CHEMBL101597_t0 (1700) |
Formula | C25H24N8O |
MW | 452.52 |
InChIKey | DCULNHNSEJSWNW-SREBMQDQNA-N |
Entry_Date | 2023-09-01 |
Net_Charge | 0 |
Number_Atoms | 60 |
Number_Heavy_Atoms | 34 |
Number_Rings | 5 |
Number_Bonds | 64 |
Rotat_Bonds | 8 |
Unbranched_Chain | 4 |
Chiral_Centers | 0 |
ONatoms | 9 |
HB_Donor | 1 |
HB_Acceptor | 6 |
OpenEye_HB_Donors | 1 |
OpenEye_HB_Acceptors | 6 |
Lipinski_HB_Donors | 1 |
Lipinski_HB_Acceptors | 9 |
Lipinski_Violations | 1 |
XLogP3 | 0 |
XLogP | 5.09 |
logP | 3.7233 |
PSA | 107.78 |
MR | 137.501 |
ABS | 0.55 |
Solubility | soluble |
Aggregator | Pass |
PM7_Heat_of_Formation_kcal_per_mol | 181.22211 |
PM7_Total_Energy_ev | -5174.92612 |
PM7_Electronic_Energy_ev | -47967.32137 |
PM7_Dipole_Debye | 5.55717 |
PM7_Point_Group | C1 |
PM7_HOMO_Energy_ev | -8.717 |
PM7_LUMO_Energy_ev | -0.8 |
PM7_COSMO_Area_square_ang | 441.03 |
PM7_COSMO_Volue_cubic_ang | 547.93 |
PM7_Electron_Affinity_ev | 0.8 |
PM7_Ionization_Energy_ev | 8.717 |
PM7_Energy_Gap_ev | 7.917 |
PM7_Global_Hardness_ev | 3.9585 |
PM7_Global_Softness_ev | 0.2526209422761147 |
PM7_Chemical_Potential_ev | -4.7585 |
PM7_Electronigativity_ev | 4.7585 |
PM7_Back_Donation_Energy_ev | -0.989625 |
PM7_Electrophilicity_ev | 2.8600887015283565 |
OPENEYE_Name | 2-[2-butyl-1-[[4-[2-(2~{H}-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]-1-oxido-pyrazin-1-ium |
SMILES | c1ccc(c(c1)c2ccc(cc2)Cn3cc(nc3CCCC)c4cncc[n+]4[O-])c5nn[nH]n5 |
Canonical_SMILES | CCCCc1nc(cn1Cc1ccc(cc1)c1ccccc1c1n[nH]nn1)C1CNCCN1O |
InChI | 1/C25H24N8O/c1-2-3-8-24-27-22(23-15-26-13-14-33(23)34)17-32(24)16-18-9-11-19(12-10-18)20-6-4-5-7-21(20)25-28-30-31-29-25/h4-7,9-15,17H,2-3,8,16H2,1H3,(H,28,29,30,31)/f/h30H |
InChI_3D | 1S/C25H30N8O/c1-2-3-8-24-27-22(23-15-26-13-14-33(23)34)17-32(24)16-18-9-11-19(12-10-18)20-6-4-5-7-21(20)25-28-30-31-29-25/h4-7,9-12,17,23,26,34H,2-3,8,13-16H2,1H3,(H,28,29,30,31) |
AuxInfo | 1/1/N:21,24,25,1,2,3,4,23,7,8,5,6,9,12,10,22,11,16,13,14,15,17,18,20,19,26,27,28,29,30,31,32,33,34/E:(9,10)(11,12)(28,29)(30,31)/F:21,24,25,1,2,3,4,23,7,8,5,6,9,12,10,22,11,16,13,14,15,17,18,20,19,26,27,29,28,31,30,32,33,34/E:(9,10)(11,12)/CRV:33.5/rA:58nCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNN+O-HHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;d5;s6;;;;d9;s5d6;d3s13;d4s14;s7d8;d11;s10s17;s15;;;s16;s20;s21;s23s24;s9d10;s17d20;s19;d19;d28;s29s30;s11s20s22;s12d18;s33;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s21;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s31;/rC:11.3102,.1655,0;11.9074,.9676,0;10.3163,.2758,0;11.5065,1.8895,0;7.7773,2.3076,0;7.586,.5831,0;6.7782,2.4184,0;6.5869,.6939,0;;1.7348,0,0;3.5152,1.0944,0;0,1.0051,0;8.1761,1.3905,0;9.9154,1.1976,0;10.5085,2.0091,0;6.178,1.6121,0;2.6023,1.5026,0;1.7348,1.0051,0;10.1098,2.9262,0;3.6913,2.7044,0;5.3288,6.3539,0;5.1841,1.7224,0;4.1007,3.6168,0;4.9194,5.4415,0;4.51,4.5292,0;.8674,-.4976,0;2.7111,2.4981,0;9.1328,3.1396,0;10.6202,3.7866,0;9.0363,4.1364,0;9.9538,4.5384,0;4.1902,1.8326,0;.8674,1.5126,0;.8674,2.5126,0;11.5096,-.2931,0;12.4041,.9103,0;10.0195,-.1266,0;11.8051,2.2905,0;8.0741,2.7099,0;7.7874,.1255,0;6.5788,2.8769,0;6.2919,.2903,0;-.4327,-.2506,0;2.1675,-.2506,0;3.6169,.6049,0;-.4337,1.2538,0;4.8726,6.5586,0;5.785,6.1492,0;5.5335,6.8101,0;5.2392,2.2193,0;5.1289,1.2254,0;4.5568,3.4121,0;3.6445,3.8215,0;5.3756,5.2368,0;4.4632,5.6462,0;4.9662,4.3245,0;4.0539,4.7338,0;10.061,5.0268,0; |
Duplicates | CHEMBL101597_t0 |
mol2_Path | /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101597_t0.mol2 |
pdbqt_Path | /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101597_t0.pdbqt |
sdf_Path | /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101597_t0.sdf |