DB15949_p7 (12675) |
Formula | C21H25N2O3 |
MW | 353.44 |
InChIKey | GRTOGORTSDXSFK-BXULJDQUNA-O |
Entry_Date | 2023-09-01 |
Net_Charge | 1 |
Number_Atoms | 51 |
Number_Heavy_Atoms | 26 |
Number_Rings | 5 |
Number_Bonds | 55 |
Rotat_Bonds | 2 |
Unbranched_Chain | 2 |
Chiral_Centers | 4 |
ONatoms | 5 |
HB_Donor | 2 |
HB_Acceptor | 1 |
OpenEye_HB_Donors | 2 |
OpenEye_HB_Acceptors | 1 |
Lipinski_HB_Donors | 2 |
Lipinski_HB_Acceptors | 5 |
Lipinski_Violations | 0 |
XLogP3 | 0 |
XLogP | 1.89 |
logP | 3.3309 |
PSA | 55.76 |
MR | 104.435 |
ABS | 0.55 |
Solubility | soluble |
Aggregator | Pass |
PM7_Heat_of_Formation_kcal_per_mol | 71.44296 |
PM7_Total_Energy_ev | -4168.40027 |
PM7_Electronic_Energy_ev | -35506.82065 |
PM7_Dipole_Debye | 8.08792 |
PM7_Point_Group | C1 |
PM7_HOMO_Energy_ev | -11.412 |
PM7_LUMO_Energy_ev | -3.735 |
PM7_COSMO_Area_square_ang | 361.41 |
PM7_COSMO_Volue_cubic_ang | 425.54 |
PM7_Electron_Affinity_ev | 3.735 |
PM7_Ionization_Energy_ev | 11.412 |
PM7_Energy_Gap_ev | 7.677 |
PM7_Global_Hardness_ev | 3.8385 |
PM7_Global_Softness_ev | 0.2605184316790413 |
PM7_Chemical_Potential_ev | -7.5735 |
PM7_Electronigativity_ev | 7.5735 |
PM7_Back_Donation_Energy_ev | -0.959625 |
PM7_Electrophilicity_ev | 7.471395369284877 |
OPENEYE_Name | methyl (1~{S},13~{R},15~{R},16~{S},20~{S})-16-methyl-17-oxa-3-aza-13-azoniapentacyclo[11.8.0.0^{2,10}.0^{4,9}.0^{15,20}]henicosa-2(10),4,6,8,18-pentaene-19-carboxylate |
SMILES | c1ccc2c(c1)c3c([nH]2)C4CC5C(=COC(C5C[NH+]4CC3)C)C(=O)OC |
Canonical_SMILES | COC(=O)C1=CO[C@H]([C@@H]2[C@@H]1C[C@@H]1[N@@H+](C2)CCc2c1[nH]c1c2cccc1)C |
InChI | 1/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/p+1/fC21H25N2O3/h23H/q+1 |
InChI_3D | 1S/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/p+1/t12-,15-,16+,19-/m0/s1 |
AuxInfo | 1/1/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/F:m/rA:51cCCCCCCCCCCCCCCCCCCCCCNN+OOOHHHHHHHHHHHHHHHHHHHHHHHHH/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;s23;/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;3.0621,.2585,0; |
Duplicates | DB15949_p7 |
mol2_Path | /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/DB15949_p7.mol2 |
pdbqt_Path | /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/DB15949_p7.pdbqt |
sdf_Path | /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/DB15949_p7.sdf |