CompChem-Database: details for selected entry

ChEBI6536_p7 (2881)

FormulaC13H18NO3
MW236.29
InChIKeyPNFBXEKHLUDPIM-YPOZVTIHNA-O
Entry_Date2023-11-01
Net_Charge1
Number_Atoms35
Number_Heavy_Atoms17
Number_Rings3
Number_Bonds37
Rotat_Bonds1
Unbranched_Chain2
Chiral_Centers1
ONatoms4
HB_Donor1
HB_Acceptor0
OpenEye_HB_Donors1
OpenEye_HB_Acceptors0
Lipinski_HB_Donors1
Lipinski_HB_Acceptors4
Lipinski_Violations0
XLogP30
XLogP2.16
logP2.1249
PSA32.13
MR69.0097
ABS0.55
Solubilityvery
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol63.28195
PM7_Total_Energy_ev-2904.32164
PM7_Electronic_Energy_ev-19927.40532
PM7_Dipole_Debye11.46199
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-11.618
PM7_LUMO_Energy_ev-3.665
PM7_COSMO_Area_square_ang256.66
PM7_COSMO_Volue_cubic_ang282.74
PM7_Electron_Affinity_ev3.665
PM7_Ionization_Energy_ev11.618
PM7_Energy_Gap_ev7.953
PM7_Global_Hardness_ev3.9765
PM7_Global_Softness_ev0.2514774299006664
PM7_Chemical_Potential_ev-7.6415
PM7_Electronigativity_ev7.6415
PM7_Back_Donation_Energy_ev-0.994125
PM7_Electrophilicity_ev7.3422007104237395
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
SMILESc1c2c(c3c(c1OC)OCO3)C([NH+](CC2)C)C
Canonical_SMILESCOc1cc2CC[N@H+]([C@H](c2c2c1OCO2)C)C
InChI1/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_3D1S/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
AuxInfo1/1/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;
DuplicatesChEBI6536_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