ChEBI6536_p7 (2881) |
Formula | C13H18NO3 |
MW | 236.29 |
InChIKey | PNFBXEKHLUDPIM-YPOZVTIHNA-O |
Entry_Date | 2023-11-01 |
Net_Charge | 1 |
Number_Atoms | 35 |
Number_Heavy_Atoms | 17 |
Number_Rings | 3 |
Number_Bonds | 37 |
Rotat_Bonds | 1 |
Unbranched_Chain | 2 |
Chiral_Centers | 1 |
ONatoms | 4 |
HB_Donor | 1 |
HB_Acceptor | 0 |
OpenEye_HB_Donors | 1 |
OpenEye_HB_Acceptors | 0 |
Lipinski_HB_Donors | 1 |
Lipinski_HB_Acceptors | 4 |
Lipinski_Violations | 0 |
XLogP3 | 0 |
XLogP | 2.16 |
logP | 2.1249 |
PSA | 32.13 |
MR | 69.0097 |
ABS | 0.55 |
Solubility | very |
Aggregator | Pass |
PM7_Heat_of_Formation_kcal_per_mol | 63.28195 |
PM7_Total_Energy_ev | -2904.32164 |
PM7_Electronic_Energy_ev | -19927.40532 |
PM7_Dipole_Debye | 11.46199 |
PM7_Point_Group | C1 |
PM7_HOMO_Energy_ev | -11.618 |
PM7_LUMO_Energy_ev | -3.665 |
PM7_COSMO_Area_square_ang | 256.66 |
PM7_COSMO_Volue_cubic_ang | 282.74 |
PM7_Electron_Affinity_ev | 3.665 |
PM7_Ionization_Energy_ev | 11.618 |
PM7_Energy_Gap_ev | 7.953 |
PM7_Global_Hardness_ev | 3.9765 |
PM7_Global_Softness_ev | 0.2514774299006664 |
PM7_Chemical_Potential_ev | -7.6415 |
PM7_Electronigativity_ev | 7.6415 |
PM7_Back_Donation_Energy_ev | -0.994125 |
PM7_Electrophilicity_ev | 7.3422007104237395 |
OPENEYE_Name | (8~{R},9~{S})-4-methoxy-8,9-dimethyl-6,7,8,9-tetrahydro-[1,3]dioxolo[4,5-h]isoquinolin-8-ium |
SMILES | c1c2c(c3c(c1OC)OCO3)C([NH+](CC2)C)C |
Canonical_SMILES | COc1cc2CC[N@H+]([C@H](c2c2c1OCO2)C)C |
InChI | 1/C13H17NO3/c1-8-11-9(4-5-14(8)2)6-10(15-3)12-13(11)17-7-16-12/h6,8H,4-5,7H2,1-3H3/p+1/fC13H18NO3/h14H/q+1 |
InChI_3D | 1S/C13H17NO3/c1-8-11-9(4-5-14(8)2)6-10(15-3)12-13(11)17-7-16-12/h6,8H,4-5,7H2,1-3H3/p+1/t8-/m0/s1 |
AuxInfo | 1/1/N:11,12,13,7,8,1,9,10,2,6,3,5,4,14,17,16,15/F:m/rA:35cCCCCCCCCCCCCCN+OOOHHHHHHHHHHHHHHHHHH/rB:d1;s2;d3;s4;s1d5;s2;s7;;s3;s10;;;s8s10s12;s4s9;s5s9;s6s13;s1;s7;s7;s8;s8;s9;s9;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;/rC:2.6038,-.4989,0;1.7371,0,0;1.7358,1.0056,0;2.6012,1.5124,0;3.4726,1.0054,0;3.4748,.0022,0;.8679,-.4978,0;;3.817,2.5999,0;.8679,1.5134,0;1.5122,2.2782,0;-1.7228,.6984,0;4.3413,-1.4975,0;0,1.0056,0;2.814,2.4976,0;4.224,1.6775,0;4.341,-.4975,0;2.6037,-.9989,0;1.1888,-.8813,0;.5468,-.8811,0;-.1701,-.4702,0;-.4925,.0864,0;3.7146,3.0893,0;4.293,2.7529,0;.5458,1.8958,0;1.1298,2.6003,0;1.8946,1.9561,0;1.8343,2.6606,0;-1.8106,1.1906,0;-1.6351,.2062,0;-2.2151,.6106,0;3.8413,-1.4977,0;4.3415,-1.9975,0;4.8413,-1.4973,0;-.1728,1.4748,0; |
Duplicates | ChEBI6536_p7 |
mol2_Path | /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/ChEBI6536_p7.mol2 |
pdbqt_Path | /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/ChEBI6536_p7.pdbqt |
sdf_Path | /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/ChEBI6536_p7.sdf |