ChEBI6541_t0 (2887) |
Formula | C22H23ClN6O |
MW | 422.92 |
InChIKey | PSIFNNKUMBGKDQ-LNNLXFCONA-N |
Entry_Date | 2023-11-01 |
Net_Charge | 0 |
Number_Atoms | 53 |
Number_Heavy_Atoms | 30 |
Number_Rings | 4 |
Number_Bonds | 56 |
Rotat_Bonds | 9 |
Unbranched_Chain | 4 |
Chiral_Centers | 0 |
ONatoms | 7 |
HB_Donor | 2 |
HB_Acceptor | 5 |
OpenEye_HB_Donors | 2 |
OpenEye_HB_Acceptors | 5 |
Lipinski_HB_Donors | 2 |
Lipinski_HB_Acceptors | 7 |
Lipinski_Violations | 1 |
XLogP3 | 0 |
XLogP | 5.27 |
logP | 4.2668 |
PSA | 92.51 |
MR | 117.108 |
ABS | 0.55 |
Solubility | very |
Aggregator | Pass |
PM7_Heat_of_Formation_kcal_per_mol | 87.93204 |
PM7_Total_Energy_ev | -4689.73999 |
PM7_Electronic_Energy_ev | -41165.53417 |
PM7_Dipole_Debye | 9.96792 |
PM7_Point_Group | C1 |
PM7_HOMO_Energy_ev | -9.185 |
PM7_LUMO_Energy_ev | -1.152 |
PM7_COSMO_Area_square_ang | 419.97 |
PM7_COSMO_Volue_cubic_ang | 506.82 |
PM7_Electron_Affinity_ev | 1.152 |
PM7_Ionization_Energy_ev | 9.185 |
PM7_Energy_Gap_ev | 8.033 |
PM7_Global_Hardness_ev | 4.0165 |
PM7_Global_Softness_ev | 0.24897298643097224 |
PM7_Chemical_Potential_ev | -5.1685 |
PM7_Electronigativity_ev | 5.1685 |
PM7_Back_Donation_Energy_ev | -1.004125 |
PM7_Electrophilicity_ev | 3.3254565230922446 |
OPENEYE_Name | [2-butyl-5-chloro-3-[[4-[2-(1~{H}-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]methanol |
SMILES | c1ccc(c(c1)c2ccc(cc2)Cn3c(c(nc3CCCC)Cl)CO)c4nnn[nH]4 |
Canonical_SMILES | CCCCc1nc(c(n1Cc1ccc(cc1)c1ccccc1c1nnn[nH]1)CO)Cl |
InChI | 1/C22H23ClN6O/c1-2-3-8-20-24-21(23)19(14-30)29(20)13-15-9-11-16(12-10-15)17-6-4-5-7-18(17)22-25-27-28-26-22/h4-7,9-12,30H,2-3,8,13-14H2,1H3,(H,25,26,27,28)/f/h25H |
InChI_3D | 1S/C22H23ClN6O/c1-2-3-8-20-24-21(23)19(14-30)29(20)13-15-9-11-16(12-10-15)17-6-4-5-7-18(17)22-25-27-28-26-22/h4-7,9-12,30H,2-3,8,13-14H2,1H3,(H,25,26,27,28) |
AuxInfo | 1/1/N:17,21,22,1,2,3,4,20,7,8,5,6,18,19,12,9,10,11,13,16,14,15,30,23,24,27,25,26,28,29/E:(9,10)(11,12)(25,26)(27,28)/F:17,21,22,1,2,3,4,20,7,8,5,6,18,19,12,9,10,11,13,16,14,15,30,23,27,24,26,25,28,29/E:(9,10)(11,12)/rA:53nCCCCCCCCCCCCCCCCCCCCCCNNNNNNOClHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;d5;s6;s5d6;d3s9;d4s10;s7d8;;d13;s11;;;s12;s13;s16;s17;s20s21;s14d16;d15;s24;d25;s15s26;s13s16s18;s19;s14;s1;s2;s3;s4;s5;s6;s7;s8;s17;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s27;s29;/rC:-.076,7.8498,0;.7864,8.3562,0;-.0744,6.8498,0;1.6592,7.8575,0;1.6693,4.1049,0;-.0657,4.1023,0;1.6709,3.0997,0;-.0641,3.0971,0;.8011,4.6011,0;.7984,6.3511,0;1.6696,6.8524,0;.8041,2.5907,0;;.3065,-.9519,0;2.5378,6.3563,0;1.6196,0,0;3.4943,-2.5466,0;.8057,1.5907,0;-.9512,.3087,0;2.5711,.3078,0;3.1866,-1.5952,0;2.8788,-.6437,0;1.3079,-.9519,0;2.6438,5.3619,0;3.6242,5.1576,0;4.1236,6.0259,0;3.4487,6.7701,0;.8072,.5907,0;-1.9024,.6173,0;-.2824,-1.7601,0;-.5101,8.0979,0;.7834,8.8562,0;-.5066,6.5985,0;2.0903,8.1107,0;2.1016,4.3562,0;-.4987,4.3522,0;2.105,2.8517,0;-.4975,2.8477,0;3.0186,-2.7005,0;3.9701,-2.3928,0;3.6482,-3.0224,0;1.3057,1.5915,0;.3057,1.5899,0;-1.1055,-.1669,0;-.7969,.7842,0;3.0468,.4616,0;2.4172,.7835,0;3.6623,-1.4413,0;2.7108,-1.7491,0;2.4031,-.7976,0;3.3546,-.4898,0;3.5499,7.2598,0;-2.2738,.2826,0; |
Duplicates | ChEBI6541_t0 |
mol2_Path | /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/ChEBI6541_t0.mol2 |
pdbqt_Path | /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/ChEBI6541_t0.pdbqt |
sdf_Path | /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/ChEBI6541_t0.sdf |