CompChem-Database: details for selected entry

CHEMBL5199783_p0 (2542778)

FormulaC19H21NO2
MW295.38
InChIKeyNNYXOGCZHAVPHL-UHFFFAOYNA-N
Entry_Date2023-10-01
Net_Charge0
Number_Atoms43
Number_Heavy_Atoms22
Number_Rings4
Number_Bonds46
Rotat_Bonds3
Unbranched_Chain2
Chiral_Centers2
ONatoms3
HB_Donor0
HB_Acceptor0
OpenEye_HB_Donors0
OpenEye_HB_Acceptors1
Lipinski_HB_Donors0
Lipinski_HB_Acceptors3
Lipinski_Violations0
XLogP30
XLogP3.38
logP3.5887
PSA21.7
MR90.69
ABS0.55
Solubilityhighly
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-17.02559
PM7_Total_Energy_ev-3392.76225
PM7_Electronic_Energy_ev-26305.47035
PM7_Dipole_Debye1.86891
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-8.317
PM7_LUMO_Energy_ev0.19
PM7_COSMO_Area_square_ang318.89
PM7_COSMO_Volue_cubic_ang367.95
PM7_Electron_Affinity_ev-0.19
PM7_Ionization_Energy_ev8.317
PM7_Energy_Gap_ev8.507
PM7_Global_Hardness_ev4.2535
PM7_Global_Softness_ev0.23510050546608674
PM7_Chemical_Potential_ev-4.0635
PM7_Electronigativity_ev4.0635
PM7_Back_Donation_Energy_ev-1.063375
PM7_Electrophilicity_ev1.9409935641236629
OPENEYE_Name(1~{R},3~{a}~{S},9~{b}~{R})-1-benzyl-8-methoxy-3,3~{a},4,9~{b}-tetrahydro-2~{H}-chromeno[4,3-b]pyrrole
SMILESc1ccc(cc1)CN2CCC3C2c4cc(ccc4OC3)OC
Canonical_SMILESCOc1ccc2c(c1)[C@H]1[C@@H](CO2)CCN1Cc1ccccc1
InChI1/C19H21NO2/c1-21-16-7-8-18-17(11-16)19-15(13-22-18)9-10-20(19)12-14-5-3-2-4-6-14/h2-8,11,15,19H,9-10,12-13H2,1H3
InChI_3D1S/C19H21NO2/c1-21-16-7-8-18-17(11-16)19-15(13-22-18)9-10-20(19)12-14-5-3-2-4-6-14/h2-8,11,15,19H,9-10,12-13H2,1H3/t15-,19-/m1/s1
AuxInfo1/0/N:18,1,2,3,4,5,7,6,13,14,8,19,15,10,17,12,9,11,16,20,22,21/E:(3,4)(5,6)/rA:43cCCCCCCCCCCCCCCCCCCCNOOHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;;s8;d4s5;s6d9;s7d8;;s13;;s9;s13s15s16;;s10;s14s16s19;s11s15;s12s18;s1;s2;s3;s4;s5;s6;s7;s8;s13;s13;s14;s14;s15;s15;s16;s17;s18;s18;s18;s19;s19;/rC:.14,5.4864,0;1.1183,5.6941,0;-.1748,4.5372,0;1.7885,4.9449,0;.4954,3.7881,0;.8679,-.4978,0;;.8679,1.5134,0;1.7358,1.0056,0;1.4805,3.9881,0;1.7371,0,0;0,1.0056,0;4.224,1.6775,0;3.817,2.5999,0;3.4748,.0022,0;2.6012,1.5124,0;3.4726,1.0054,0;-.8704,2.5031,0;2.1472,3.2429,0;2.814,2.4976,0;2.6038,-.4989,0;-.8675,1.5031,0;-.1934,5.8591,0;1.2736,6.1693,0;-.6643,4.4356,0;2.2776,5.0488,0;.338,3.3135,0;.8677,-.9978,0;-.4327,-.2506,0;.8679,2.0134,0;4.6578,1.9261,0;4.5166,1.272,0;3.7146,3.0893,0;4.293,2.7529,0;3.9671,.0895,0;3.6457,-.4677,0;2.1963,1.8057,0;3.0394,.7556,0;-.3704,2.5045,0;-1.3704,2.5016,0;-.8718,3.0031,0;2.5199,3.5763,0;1.7746,2.9095,0;
DuplicatesCHEMBL5199783_p0
mol2_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199783_p0.mol2
pdbqt_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199783_p0.pdbqt
sdf_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199783_p0.sdf