CHEMBL100105_p0_t0 (108) |
Formula | C25H23N3O |
MW | 381.48 |
InChIKey | DHMQEKDDHWPHCO-PKRZOPRNNA-N |
Entry_Date | 2023-09-01 |
Net_Charge | 0 |
Number_Atoms | 52 |
Number_Heavy_Atoms | 29 |
Number_Rings | 4 |
Number_Bonds | 55 |
Rotat_Bonds | 3 |
Unbranched_Chain | 2 |
Chiral_Centers | 0 |
ONatoms | 4 |
HB_Donor | 1 |
HB_Acceptor | 3 |
OpenEye_HB_Donors | 1 |
OpenEye_HB_Acceptors | 3 |
Lipinski_HB_Donors | 1 |
Lipinski_HB_Acceptors | 4 |
Lipinski_Violations | 0 |
XLogP3 | 0 |
XLogP | 4.55 |
logP | 4.86658 |
PSA | 60.15 |
MR | 120.99 |
ABS | 0.55 |
Solubility | poorly |
Aggregator | Pass |
PM7_Heat_of_Formation_kcal_per_mol | 68.66867 |
PM7_Total_Energy_ev | -4233.77127 |
PM7_Electronic_Energy_ev | -36095.87918 |
PM7_Dipole_Debye | 7.33287 |
PM7_Point_Group | C1 |
PM7_HOMO_Energy_ev | -9.068 |
PM7_LUMO_Energy_ev | -1.127 |
PM7_COSMO_Area_square_ang | 415.03 |
PM7_COSMO_Volue_cubic_ang | 476.48 |
PM7_Electron_Affinity_ev | 1.127 |
PM7_Ionization_Energy_ev | 9.068 |
PM7_Energy_Gap_ev | 7.941 |
PM7_Global_Hardness_ev | 3.9705 |
PM7_Global_Softness_ev | 0.2518574486840448 |
PM7_Chemical_Potential_ev | -5.0975 |
PM7_Electronigativity_ev | 5.0975 |
PM7_Back_Donation_Energy_ev | -0.992625 |
PM7_Electrophilicity_ev | 3.2721957247198086 |
OPENEYE_Name | (6~{S},8~{E})-2-hydroxy-6-methyl-4-(p-tolyl)-8-(p-tolylmethylene)-5,7-dihydro-1,6-naphthyridine-3-carbonitrile |
SMILES | C(#N)c1c(c2c(nc1O)C(=Cc3ccc(cc3)C)CN(C2)C)c4ccc(cc4)C |
Canonical_SMILES | N#Cc1c(O)nc2c(c1c1ccc(cc1)C)CN(C/C/2=Cc1ccc(cc1)C)C |
InChI | 1/C25H23N3O/c1-16-4-8-18(9-5-16)12-20-14-28(3)15-22-23(19-10-6-17(2)7-11-19)21(13-26)25(29)27-24(20)22/h4-12H,14-15H2,1-3H3,(H,27,29)/f/h29H |
InChI_3D | 1S/C25H23N3O/c1-16-4-8-18(9-5-16)12-20-14-28(3)15-22-23(19-10-6-17(2)7-11-19)21(13-26)25(29)27-24(20)22/h4-12H,14-15H2,1-3H3,(H,27,29)/b20-12+ |
AuxInfo | 1/1/N:24,23,25,8,9,6,7,4,5,2,3,20,1,22,21,16,15,13,11,19,10,14,12,17,18,26,27,28,29/E:(4,5)(6,7)(8,9)(10,11)/F:m/E:m/rA:52cCCCCCCCCCCCCCCCCCCCCCCCCCNNNOHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;d2;s3;d4;s5;s1;s2d3;d10s11;s4d5;s12;s6d7;s8d9;d14;s10;s17;s13w19;s14;s19;s15;s16;;t1;s17d18;s21s22s25;s18;s2;s3;s4;s5;s6;s7;s8;s9;s20;s21;s21;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s29;/rC:.8632,-.5049,0;-1.7566,-2.7406,0;-.0216,-2.7503,0;-4.1224,4.4008,0;-4.9899,2.8983,0;-1.7622,-3.7458,0;-.0272,-3.7555,0;-4.993,4.9034,0;-5.8605,3.4009,0;;-.8864,-2.248,0;-.8766,-.498,0;-4.1253,3.4008,0;-1.7434,.0073,0;-.8976,-4.2583,0;-5.8664,4.406,0;-1.7391,1.0162,0;.0043,1.0087,0;-2.6098,1.5258,0;-2.6098,2.5258,0;-2.6098,-.492,0;-3.4805,1.0162,0;-.9031,-5.2583,0;-6.7324,4.906,0;-4.3458,-.494,0;1.7264,-1.0097,0;-.868,1.5198,0;-3.4805,.0073,0;.873,1.5041,0;-2.1879,-2.4876,0;.4124,-2.5021,0;-3.6891,4.6502,0;-4.9892,2.3983,0;-2.1974,-3.9921,0;.4051,-4.0066,0;-4.9915,5.4034,0;-6.2927,3.1496,0;-2.1768,2.7758,0;-2.2882,-.8749,0;-2.9305,-.8756,0;-3.9727,.9284,0;-3.6534,1.4854,0;-1.4031,-5.2555,0;-.4031,-5.2611,0;-.9059,-5.7583,0;-6.4824,5.339,0;-6.9824,4.473,0;-7.1654,5.156,0;-4.5964,-.0613,0;-4.0952,-.9266,0;-4.7784,-.7446,0;1.3047,1.2518,0; |
Duplicates | CHEMBL100105_p0_t0 |
mol2_Path | /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100105_p0_t0.mol2 |
pdbqt_Path | /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100105_p0_t0.pdbqt |
sdf_Path | /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100105_p0_t0.sdf |