CHEMBL5199770_m1 (2542765) |
Formula | C29H18N3O2 |
MW | 440.48 |
InChIKey | QDLIFPRFVVPTMO-MIAXNMQSNA-O |
Entry_Date | 2023-10-01 |
Net_Charge | 1 |
Number_Atoms | 52 |
Number_Heavy_Atoms | 34 |
Number_Rings | 7 |
Number_Bonds | 58 |
Rotat_Bonds | 3 |
Unbranched_Chain | 1 |
Chiral_Centers | 0 |
ONatoms | 5 |
HB_Donor | 2 |
HB_Acceptor | 2 |
OpenEye_HB_Donors | 2 |
OpenEye_HB_Acceptors | 2 |
Lipinski_HB_Donors | 2 |
Lipinski_HB_Acceptors | 5 |
Lipinski_Violations | 1 |
XLogP3 | 0 |
XLogP | 6.02 |
logP | 5.6207 |
PSA | 65.84 |
MR | 134.623 |
ABS | 0.55 |
Solubility | soluble |
Aggregator | Pass |
PM7_Heat_of_Formation_kcal_per_mol | 243.23314 |
PM7_Total_Energy_ev | -4945.46241 |
PM7_Electronic_Energy_ev | -42051.60626 |
PM7_Dipole_Debye | 18.64048 |
PM7_Point_Group | C1 |
PM7_HOMO_Energy_ev | -10.127 |
PM7_LUMO_Energy_ev | -5.94 |
PM7_COSMO_Area_square_ang | 437.8 |
PM7_COSMO_Volue_cubic_ang | 500.65 |
PM7_Electron_Affinity_ev | 5.94 |
PM7_Ionization_Energy_ev | 10.127 |
PM7_Energy_Gap_ev | 4.187 |
PM7_Global_Hardness_ev | 2.0935 |
PM7_Global_Softness_ev | 0.47766897540004777 |
PM7_Chemical_Potential_ev | -8.0335 |
PM7_Electronigativity_ev | 8.0335 |
PM7_Back_Donation_Energy_ev | -0.523375 |
PM7_Electrophilicity_ev | 15.413690530212563 |
OPENEYE_Name | ~{N}-(1-naphthyl)-20-oxo-3-aza-13-azoniapentacyclo[11.7.0.0^{2,10}.0^{4,9}.0^{14,19}]icosa-1(13),2(10),4(9),5,7,11,14,16,18-nonaene-7-carboxamide |
SMILES | c1ccc2c(c1)cccc2NC(=O)c3ccc4c(c3)c5cc[n+]-6c(c5[nH]4)C(=O)c7c6cccc7 |
Canonical_SMILES | O=C(c1ccc2c(c1)c1cc[n+]3c(c1[nH]2)C(=O)c1c3cccc1)Nc1cccc2c1cccc2 |
InChI | 1/C29H17N3O2/c33-28-21-9-3-4-11-25(21)32-15-14-20-22-16-18(12-13-24(22)30-26(20)27(28)32)29(34)31-23-10-5-7-17-6-1-2-8-19(17)23/h1-16H,(H,31,34)/p+1/fC29H18N3O2/h30-31H/q+1 |
InChI_3D | 1S/C29H17N3O2/c33-28-21-9-3-4-11-25(21)32-15-14-20-22-16-18(12-13-24(22)30-26(20)27(28)32)29(34)31-23-10-5-7-17-6-1-2-8-19(17)23/h1-16H,(H,31,34)/p+1 |
AuxInfo | 1/5/N:1,2,3,4,5,6,8,7,9,13,12,10,11,14,16,15,17,22,18,19,21,20,26,23,25,24,27,28,29,30,32,31,33,34/F:m/rA:52nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNN+NOOHHHHHHHHHHHHHHHHHH/rB:d1;;d3;;s1;s2;d5;s3;;d10;s4;s5;;;d14;d6s8;d7s17;s14;s15s19;d9;s10d15;s11d20;d19;d12s21;d13s18;s24;s21s27;s22;s23s24;s16s25d27;s26s29;d28;d29;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s30;s32;/rC:;0,1.0057,0;7.05,10.6813,0;7.795,10.0142,0;3.4748,.0022,0;.8679,-.4978,0;.8679,1.5135,0;2.6038,-.4989,0;6.0998,10.3698,0;2.5932,4.5124,0;2.5905,5.5124,0;7.5897,9.0355,0;3.4735,1.0079,0;6.0587,6.0863,0;4.3252,4.517,0;6.6443,6.8968,0;1.7371,0,0;1.7358,1.0057,0;5.0639,6.1881,0;4.3226,5.517,0;5.8945,9.3911,0;3.4605,4.0147,0;3.4552,6.0147,0;4.6547,7.1006,0;6.6394,8.7239,0;2.6012,1.5124,0;5.2404,7.9112,0;5.0298,8.8888,0;3.4632,3.0147,0;3.6605,6.9934,0;6.2352,7.8093,0;2.5985,2.5124,0;4.1152,9.293,0;4.3306,2.517,0;-.4327,-.2506,0;-.4337,1.2544,0;7.1527,11.1707,0;8.2701,10.17,0;3.9078,-.2478,0;.8677,-.9978,0;.8679,2.0135,0;2.6037,-.9989,0;5.7274,10.7033,0;2.1608,4.2612,0;2.1568,5.7612,0;7.9621,8.7019,0;3.9064,1.258,0;6.2633,5.63,0;4.7589,4.2682,0;7.1417,6.8459,0;3.3249,7.3641,0;2.1648,2.7612,0; |
Duplicates | CHEMBL5199770_m1;CHEMBL5222512 |
mol2_Path | /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199770_m1.mol2 |
pdbqt_Path | /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199770_m1.pdbqt |
sdf_Path | /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199770_m1.sdf |