CompChem-Database: details for selected entry

CHEMBL5199743_s0_p0 (2542737)

FormulaC14H17NO
MW215.29
InChIKeySTRVIZPVROUMLH-UHFFFAOYNA-N
Entry_Date2023-10-01
Net_Charge0
Number_Atoms33
Number_Heavy_Atoms16
Number_Rings2
Number_Bonds34
Rotat_Bonds3
Unbranched_Chain4
Chiral_Centers1
ONatoms2
HB_Donor1
HB_Acceptor0
OpenEye_HB_Donors1
OpenEye_HB_Acceptors1
Lipinski_HB_Donors1
Lipinski_HB_Acceptors2
Lipinski_Violations0
XLogP30
XLogP2.88
logP2.76
PSA21.26
MR65.3317
ABS0.55
Solubilitysoluble
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol34.82007
PM7_Total_Energy_ev-2428.82476
PM7_Electronic_Energy_ev-16641.83308
PM7_Dipole_Debye1.0698
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-8.88
PM7_LUMO_Energy_ev0.02
PM7_COSMO_Area_square_ang256.08
PM7_COSMO_Volue_cubic_ang285.91
PM7_Electron_Affinity_ev-0.02
PM7_Ionization_Energy_ev8.88
PM7_Energy_Gap_ev8.9
PM7_Global_Hardness_ev4.45
PM7_Global_Softness_ev0.2247191011235955
PM7_Chemical_Potential_ev-4.43
PM7_Electronigativity_ev4.43
PM7_Back_Donation_Energy_ev-1.1125
PM7_Electrophilicity_ev2.2050449438202246
OPENEYE_Name(4~{R})-3,3-dimethyl-~{N}-prop-2-ynyl-chroman-4-amine
SMILESC#CCNC1c2ccccc2OCC1(C)C
Canonical_SMILESC#CCN[C@H]1c2ccccc2OCC1(C)C
InChI1/C14H17NO/c1-4-9-15-13-11-7-5-6-8-12(11)16-10-14(13,2)3/h1,5-8,13,15H,9-10H2,2-3H3
InChI_3D1S/C14H17NO/c1-4-9-15-13-11-7-5-6-8-12(11)16-10-14(13,2)3/h1,5-8,13,15H,9-10H2,2-3H3/t13-/m0/s1
AuxInfo1/0/N:1,12,13,2,3,4,5,6,14,9,7,8,10,11,15,16/E:(2,3)/rA:33cCCCCCCCCCCCCCCNOHHHHHHHHHHHHHHHHH/rB:t1;;d3;s3;s4;d5;d6s7;;s7;s9s10;s11;s11;s2;s10s14;s8s9;s1;s3;s4;s5;s6;s9;s9;s10;s12;s12;s12;s13;s13;s13;s14;s14;s15;/rC:2.6882,-4.6632,0;3.0332,-3.7246,0;;0,1.0057,0;.868,-.4978,0;.868,1.5138,0;1.736,-.0012,0;1.7374,1.0057,0;3.4774,1.0034,0;2.6026,-.5032,0;3.4761,-.0036,0;5.2002,.2965,0;3.8152,-.9444,0;3.3782,-2.786,0;3.7232,-1.8474,0;2.6052,1.5109,0;2.5157,-5.1324,0;-.4327,-.2506,0;-.4338,1.2544,0;.8677,-.9978,0;.8678,2.0138,0;3.6497,1.4728,0;3.9696,.9156,0;2.2803,-.8855,0;5.1144,.7891,0;5.6928,.3822,0;5.2859,-.1961,0;4.2856,-.7748,0;3.3448,-1.1139,0;3.9847,-1.4147,0;3.8475,-2.9585,0;2.9089,-2.6134,0;4.2159,-1.7621,0;
DuplicatesCHEMBL5199743_s0_p0
mol2_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199743_s0_p0.mol2
pdbqt_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199743_s0_p0.pdbqt
sdf_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199743_s0_p0.sdf