CompChem-Database: details for selected entry

ChEBI2699_p0 (771)

FormulaC15H20N2O
MW244.34
InChIKeyFQEQMASDZFXSJI-UHFFFAOYNA-N
Entry_Date2023-11-01
Net_Charge0
Number_Atoms38
Number_Heavy_Atoms18
Number_Rings4
Number_Bonds41
Rotat_Bonds0
Unbranched_Chain1
Chiral_Centers3
ONatoms3
HB_Donor0
HB_Acceptor1
OpenEye_HB_Donors0
OpenEye_HB_Acceptors2
Lipinski_HB_Donors0
Lipinski_HB_Acceptors3
Lipinski_Violations0
XLogP30
XLogP1.41
logP1.7578
PSA25.24
MR75.855
ABS0.55
Solubilityvery
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol53.89928
PM7_Total_Energy_ev-2777.10945
PM7_Electronic_Energy_ev-20762.67928
PM7_Dipole_Debye4.61206
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-8.835
PM7_LUMO_Energy_ev-0.071
PM7_COSMO_Area_square_ang264.81
PM7_COSMO_Volue_cubic_ang301.15
PM7_Electron_Affinity_ev0.071
PM7_Ionization_Energy_ev8.835
PM7_Energy_Gap_ev8.764
PM7_Global_Hardness_ev4.382
PM7_Global_Softness_ev0.22820629849383842
PM7_Chemical_Potential_ev-4.453
PM7_Electronigativity_ev4.453
PM7_Back_Donation_Energy_ev-1.0955
PM7_Electrophilicity_ev2.2625751939753536
OPENEYE_Name(9~{R},10~{R},15~{R})-7,15-diazatetracyclo[7.7.1.0^{2,7}.0^{10,15}]heptadeca-2,4-dien-6-one
SMILESc1cc(=O)n2c(c1)C3CC(C2)C4CCCCN4C3
Canonical_SMILESO=c1cccc2n1C[C@H]1C[C@H]2CN2[C@@H]1CCCC2
InChI1/C15H20N2O/c18-15-6-3-5-14-11-8-12(10-17(14)15)13-4-1-2-7-16(13)9-11/h3,5-6,11-13H,1-2,4,7-10H2
InChI_3D1S/C15H20N2O/c18-15-6-3-5-14-11-8-12(10-17(14)15)13-4-1-2-7-16(13)9-11/h3,5-6,11-13H,1-2,4,7-10H2/t11-,12+,13+/m0/s1
AuxInfo1/0/N:6,7,1,8,3,2,10,9,11,12,13,14,15,4,5,17,16,18/rA:38cCCCCCCCCCCCCCCCNNOHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;d3;s2;;s6;s6;;s7;;;s4s9s11;s9s12;s8s14;s4s5s12;s10s11s15;d5;s1;s2;s3;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s15;/rC:.5159,-.8934,0;;1.5496,-.8954,0;2.0598,-.0019,0;.5179,.8914,0;5.6156,2.655,0;6.1356,1.7696,0;4.5867,2.6493,0;3.5826,.8787,0;5.6268,.8787,0;4.0852,-.0094,0;2.0494,1.7695,0;3.0853,.0033,0;3.0749,1.7695,0;4.0856,1.7563,0;1.5438,.8915,0;4.6057,.871,0;.019,1.7581,0;.2655,-1.3262,0;-.5,.0007,0;1.8002,-1.3281,0;5.5257,3.1469,0;6.0843,2.8292,0;6.5165,2.0935,0;6.5204,1.4504,0;4.1152,2.8156,0;4.6697,3.1424,0;3.9661,1.1996,0;3.9665,.5584,0;6.0976,.7103,0;5.5432,.3857,0;4.5531,-.1856,0;3.9925,-.5007,0;1.5794,1.9402,0;2.136,2.2619,0;3.0834,-.4967,0;3.0782,2.2695,0;4.5856,1.7613,0;
DuplicatesChEBI2699_p0;ChEBI9524_p0
mol2_Path/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/ChEBI2699_p0.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/ChEBI2699_p0.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/ChEBI2699_p0.sdf