CHEMBL5199966_t0 (2542961) |
Formula | C19H20N4O |
MW | 320.39 |
InChIKey | SDIINVMYOGPUTN-PKSOQXRJNA-N |
Entry_Date | 2023-10-01 |
Net_Charge | 0 |
Number_Atoms | 44 |
Number_Heavy_Atoms | 24 |
Number_Rings | 5 |
Number_Bonds | 48 |
Rotat_Bonds | 2 |
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 | 0 |
XLogP3 | 0 |
XLogP | 2.44 |
logP | 3.125 |
PSA | 62.19 |
MR | 95.5724 |
ABS | 0.55 |
Solubility | soluble |
Aggregator | Pass |
PM7_Heat_of_Formation_kcal_per_mol | 51.19427 |
PM7_Total_Energy_ev | -3642.68067 |
PM7_Electronic_Energy_ev | -28841.39395 |
PM7_Dipole_Debye | 7.90747 |
PM7_Point_Group | C1 |
PM7_HOMO_Energy_ev | -8.003 |
PM7_LUMO_Energy_ev | -0.335 |
PM7_COSMO_Area_square_ang | 340.33 |
PM7_COSMO_Volue_cubic_ang | 379.14 |
PM7_Electron_Affinity_ev | 0.335 |
PM7_Ionization_Energy_ev | 8.003 |
PM7_Energy_Gap_ev | 7.668 |
PM7_Global_Hardness_ev | 3.834 |
PM7_Global_Softness_ev | 0.2608242044861763 |
PM7_Chemical_Potential_ev | -4.169 |
PM7_Electronigativity_ev | 4.169 |
PM7_Back_Donation_Energy_ev | -0.9585 |
PM7_Electrophilicity_ev | 2.2666354981742307 |
OPENEYE_Name | 2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylamino)-5-methyl-4~{H}-pyrazolo[1,5-a]pyrimidin-7-one |
SMILES | c1c2c(c(c3c1CCC3)Nc4cc5n(n4)c(=O)cc([nH]5)C)CCC2 |
Canonical_SMILES | Cc1cc(=O)n2c([nH]1)cc(n2)Nc1c2CCCc2cc2c1CCC2 |
InChI | 1/C19H20N4O/c1-11-8-18(24)23-17(20-11)10-16(22-23)21-19-14-6-2-4-12(14)9-13-5-3-7-15(13)19/h8-10,20H,2-7H2,1H3,(H,21,22)/f/h21H |
InChI_3D | 1S/C19H20N4O/c1-11-8-18(24)23-17(20-11)10-16(22-23)21-19-14-6-2-4-12(14)9-13-5-3-7-15(13)19/h8-10,20H,2-7H2,1H3,(H,21,22) |
AuxInfo | 1/1/N:19,17,18,13,14,15,16,10,1,2,11,3,4,5,6,8,9,12,7,22,23,20,21,24/E:(2,3)(4,5)(6,7)(12,13)(14,15)/F:m/E:m/rA:44nCCCCCCCCCCCCCCCCCCCNNNNOHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;s3;d4;d5s6;s2;d2;;d10;s10;s3;s4;s5;s6;s13s15;s14s16;s11;d8;s9s12s20;s9s11;s7s8;d12;s1;s2;s10;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s19;s22;s23;/rC:6.1629,-2.7561,0;2.6938,1.3168,0;6.6647,-1.8885,0;5.1579,-2.7483,0;6.1609,-1.0122,0;4.659,-1.8806,0;5.1609,-1.0132,0;3.2858,.5022,0;1.736,1.0058,0;;0,1.0058,0;.868,-.4979,0;7.6537,-1.6802,0;4.4866,-3.4908,0;6.8387,-.2625,0;3.6797,-2.0868,0;7.7613,-.6751,0;3.5731,-3.0821,0;-.8675,1.5033,0;2.6938,-.3126,0;1.736,-.0013,0;.868,1.5137,0;4.2858,.5023,0;.8674,-1.4979,0;6.4111,-3.1902,0;2.8483,1.7923,0;-.4327,-.2506,0;8.1537,-1.6811,0;7.705,-2.1776,0;4.8905,-3.7855,0;4.2358,-3.9233,0;6.4348,.0322,0;7.0895,.1701,0;3.1797,-2.0858,0;3.6284,-1.5894,0;7.9166,-.1998,0;8.2501,-.7799,0;3.4177,-3.5574,0;3.0842,-2.9772,0;-1.1162,1.0695,0;-1.3012,1.752,0;-.6187,1.937,0;.868,2.0137,0;4.5358,.9353,0; |
Duplicates | CHEMBL5199966_t0 |
mol2_Path | /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199966_t0.mol2 |
pdbqt_Path | /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199966_t0.pdbqt |
sdf_Path | /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199966_t0.sdf |