CompChem-Database: details for selected entry

DB15949_p0 (12674)

FormulaC21H24N2O3
MW352.43
InChIKeyGRTOGORTSDXSFK-UHFFFAOYNA-N
Entry_Date2023-09-01
Net_Charge0
Number_Atoms50
Number_Heavy_Atoms26
Number_Rings5
Number_Bonds54
Rotat_Bonds2
Unbranched_Chain2
Chiral_Centers4
ONatoms5
HB_Donor1
HB_Acceptor1
OpenEye_HB_Donors1
OpenEye_HB_Acceptors2
Lipinski_HB_Donors1
Lipinski_HB_Acceptors5
Lipinski_Violations0
XLogP30
XLogP1.89
logP3.1167
PSA54.56
MR103.473
ABS0.55
Solubilitysoluble
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-64.53346
PM7_Total_Energy_ev-4160.98122
PM7_Electronic_Energy_ev-35010.87443
PM7_Dipole_Debye4.39096
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-8.172
PM7_LUMO_Energy_ev0.014
PM7_COSMO_Area_square_ang359.92
PM7_COSMO_Volue_cubic_ang421.85
PM7_Electron_Affinity_ev-0.014
PM7_Ionization_Energy_ev8.172
PM7_Energy_Gap_ev8.186
PM7_Global_Hardness_ev4.093
PM7_Global_Softness_ev0.2443195699975568
PM7_Chemical_Potential_ev-4.079
PM7_Electronigativity_ev4.079
PM7_Back_Donation_Energy_ev-1.02325
PM7_Electrophilicity_ev2.0325239433178597
OPENEYE_Namemethyl (1~{S},13~{R},15~{R},16~{S},20~{S})-16-methyl-17-oxa-3,13-diazapentacyclo[11.8.0.0^{2,10}.0^{4,9}.0^{15,20}]henicosa-2(10),4,6,8,18-pentaene-19-carboxylate
SMILESc1ccc2c(c1)c3c([nH]2)C4CC5C(=COC(C5CN4CC3)C)C(=O)OC
Canonical_SMILESCOC(=O)C1=CO[C@H]([C@@H]2[C@@H]1C[C@@H]1N(C2)CCc2c1[nH]c1c2cccc1)C
InChI1/C21H24N2O3/c1-12-16-10-23-8-7-14-13-5-3-4-6-18(13)22-20(14)19(23)9-15(16)17(11-26-12)21(24)25-2/h3-6,11-12,15-16,19,22H,7-10H2,1-2H3
InChI_3D1S/C21H24N2O3/c1-12-16-10-23-8-7-14-13-5-3-4-6-18(13)22-20(14)19(23)9-15(16)17(11-26-12)21(24)25-2/h3-6,11-12,15-16,19,22H,7-10H2,1-2H3/t12-,15-,16+,19-/m0/s1
AuxInfo1/0/N:20,21,1,2,3,4,12,14,13,15,9,19,5,6,17,18,10,7,16,8,11,22,23,24,26,25/rA:50cCCCCCCCCCCCCCCCCCCCCCNNOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;s5;d4s5;d6;;d9;s10;s6;;s12;;s8s13;s10s13;s15s17;s18;s19;;s7s8;s14s15s16;d11;s9s19;s11s21;s1;s2;s3;s4;s9;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s18;s19;s20;s20;s20;s21;s21;s21;s22;/rC:6.962,4.052,0;6.0852,4.552,0;6.9636,3.0468,0;5.2207,4.0461,0;6.0956,2.5436,0;5.2363,1.0363,0;5.2245,3.0461,0;4.3617,1.536,0;.0015,1.0118,0;.8722,1.5167,0;.8692,2.5167,0;5.2513,.0208,0;2.616,1.5228,0;4.3756,-.4912,0;2.6229,-.4976,0;3.4916,1.0248,0;1.747,1.0164,0;1.748,.005,0;.8744,-.505,0;-.2484,-1.8473,0;-.0013,4.0141,0;4.3495,2.5413,0;3.496,.0101,0;1.7337,3.0193,0;;.0017,3.0141,0;7.3941,4.3035,0;6.0824,5.052,0;7.397,2.7975,0;4.7865,4.294,0;-.4316,1.2617,0;5.7427,.1134,0;5.4263,-.4476,0;2.2928,1.9043,0;2.9352,1.9076,0;4.6991,-.8724,0;4.0563,-.876,0;2.9454,-.8797,0;2.3025,-.8814,0;3.9261,.7774,0;2.1806,.7675,0;1.3143,.2537,0;1.197,-.887,0;.1351,-2.1681,0;-.632,-1.5265,0;-.5693,-2.2308,0;-.5013,4.0126,0;.4987,4.0156,0;-.0028,4.5141,0;3.915,2.7887,0;
DuplicatesDB15949_p0
mol2_Path/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/DB15949_p0.mol2
pdbqt_Path/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/DB15949_p0.pdbqt
sdf_Path/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/DB15949_p0.sdf