CompChem-Database: details for selected entry

CHEMBL5199963 (2542958)

FormulaC21H19N3O
MW329.4
InChIKeyMVMYJVGEUOSIIR-UHFFFAOYNA-N
Entry_Date2023-10-01
Net_Charge0
Number_Atoms44
Number_Heavy_Atoms25
Number_Rings2
Number_Bonds45
Rotat_Bonds7
Unbranched_Chain5
Chiral_Centers0
ONatoms4
HB_Donor1
HB_Acceptor3
OpenEye_HB_Donors1
OpenEye_HB_Acceptors3
Lipinski_HB_Donors1
Lipinski_HB_Acceptors4
Lipinski_Violations0
XLogP30
XLogP3.64
logP3.81126
PSA71.05
MR101.607
ABS0.55
Solubilitypoorly
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol106.06228
PM7_Total_Energy_ev-3686.65647
PM7_Electronic_Energy_ev-25947.88557
PM7_Dipole_Debye10.26132
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-7.979
PM7_LUMO_Energy_ev-1.812
PM7_COSMO_Area_square_ang392.02
PM7_COSMO_Volue_cubic_ang420.8
PM7_Electron_Affinity_ev1.812
PM7_Ionization_Energy_ev7.979
PM7_Energy_Gap_ev6.167
PM7_Global_Hardness_ev3.0835
PM7_Global_Softness_ev0.32430679422733905
PM7_Chemical_Potential_ev-4.8955
PM7_Electronigativity_ev4.8955
PM7_Back_Donation_Energy_ev-0.770875
PM7_Electrophilicity_ev3.886155383492784
OPENEYE_Name2-[(2~{E},4~{E})-5-[6-[2-hydroxyethyl(methyl)amino]-2-naphthyl]penta-2,4-dienylidene]propanedinitrile
SMILESC(#N)C(=CC=CC=Cc1ccc2cc(ccc2c1)N(C)CCO)C#N
Canonical_SMILESOCCN(c1ccc2c(c1)ccc(c2)/C=C/C=C/C=C(C#N)C#N)C
InChI1/C21H19N3O/c1-24(11-12-25)21-10-9-19-13-17(7-8-20(19)14-21)5-3-2-4-6-18(15-22)16-23/h2-10,13-14,25H,11-12H2,1H3
InChI_3D1S/C21H19N3O/c1-24(11-12-25)21-10-9-19-13-17(7-8-20(19)14-21)5-3-2-4-6-18(15-22)16-23/h2-10,13-14,25H,11-12H2,1H3/b4-2+,5-3+
AuxInfo1/0/N:19,15,14,16,13,17,5,3,4,6,20,21,7,8,1,2,11,18,9,10,12,22,23,24,25/E:(15,16)(22,23)/rA:44cCCCCCCCCCCCCCCCCCCCCCNNNOHHHHHHHHHHHHHHHHHHH/rB:;;;d3;d4;;;s4s7;s3s8d9;s5d7;s6d8;s11;w13;s14;w15;s16;s1s2d17;;;s20;t1;t2;s12s19s20;s21;s3;s4;s5;s6;s7;s8;s13;s14;s15;s16;s17;s19;s19;s19;s20;s20;s21;s21;s25;/rC:-1.7249,-5.0025,0;-3.457,-5.0049,0;.8679,1.5135,0;2.6038,-.4989,0;0,1.0057,0;3.4748,.0022,0;.8679,-.4978,0;2.6012,1.5124,0;1.7371,0,0;1.7358,1.0057,0;;3.4735,1.0079,0;-.8653,-.5012,0;-.8639,-1.5012,0;-1.7292,-2.0025,0;-1.7278,-3.0025,0;-2.5931,-3.5037,0;-2.5917,-4.5037,0;5.2056,1.0084,0;4.3391,2.5081,0;4.3389,3.5081,0;-.8582,-5.5012,0;-4.3223,-5.5061,0;4.3394,1.5081,0;4.3386,4.5081,0;.8679,2.0135,0;2.6037,-.9989,0;-.4337,1.2544,0;3.9078,-.2479,0;.8677,-.9978,0;2.5999,2.0124,0;-1.2987,-.2518,0;-.4305,-1.7506,0;-2.1626,-1.7531,0;-1.2944,-3.2518,0;-3.0265,-3.2543,0;4.9557,.5753,0;5.4554,1.4414,0;5.6386,.7585,0;3.8391,2.508,0;4.8391,2.5083,0;4.8389,3.5083,0;3.8389,3.508,0;4.7715,4.7582,0;
DuplicatesCHEMBL5199963
mol2_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199963.mol2
pdbqt_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199963.pdbqt
sdf_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199963.sdf