CHEMBL100493_s0_p7 (513) |
Formula | C27H30N5O |
MW | 440.57 |
InChIKey | RJKFZZBPTCGMAY-MLRYAWPANA-O |
Entry_Date | 2023-09-01 |
Net_Charge | 1 |
Number_Atoms | 63 |
Number_Heavy_Atoms | 33 |
Number_Rings | 4 |
Number_Bonds | 66 |
Rotat_Bonds | 8 |
Unbranched_Chain | 2 |
Chiral_Centers | 1 |
ONatoms | 6 |
HB_Donor | 1 |
HB_Acceptor | 3 |
OpenEye_HB_Donors | 2 |
OpenEye_HB_Acceptors | 4 |
Lipinski_HB_Donors | 1 |
Lipinski_HB_Acceptors | 6 |
Lipinski_Violations | 0 |
XLogP3 | 0 |
XLogP | 2.81 |
logP | 2.32768 |
PSA | 76.84 |
MR | 137.115 |
ABS | 0.55 |
Solubility | moderately |
Aggregator | Pass |
PM7_Heat_of_Formation_kcal_per_mol | 228.09038 |
PM7_Total_Energy_ev | -4939.43141 |
PM7_Electronic_Energy_ev | -45211.07265 |
PM7_Dipole_Debye | 14.59386 |
PM7_Point_Group | C1 |
PM7_HOMO_Energy_ev | -11.863 |
PM7_LUMO_Energy_ev | -3.844 |
PM7_COSMO_Area_square_ang | 475.31 |
PM7_COSMO_Volue_cubic_ang | 562.09 |
PM7_Electron_Affinity_ev | 3.844 |
PM7_Ionization_Energy_ev | 11.863 |
PM7_Energy_Gap_ev | 8.019 |
PM7_Global_Hardness_ev | 4.0095 |
PM7_Global_Softness_ev | 0.24940765681506422 |
PM7_Chemical_Potential_ev | -7.8535 |
PM7_Electronigativity_ev | 7.8535 |
PM7_Back_Donation_Energy_ev | -1.002375 |
PM7_Electrophilicity_ev | 7.691415669036039 |
OPENEYE_Name | benzhydryl-[2-[4-[(~{S})-cyano-(2-methyl-3-pyridyl)methyl]piperazin-1-yl]-2-oxo-ethyl]ammonium |
SMILES | C(#N)C(c1cccnc1C)N2CCN(CC2)C(=O)C[NH2+]C(c3ccccc3)c4ccccc4 |
Canonical_SMILES | N#C[C@H](c1cccnc1C)N1CCN(CC1)C(=O)C[NH2+]C(c1ccccc1)c1ccccc1 |
InChI | 1/C27H29N5O/c1-21-24(13-8-14-29-21)25(19-28)31-15-17-32(18-16-31)26(33)20-30-27(22-9-4-2-5-10-22)23-11-6-3-7-12-23/h2-14,25,27,30H,15-18,20H2,1H3/p+1/fC27H30N5O/h30H/q+1 |
InChI_3D | 1S/C27H29N5O/c1-21-24(13-8-14-29-21)25(19-28)31-15-17-32(18-16-31)26(33)20-30-27(22-9-4-2-5-10-22)23-11-6-3-7-12-23/h2-14,25,27,30H,15-18,20H2,1H3/p+1/t25-/m1/s1 |
AuxInfo | 1/1/N:24,2,3,4,5,6,7,8,9,10,11,12,13,14,22,23,20,21,1,25,18,15,16,17,26,19,27,28,29,32,31,30,33/E:(2,3)(4,5,6,7)(9,10,11,12)(15,16)(17,18)(22,23)/F:m/E:m/rA:63cCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNN+OHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d2;s2;d3;s3;;s4;d5;s6;d7;d8;s8;d9s10;d11s12;s13;d17;;;;s20;s21;s18;s19;s1s17;s15s16;t1;d14s18;s19s20s21;s22s23s26;s25s27;d19;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s24;s25;s25;s26;s27;s32;s32;/rC:1.2315,-.8691,0;1.4381,-5.0084,0;8.9589,-5.0193,0;1.9368,-4.1417,0;1.9343,-5.8767,0;8.4601,-5.8861,0;8.4626,-4.1511,0;-.8675,.4975,0;2.942,-4.1431,0;2.9395,-5.8781,0;7.4549,-5.8847,0;7.4574,-4.1497,0;;-.8675,1.5027,0;3.4485,-5.0113,0;6.9485,-5.0164,0;.8675,.4975,0;.8675,1.5027,0;5.2028,-2.0139,0;3.4722,-2.0138,0;4.3417,-.5126,0;2.6024,-1.51,0;3.472,-.0088,0;2.3856,2.3732,0;5.2014,-3.0139,0;1.7328,-.0038,0;5.1985,-5.0139,0;.7303,-1.7344,0;0,2.0104,0;4.3375,-1.5126,0;2.5981,-.505,0;5.1999,-4.0139,0;6.0696,-1.5151,0;.9381,-5.0077,0;9.4589,-5.0201,0;1.6868,-3.7086,0;1.6831,-6.3089,0;8.7101,-6.3191,0;8.7139,-3.7188,0;-1.3001,.2469,0;3.1914,-3.7097,0;3.1876,-6.3122,0;7.2056,-6.318,0;7.2093,-3.7156,0;0,-.5,0;-1.3012,1.7514,0;3.7937,-2.3967,0;3.1506,-2.3966,0;4.5139,-.0432,0;4.8339,-.6011,0;2.4317,-1.9799,0;2.1098,-1.4243,0;3.1527,.3759,0;3.7947,.3731,0;2.1369,2.807,0;2.8194,2.6219,0;2.6343,1.9395,0;5.7014,-3.0146,0;4.7014,-3.0132,0;1.9834,.4289,0;5.1977,-5.5139,0;5.6999,-4.0146,0;4.6999,-4.0132,0; |
Duplicates | CHEMBL100493_s0_p7 |
mol2_Path | /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100493_s0_p7.mol2 |
pdbqt_Path | /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100493_s0_p7.pdbqt |
sdf_Path | /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100493_s0_p7.sdf |