CHEMBL100199_p7 (220) |
Formula | C19H30N5O2 |
MW | 360.48 |
InChIKey | FTEUKQAUVHDQHU-YIPBWTTHNA-O |
Entry_Date | 2023-09-01 |
Net_Charge | 1 |
Number_Atoms | 56 |
Number_Heavy_Atoms | 26 |
Number_Rings | 3 |
Number_Bonds | 58 |
Rotat_Bonds | 8 |
Unbranched_Chain | 3 |
Chiral_Centers | 0 |
ONatoms | 7 |
HB_Donor | 2 |
HB_Acceptor | 2 |
OpenEye_HB_Donors | 2 |
OpenEye_HB_Acceptors | 3 |
Lipinski_HB_Donors | 2 |
Lipinski_HB_Acceptors | 7 |
Lipinski_Violations | 0 |
XLogP3 | 0 |
XLogP | 1.95 |
logP | 1.8891 |
PSA | 63.71 |
MR | 112.653 |
ABS | 0.55 |
Solubility | moderately |
Aggregator | Pass |
PM7_Heat_of_Formation_kcal_per_mol | 80.06164 |
PM7_Total_Energy_ev | -4254.69218 |
PM7_Electronic_Energy_ev | -35821.82747 |
PM7_Dipole_Debye | 10.95547 |
PM7_Point_Group | C1 |
PM7_HOMO_Energy_ev | -11.121 |
PM7_LUMO_Energy_ev | -3.468 |
PM7_COSMO_Area_square_ang | 398.73 |
PM7_COSMO_Volue_cubic_ang | 451.59 |
PM7_Electron_Affinity_ev | 3.468 |
PM7_Ionization_Energy_ev | 11.121 |
PM7_Energy_Gap_ev | 7.653 |
PM7_Global_Hardness_ev | 3.8265 |
PM7_Global_Softness_ev | 0.2613354240167255 |
PM7_Chemical_Potential_ev | -7.2945 |
PM7_Electronigativity_ev | 7.2945 |
PM7_Back_Donation_Energy_ev | -0.956625 |
PM7_Electrophilicity_ev | 6.952793708349667 |
OPENEYE_Name | 3-ethyl-2-oxo-~{N}-[2-(4-propylpiperazin-1-ium-1-yl)ethyl]benzimidazole-1-carboxamide |
SMILES | c1ccc2c(c1)n(c(=O)n2CC)C(=O)NCC[NH+]3CCN(CC3)CCC |
Canonical_SMILES | CCCN1CC[NH+](CC1)CCNC(=O)n1c2ccccc2n(c1=O)CC |
InChI | 1/C19H29N5O2/c1-3-10-21-12-14-22(15-13-21)11-9-20-18(25)24-17-8-6-5-7-16(17)23(4-2)19(24)26/h5-8H,3-4,9-15H2,1-2H3,(H,20,25)/p+1/fC19H30N5O2/h20,22H/q+1 |
InChI_3D | 1S/C19H29N5O2/c1-3-10-21-12-14-22(15-13-21)11-9-20-18(25)24-17-8-6-5-7-16(17)23(4-2)19(24)26/h5-8H,3-4,9-15H2,1-2H3,(H,20,25)/p+1 |
AuxInfo | 1/1/N:13,14,15,16,2,1,4,3,19,17,18,9,10,11,12,6,5,8,7,24,22,23,21,20,26,25/E:(12,13)(14,15)/F:m/E:m/rA:56nCCCCCCCCCCCCCCCCCCCNNNN+NOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;;s9;s10;;;s13;s14;s15;;s18;s5s7s8;s6s7s16;s9s10s17;s11s12s18;s8s19;d7;d8;s1;s2;s3;s4;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s24;s23;/rC:;0,-1.0058,0;.868,.5079,0;.868,-1.5037,0;1.736,0,0;1.736,-1.0071,0;3.2858,-.5036,0;3.0029,1.262,0;5.2352,5.6342,0;4.3188,7.1072,0;4.3818,5.1032,0;3.4654,6.5762,0;7.7468,8.2183,0;3.3117,-3.2205,0;6.8977,7.69,0;3.0028,-2.2695,0;6.0486,7.1618,0;2.9518,3.9073,0;2.6428,2.9563,0;2.6938,.311,0;2.6938,-1.3184,0;5.1995,6.6335,0;3.4927,5.5716,0;2.3337,2.0052,0;4.2858,-.5035,0;3.981,1.4699,0;-.4337,.2487,0;-.4327,-1.2564,0;.868,1.0079,0;.8677,-2.0037,0;5.7243,5.7381,0;5.422,5.1704,0;3.9853,7.4797,0;4.6281,7.5,0;4.7164,4.7316,0;4.0747,4.7086,0;2.9757,6.4751,0;3.2799,7.0405,0;7.4826,8.6428,0;8.0109,7.7938,0;8.1713,8.4824,0;2.8362,-3.375,0;3.7873,-3.0661,0;3.4662,-3.6961,0;7.1618,7.2655,0;6.6336,8.1146,0;3.4783,-2.115,0;2.5272,-2.424,0;6.3127,6.7372,0;5.7845,7.5863,0;2.4763,4.0618,0;3.4274,3.7528,0;3.1183,2.8017,0;2.1673,3.1108,0;1.8447,1.9013,0;2.9978,5.6431,0; |
Duplicates | CHEMBL100199_p7 |
mol2_Path | /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100199_p7.mol2 |
pdbqt_Path | /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100199_p7.pdbqt |
sdf_Path | /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100199_p7.sdf |