CompChem-Database: details for selected entry

CHEMBL5199885_m2_p7 (2542880)

FormulaC19H28ClN3
MW333.9
InChIKeyPGOIEJRQDWRZQU-JDUBBNLNNA-P
Entry_Date2023-10-01
Net_Charge2
Number_Atoms51
Number_Heavy_Atoms23
Number_Rings3
Number_Bonds53
Rotat_Bonds4
Unbranched_Chain2
Chiral_Centers0
ONatoms3
HB_Donor2
HB_Acceptor0
OpenEye_HB_Donors5
OpenEye_HB_Acceptors0
Lipinski_HB_Donors2
Lipinski_HB_Acceptors3
Lipinski_Violations0
XLogP30
XLogP4.2
logP2.364
PSA49.18
MR100.429
ABS0.55
Solubilitysoluble
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol359.06197
PM7_Total_Energy_ev-3522.3357
PM7_Electronic_Energy_ev-28578.54105
PM7_Dipole_Debye44.04285
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-13.294
PM7_LUMO_Energy_ev-6.541
PM7_COSMO_Area_square_ang373.54
PM7_COSMO_Volue_cubic_ang426.65
PM7_Electron_Affinity_ev6.541
PM7_Ionization_Energy_ev13.294
PM7_Energy_Gap_ev6.753
PM7_Global_Hardness_ev3.3765
PM7_Global_Softness_ev0.2961646675551607
PM7_Chemical_Potential_ev-9.9175
PM7_Electronigativity_ev9.9175
PM7_Back_Donation_Energy_ev-0.844125
PM7_Electrophilicity_ev14.5649054124093
OPENEYE_Name(4-azaniumylcyclohexyl)-[[1-(4-chlorophenyl)-2,5-dimethyl-pyrrol-3-yl]methyl]ammonium
SMILESc1cc(ccc1n2c(cc(c2C)C[NH2+]C3CCC(CC3)[NH3+])C)Cl
Canonical_SMILES[NH3+][C@@H]1CC[C@H](CC1)[NH2+]Cc1cc(n(c1C)c1ccc(cc1)Cl)C
InChI1/C19H26ClN3/c1-13-11-15(12-22-18-7-5-17(21)6-8-18)14(2)23(13)19-9-3-16(20)4-10-19/h3-4,9-11,17-18,22H,5-8,12,21H2,1-2H3/p+2/fC19H28ClN3/h21-22H/q+2
InChI_3D1S/C19H26ClN3/c1-13-11-15(12-22-18-7-5-17(21)6-8-18)14(2)23(13)19-9-3-16(20)4-10-19/h3-4,9-11,17-18,22H,5-8,12,21H2,1-2H3/p+2/t17-,18-
AuxInfo1/1/N:17,18,3,4,11,12,13,14,1,2,5,19,9,10,6,8,15,16,7,23,21,22,20/E:(3,4)(5,6)(7,8)(9,10)/F:m/E:m/rA:51nCCCCCCCCCCCCCCCCCCCNN+N+ClHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;s5;s1d2;s3d4;d5;d6;;;s11;s12;s11s12;s13s14;s9;s10;s6;s7s9s10;s15;s16s19;s8;s1;s2;s3;s4;s5;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s17;s17;s17;s18;s18;s18;s19;s19;s21;s21;s22;s21;s22;/rC:-.369,3.0388,0;1.366,3.0414,0;-.3705,4.044,0;1.3645,4.0466,0;;1.0015,0,0;.4993,2.5426,0;.4962,4.553,0;-.3065,.9518,0;1.3133,.9518,0;4.4394,-1.9522,0;4.0209,-3.636,0;3.4639,-1.7097,0;3.0454,-3.3935,0;4.713,-2.9141,0;2.7619,-2.4292,0;-1.2577,1.2604,0;2.2648,1.2595,0;1.5883,-.8097,0;.5008,1.5426,0;5.744,-4.3281,0;2.1751,-1.6195,0;.4947,5.553,0;-.8013,2.7875,0;1.799,2.7915,0;-.8047,4.292,0;1.7978,4.296,0;-.2944,-.4041,0;4.9367,-1.9005,0;4.4744,-1.4534,0;3.8184,-4.0931,0;4.4362,-3.9144,0;3.6678,-1.2532,0;3.0502,-1.4288,0;2.5484,-3.4481,0;3.0119,-3.8924,0;5.1624,-2.695,0;2.3131,-2.6496,0;-1.412,.7848,0;-1.1034,1.736,0;-1.7333,1.4147,0;2.4186,.7837,0;2.1109,1.7352,0;2.7405,1.4133,0;1.1834,-1.1031,0;1.9932,-.5163,0;5.34,-4.6226,0;6.148,-4.0335,0;2.58,-1.326,0;6.0386,-4.7321,0;1.7703,-1.9129,0;
DuplicatesCHEMBL5199885_m2_p7;CHEMBL5222600_p7
mol2_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199885_m2_p7.mol2
pdbqt_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199885_m2_p7.pdbqt
sdf_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199885_m2_p7.sdf