ChEBI2708_p0 (782) |
Formula | C21H25NO5 |
MW | 371.43 |
InChIKey | ABMMKLCVJJTPJD-UHFFFAOYNA-N |
Entry_Date | 2023-11-01 |
Net_Charge | 0 |
Number_Atoms | 52 |
Number_Heavy_Atoms | 27 |
Number_Rings | 4 |
Number_Bonds | 55 |
Rotat_Bonds | 4 |
Unbranched_Chain | 2 |
Chiral_Centers | 2 |
ONatoms | 6 |
HB_Donor | 1 |
HB_Acceptor | 2 |
OpenEye_HB_Donors | 1 |
OpenEye_HB_Acceptors | 2 |
Lipinski_HB_Donors | 1 |
Lipinski_HB_Acceptors | 6 |
Lipinski_Violations | 0 |
XLogP3 | 0 |
XLogP | 2.16 |
logP | 2.2748 |
PSA | 68.23 |
MR | 104.947 |
ABS | 0.55 |
Solubility | moderately |
Aggregator | Pass |
PM7_Heat_of_Formation_kcal_per_mol | -118.18335 |
PM7_Total_Energy_ev | -4576.93441 |
PM7_Electronic_Energy_ev | -40105.88262 |
PM7_Dipole_Debye | 3.57139 |
PM7_Point_Group | C1 |
PM7_HOMO_Energy_ev | -8.698 |
PM7_LUMO_Energy_ev | -0.538 |
PM7_COSMO_Area_square_ang | 358.14 |
PM7_COSMO_Volue_cubic_ang | 436.42 |
PM7_Electron_Affinity_ev | 0.538 |
PM7_Ionization_Energy_ev | 8.698 |
PM7_Energy_Gap_ev | 8.16 |
PM7_Global_Hardness_ev | 4.08 |
PM7_Global_Softness_ev | 0.24509803921568626 |
PM7_Chemical_Potential_ev | -4.618 |
PM7_Electronigativity_ev | 4.618 |
PM7_Back_Donation_Energy_ev | -1.02 |
PM7_Electrophilicity_ev | 2.6134710784313726 |
OPENEYE_Name | (1~{R},10~{S},18~{S})-4-hydroxy-3,5,14-trimethoxy-18-methyl-18-azatetracyclo[8.5.3.0^{1,11}.0^{2,7}]octadeca-2,4,6,11,14-pentaen-13-one |
SMILES | c1c2c(c(c(c1OC)O)OC)C34C=C(C(=O)C=C3C(CC2)N(CC4)C)OC |
Canonical_SMILES | COC1=C[C@]23CCN([C@H](C2=CC1=O)CCc1c3c(OC)c(c(c1)OC)O)C |
InChI | 1/C21H25NO5/c1-22-8-7-21-11-17(26-3)15(23)10-13(21)14(22)6-5-12-9-16(25-2)19(24)20(27-4)18(12)21/h9-11,14,24H,5-8H2,1-4H3 |
InChI_3D | 1S/C21H25NO5/c1-22-8-7-21-11-17(26-3)15(23)10-13(21)14(22)6-5-12-9-16(25-2)19(24)20(27-4)18(12)21/h9-11,14,24H,5-8H2,1-4H3/t14-,21+/m0/s1 |
AuxInfo | 1/0/N:18,19,21,20,12,13,14,15,1,7,8,2,10,16,11,4,9,3,6,5,17,22,23,24,25,27,26/rA:52cCCCCCCCCCCCCCCCCCCCCCNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s2;s1;d3;d4s5;;;d8;d7;s7s9;s2;s12;;s14;s10s13;s3s8s10s14;;;;;s15s16s18;d11;s6;s4s19;s5s20;s9s21;s1;s7;s8;s12;s12;s13;s13;s14;s14;s15;s15;s16;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s24;/rC:;-.5,-.866,0;0,-1.7321,0;1,0,0;1,-1.7321,0;1.5,-.866,0;-2.054,-2.2775,0;-.1428,-1.688,0;-.8759,-1.0078,0;-1.3209,-2.9577,0;-1.8314,-1.3026,0;-1.4888,-.717,0;-2.2219,-1.3972,0;-2.2966,-4.3888,0;-3.1229,-3.8254,0;-2.1472,-2.3944,0;-.3653,-2.6629,0;-3.8744,-2.2649,0;2.875,1.5155,0;2.5,-2.5981,0;-1.2195,1.3785,0;-3.0481,-2.8282,0;-2.5645,-.6224,0;2.5,-.866,0;1.875,1.5155,0;1.5,-2.5981,0;-.4865,.6983,0;-.25,.433,0;-2.5318,-2.4249,0;.335,-1.5406,0;-1.9019,-.4353,0;-1.3062,-.2515,0;-2.6997,-1.5445,0;-2.4719,-.9641,0;-2.0047,-4.7947,0;-2.6457,-4.7467,0;-3.3285,-4.2812,0;-3.6074,-3.7021,0;-1.7141,-2.1444,0;-4.156,-2.678,0;-3.5927,-1.8518,0;-4.2875,-1.9833,0;2.875,1.0155,0;2.875,2.0155,0;3.375,1.5155,0;2.5,-2.0981,0;2.5,-3.0981,0;3,-2.5981,0;-1.5596,1.0119,0;-.8794,1.745,0;-1.586,1.7186,0;2.75,-.433,0; |
Duplicates | ChEBI2708_p0 |
mol2_Path | /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/ChEBI2708_p0.mol2 |
pdbqt_Path | /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/ChEBI2708_p0.pdbqt |
sdf_Path | /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/ChEBI2708_p0.sdf |