;-1.0922,2.5783,0;-.1158,-1.4262,0;-3.3291,.5715,0;-.2944,-.4041,0;1.789,1.1056,0;.9932,6.5434,0;-.0068,6.5418,0;.4924,7.0426,0;.9947,5.5434,0;-.0053,5.5418,0;.9962,4.5434,0;-.0038,4.5418,0;.9977,3.5434,0;-.0023,3.5418,0;.9993,2.5434,0;-.0007,2.5418,0; |
| Duplicates | ChEBI188075 |
| mol2_Path | /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188000-0000188249/ChEBI188075.mol2 |
| pdbqt_Path | /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188000-0000188249/ChEBI188075.pdbqt |
| sdf_Path | /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188000-0000188249/ChEBI188075.sdf |