CompChem-Database: details for selected entry

CHEMBL100493_s0_p7 (513)

FormulaC27H30N5O
MW440.57
InChIKeyRJKFZZBPTCGMAY-MLRYAWPANA-O
Entry_Date2023-09-01
Net_Charge1
Number_Atoms63
Number_Heavy_Atoms33
Number_Rings4
Number_Bonds66
Rotat_Bonds8
Unbranched_Chain2
Chiral_Centers1
ONatoms6
HB_Donor1
HB_Acceptor3
OpenEye_HB_Donors2
OpenEye_HB_Acceptors4
Lipinski_HB_Donors1
Lipinski_HB_Acceptors6
Lipinski_Violations0
XLogP30
XLogP2.81
logP2.32768
PSA76.84
MR137.115
ABS0.55
Solubilitymoderately
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol228.09038
PM7_Total_Energy_ev-4939.43141
PM7_Electronic_Energy_ev-45211.07265
PM7_Dipole_Debye14.59386
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-11.863
PM7_LUMO_Energy_ev-3.844
PM7_COSMO_Area_square_ang475.31
PM7_COSMO_Volue_cubic_ang562.09
PM7_Electron_Affinity_ev3.844
PM7_Ionization_Energy_ev11.863
PM7_Energy_Gap_ev8.019
PM7_Global_Hardness_ev4.0095
PM7_Global_Softness_ev0.24940765681506422
PM7_Chemical_Potential_ev-7.8535
PM7_Electronigativity_ev7.8535
PM7_Back_Donation_Energy_ev-1.002375
PM7_Electrophilicity_ev7.691415669036039
OPENEYE_Namebenzhydryl-[2-[4-[(~{S})-cyano-(2-methyl-3-pyridyl)methyl]piperazin-1-yl]-2-oxo-ethyl]ammonium
SMILESC(#N)C(c1cccnc1C)N2CCN(CC2)C(=O)C[NH2+]C(c3ccccc3)c4ccccc4
Canonical_SMILESN#C[C@H](c1cccnc1C)N1CCN(CC1)C(=O)C[NH2+]C(c1ccccc1)c1ccccc1
InChI1/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_3D1S/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
AuxInfo1/1/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;
DuplicatesCHEMBL100493_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