| ChEBI33169 (10525) |
| Formula | C38H22 |
| MW | 478.59 |
| InChIKey | FDJONNIVGBHMQI-UHFFFAOYNA-N |
| Entry_Date | 2023-11-01 |
| Net_Charge | 0 |
| Number_Atoms | 60 |
| Number_Heavy_Atoms | 38 |
| Number_Rings | 9 |
| Number_Bonds | 68 |
| Rotat_Bonds | 0 |
| Unbranched_Chain | 0 |
| Chiral_Centers | 0 |
| ONatoms | 0 |
| HB_Donor | 0 |
| HB_Acceptor | 0 |
| OpenEye_HB_Donors | 0 |
| OpenEye_HB_Acceptors | 0 |
| Lipinski_HB_Donors | 0 |
| Lipinski_HB_Acceptors | 0 |
| Lipinski_Violations | 1 |
| XLogP3 | 0 |
| XLogP | 12.49 |
| logP | 10.9122 |
| PSA | 0 |
| MR | 166.49 |
| ABS | 0.55 |
| Solubility | insoluble |
| Aggregator | Pass |
| PM7_Heat_of_Formation_kcal_per_mol | 197.96874 |
| PM7_Total_Energy_ev | -4961.77618 |
| PM7_Electronic_Energy_ev | -45254.85468 |
| PM7_Dipole_Debye | 0.15039 |
| PM7_Point_Group | C2v |
| PM7_HOMO_Energy_ev | -7.575 |
| PM7_LUMO_Energy_ev | -1.991 |
| PM7_COSMO_Area_square_ang | 484.6 |
| PM7_COSMO_Volue_cubic_ang | 567.43 |
| PM7_Electron_Affinity_ev | 1.991 |
| PM7_Ionization_Energy_ev | 7.575 |
| PM7_Energy_Gap_ev | 5.584 |
| PM7_Global_Hardness_ev | 2.792 |
| PM7_Global_Softness_ev | 0.35816618911174786 |
| PM7_Chemical_Potential_ev | -4.783 |
| PM7_Electronigativity_ev | 4.783 |
| PM7_Back_Donation_Energy_ev | -0.698 |
| PM7_Electrophilicity_ev | 4.096899892550144 |
| OPENEYE_Name | nonacyclo[20.16.0.0^{2,19}.0^{4,17}.0^{6,15}.0^{8,13}.0^{24,37}.0^{26,35}.0^{28,33}]octatriaconta-1(38),2,4,6,8,10,12,14,16,18,20,22,24,26,28,30,32,34,36-nonadecaene |
| SMILES | c1ccc2cc3cc4cc5c(ccc6c5cc7cc8cc9ccccc9cc8cc7c6)cc4cc3cc2c1 |
| Canonical_SMILES | c1ccc2c(c1)cc1c(c2)cc2c(c1)cc1c(c2)ccc2c1cc1cc3cc4ccccc4cc3cc1c2 |
| InChI | 1/C38H22/c1-3-7-25-13-31-19-35-21-37-27(15-33(35)17-29(31)11-23(25)5-1)9-10-28-16-34-18-30-12-24-6-2-4-8-26(24)14-32(30)20-36(34)22-38(28)37/h1-22H |
| InChI_3D | 1S/C38H22/c1-3-7-25-13-31-19-35-21-37-27(15-33(35)17-29(31)11-23(25)5-1)9-10-28-16-34-18-30-12-24-6-2-4-8-26(24)14-32(30)20-36(34)22-38(28)37/h1-22H |
| AuxInfo | 1/0/N:1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18,19,20,21,22,23,24,25,26,27,28,29,30,31,32,33,34,35,36,37,38/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)(25,26)(27,28)(29,30)(31,32)(33,34)(35,36)(37,38)/rA:60nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;s3;s4;;d9;;;;;;;;;;;;;d5s11;d6s12;d7s13s23;d8s14s24;s9d15;s10d16;d11s17;d12s18;d13s19s29;d14s20s30;s15d17;s16d18;d19s21s33;d20s22s34;d21s27;d22s28s37;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;/rC:;7,12.1243,0;-.5,.866,0;6,12.1244,0;1,0,0;7.5,11.2583,0;0,1.7321,0;5.5,11.2583,0;7,3.4641,0;7.5,4.3301,0;2.5,.866,0;7.5,9.5263,0;1.5,2.5981,0;5.5,9.5263,0;5.5,2.5981,0;7.5,6.0622,0;4,1.732,0;7.5,7.7942,0;3,3.4641,0;5.5,7.7942,0;4.5,4.3301,0;5.5,6.0622,0;1.5,.866,0;7,10.3923,0;1,1.7321,0;6,10.3923,0;6,3.4641,0;7,5.1961,0;3,1.732,0;7,8.6602,0;2.5,2.5981,0;6,8.6602,0;4.5,2.5981,0;7,6.9282,0;4,3.4641,0;6,6.9282,0;5.5,4.3301,0;6,5.1961,0;-.25,-.433,0;7.25,12.5574,0;-1,.866,0;5.75,12.5574,0;1.25,-.433,0;8,11.2583,0;-.25,2.1651,0;5,11.2583,0;7.25,3.0311,0;8,4.3301,0;2.75,.433,0;8,9.5263,0;1.25,3.0311,0;5,9.5263,0;5.75,2.1651,0;8,6.0622,0;4.25,1.299,0;8,7.7942,0;2.75,3.8971,0;5,7.7942,0;4.25,4.7631,0;5,6.0622,0; |
| Duplicates | ChEBI33169 |
| mol2_Path | /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000033000-0000033249/ChEBI33169.mol2 |
| pdbqt_Path | /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000033000-0000033249/ChEBI33169.pdbqt |
| sdf_Path | /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000033000-0000033249/ChEBI33169.sdf |