CHEMBL100443 (461) |
Formula | C24H25N7O3 |
MW | 459.51 |
InChIKey | AUXCJMRKPAJUAB-SWTRQRJNNA-N |
Entry_Date | 2023-09-01 |
Net_Charge | 0 |
Number_Atoms | 59 |
Number_Heavy_Atoms | 34 |
Number_Rings | 5 |
Number_Bonds | 63 |
Rotat_Bonds | 9 |
Unbranched_Chain | 2 |
Chiral_Centers | 0 |
ONatoms | 10 |
HB_Donor | 3 |
HB_Acceptor | 4 |
OpenEye_HB_Donors | 4 |
OpenEye_HB_Acceptors | 5 |
Lipinski_HB_Donors | 3 |
Lipinski_HB_Acceptors | 10 |
Lipinski_Violations | 0 |
XLogP3 | 0 |
XLogP | 1.46 |
logP | 3.1753 |
PSA | 140.96 |
MR | 127.577 |
ABS | 0.55 |
Solubility | soluble |
Aggregator | Pass |
PM7_Heat_of_Formation_kcal_per_mol | 43.60559 |
PM7_Total_Energy_ev | -5471.61648 |
PM7_Electronic_Energy_ev | -48371.30913 |
PM7_Dipole_Debye | 7.53504 |
PM7_Point_Group | C1 |
PM7_HOMO_Energy_ev | -8.136 |
PM7_LUMO_Energy_ev | -0.605 |
PM7_COSMO_Area_square_ang | 473.74 |
PM7_COSMO_Volue_cubic_ang | 541.5 |
PM7_Electron_Affinity_ev | 0.605 |
PM7_Ionization_Energy_ev | 8.136 |
PM7_Energy_Gap_ev | 7.531 |
PM7_Global_Hardness_ev | 3.7655 |
PM7_Global_Softness_ev | 0.2655689815429558 |
PM7_Chemical_Potential_ev | -4.3705 |
PM7_Electronigativity_ev | 4.3705 |
PM7_Back_Donation_Energy_ev | -0.941375 |
PM7_Electrophilicity_ev | 2.5363524432346303 |
OPENEYE_Name | ~{N}-[(3-amino-1,2-benzoxazol-6-yl)methyl]-2-[6-methyl-2-oxo-3-[[1-(2-pyridyl)cyclopropyl]methylamino]pyrazin-1-yl]acetamide |
SMILES | c1ccnc(c1)C2(CC2)CNc3c(=O)n(c(cn3)C)CC(=O)NCc4ccc5c(c4)onc5N |
Canonical_SMILES | O=C(Cn1c(C)cnc(c1=O)NCC1(CC1)c1ccccn1)NCc1ccc2c(c1)onc2N |
InChI | 1/C24H25N7O3/c1-15-11-28-22(29-14-24(7-8-24)19-4-2-3-9-26-19)23(33)31(15)13-20(32)27-12-16-5-6-17-18(10-16)34-30-21(17)25/h2-6,9-11H,7-8,12-14H2,1H3,(H2,25,30)(H,27,32)(H,28,29)/f/h27,29H,25H2 |
InChI_3D | 1S/C24H25N7O3/c1-15-11-28-22(29-14-24(7-8-24)19-4-2-3-9-26-19)23(33)31(15)13-20(32)27-12-16-5-6-17-18(10-16)34-30-21(17)25/h2-6,9-11H,7-8,12-14H2,1H3,(H2,25,30)(H,27,32)(H,28,29) |
AuxInfo | 1/1/N:21,1,2,5,4,3,18,19,7,6,13,22,23,24,14,9,8,10,11,17,12,15,16,20,29,25,31,27,30,26,28,33,32,34/E:(7,8)/F:m/E:m/rA:59nCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s1;;s2;s3;s4d6;s6d8;d5;s8;;d13;;s15;;;s18;s11s18s19;s14;s9;s17;s20;d7s11;d12;s13d15;s14s16s23;s12;s15s24;s17s22;d16;d17;s10s26;s1;s2;s3;s4;s5;s6;s7;s13;s18;s18;s19;s19;s21;s21;s21;s22;s22;s23;s23;s24;s24;s29;s29;s30;s31;/rC:-6.4699,11.2191,0;-5.487,11.4035,0;.868,-.4979,0;;-6.8072,10.2777,0;.868,1.5137,0;-4.8348,10.6386,0;1.736,-.0013,0;0,1.0058,0;1.736,1.0058,0;-6.1549,9.5128,0;2.6938,-.3126,0;-5.2165,3.9957,0;-4.3446,3.4957,0;-4.3535,5.5006,0;-3.4816,5.0006,0;-1.7379,3.0007,0;-7.7328,8.0337,0;-7.3865,7.0956,0;-6.7452,7.8654,0;-4.3446,2.4957,0;-.8675,1.5033,0;-2.6053,3.4982,0;-5.2259,6.9969,0;-5.1654,9.6894,0;3.2858,.5022,0;-5.2166,4.9957,0;-3.4728,3.9957,0;3.0028,-1.2637,0;-4.3577,6.5006,0;-1.735,2.0008,0;-2.6184,5.5056,0;-.8733,3.5033,0;2.6938,1.3168,0;-6.7943,11.5996,0;-5.3204,11.8749,0;.8677,-.9979,0;-.4327,-.2506,0;-7.299,10.1877,0;.868,2.0137,0;-4.3433,10.7308,0;-5.6491,3.7451,0;-8.2248,7.9444,0;-7.7355,8.5337,0;-7.0636,6.7139,0;-7.8184,6.8438,0;-4.8446,2.4957,0;-3.8446,2.4957,0;-4.3445,1.9957,0;-.6187,1.937,0;-1.1162,1.0695,0;-2.3566,3.932,0;-2.8541,3.0645,0;-4.9778,7.431,0;-5.474,6.5628,0;2.6682,-1.6352,0;3.4918,-1.3677,0;-3.9258,6.7525,0;-2.1672,1.7495,0; |
Duplicates | CHEMBL100443 |
mol2_Path | /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100443.mol2 |
pdbqt_Path | /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100443.pdbqt |
sdf_Path | /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100443.sdf |