CompChem-Database: details for selected entry

CHEMBL5199634_s0_p0 (2542614)

FormulaC20H29NO3
MW331.45
InChIKeyZWIWXTZAACGRQQ-UHFFFAOYNA-N
Entry_Date2023-10-01
Net_Charge0
Number_Atoms53
Number_Heavy_Atoms24
Number_Rings3
Number_Bonds55
Rotat_Bonds6
Unbranched_Chain2
Chiral_Centers1
ONatoms4
HB_Donor1
HB_Acceptor1
OpenEye_HB_Donors1
OpenEye_HB_Acceptors2
Lipinski_HB_Donors1
Lipinski_HB_Acceptors4
Lipinski_Violations0
XLogP30
XLogP3.45
logP3.8035
PSA47.56
MR100.338
ABS0.55
Solubilityvery
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-110.11252
PM7_Total_Energy_ev-3920.03189
PM7_Electronic_Energy_ev-31558.36564
PM7_Dipole_Debye2.93808
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-8.747
PM7_LUMO_Energy_ev-0.504
PM7_COSMO_Area_square_ang373.86
PM7_COSMO_Volue_cubic_ang424.21
PM7_Electron_Affinity_ev0.504
PM7_Ionization_Energy_ev8.747
PM7_Energy_Gap_ev8.243
PM7_Global_Hardness_ev4.1215
PM7_Global_Softness_ev0.24263011039670024
PM7_Chemical_Potential_ev-4.6255
PM7_Electronigativity_ev4.6255
PM7_Back_Donation_Energy_ev-1.030375
PM7_Electrophilicity_ev2.595565965061264
OPENEYE_Name(2~{S})-6-isobutoxy-5-methoxy-2-(4-piperidylmethyl)indan-1-one
SMILESc1c2c(cc(c1OCC(C)C)OC)CC(C2=O)CC3CCNCC3
Canonical_SMILESCOc1cc2C[C@@H](C(=O)c2cc1OCC(C)C)CC1CCNCC1
InChI1/C20H29NO3/c1-13(2)12-24-19-11-17-15(10-18(19)23-3)9-16(20(17)22)8-14-4-6-21-7-5-14/h10-11,13-14,16,21H,4-9,12H2,1-3H3
InChI_3D1S/C20H29NO3/c1-13(2)12-24-19-11-17-15(10-18(19)23-3)9-16(20(17)22)8-14-4-6-21-7-5-14/h10-11,13-14,16,21H,4-9,12H2,1-3H3/t16-/m0/s1
AuxInfo1/0/N:15,16,17,9,10,11,12,18,8,2,1,19,20,14,4,13,3,6,5,7,21,22,23,24/E:(1,2)(4,5)(6,7)/rA:53cCCCCCCCCCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2s3;s1;s2d5;s3;s4;;;s9;s10;s7s8;s9s10;;;;s13s14;;s15s16s19;s11s12;d7;s6s17;s5s19;s1;s2;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;s20;s21;/rC:3.538,-2.8622,0;3.8197,-.8704,0;2.7481,-2.2489,0;2.8891,-1.2517,0;4.4672,-2.4908,0;4.608,-1.4949,0;1.7561,-2.423,0;1.9843,-.8097,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;1.2841,-1.5333,0;;5.9608,-5.2296,0;4.8295,-6.0781,0;5.6796,-.1341,0;.642,-.7667,0;5.1123,-4.0982,0;4.9709,-5.0881,0;0,2.0104,0;1.317,-3.3214,0;5.5366,-1.1238,0;5.2538,-3.1082,0;3.4683,-3.3573,0;3.8898,-.3753,0;2.2496,-.3859,0;1.5906,-.5015,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;.8693,-1.8125,0;-.321,-.3833,0;6.0316,-4.7346,0;5.8901,-5.7245,0;6.4558,-5.3003,0;5.3244,-6.1488,0;4.3345,-6.0073,0;4.7587,-6.573,0;5.1847,-.0626,0;6.1744,-.2055,0;5.751,.3608,0;.2587,-1.0877,0;1.0254,-.4456,0;5.6073,-4.1689,0;4.6174,-4.0275,0;4.4759,-5.0174,0;0,2.5104,0;
DuplicatesCHEMBL5199634_s0_p0
mol2_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199634_s0_p0.mol2
pdbqt_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199634_s0_p0.pdbqt
sdf_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199634_s0_p0.sdf