CompChem-Database: details for selected entry

ChEBI2767_p0 (818)

FormulaC15H24N2O
MW248.37
InChIKeyYQMWQSMYVPLYDI-UHFFFAOYNA-N
Entry_Date2023-11-01
Net_Charge0
Number_Atoms42
Number_Heavy_Atoms18
Number_Rings4
Number_Bonds45
Rotat_Bonds0
Unbranched_Chain1
Chiral_Centers4
ONatoms3
HB_Donor0
HB_Acceptor1
OpenEye_HB_Donors0
OpenEye_HB_Acceptors2
Lipinski_HB_Donors0
Lipinski_HB_Acceptors3
Lipinski_Violations0
XLogP30
XLogP1.69
logP1.7475
PSA23.55
MR79.585
ABS0.55
Solubilityvery
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol16.97487
PM7_Total_Energy_ev-2832.00332
PM7_Electronic_Energy_ev-22363.46346
PM7_Dipole_Debye4.84917
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-8.497
PM7_LUMO_Energy_ev1.406
PM7_COSMO_Area_square_ang268.48
PM7_COSMO_Volue_cubic_ang314.4
PM7_Electron_Affinity_ev-1.406
PM7_Ionization_Energy_ev8.497
PM7_Energy_Gap_ev9.903
PM7_Global_Hardness_ev4.9515
PM7_Global_Softness_ev0.20195900232252853
PM7_Chemical_Potential_ev-3.5455
PM7_Electronigativity_ev3.5455
PM7_Back_Donation_Energy_ev-1.237875
PM7_Electrophilicity_ev1.269369913157629
OPENEYE_Name(1~{R},2~{R},10~{S},15~{R})-7,15-diazatetracyclo[7.7.1.0^{2,7}.0^{10,15}]heptadecan-8-one
SMILESC1(=O)C2CC(CN3C2CCCC3)C4N1CCCC4
Canonical_SMILESO=C1[C@@H]2C[C@@H]([C@@H]3N1CCCC3)CN1[C@H]2CCCC1
InChI1/C15H24N2O/c18-15-12-9-11(13-5-2-4-8-17(13)15)10-16-7-3-1-6-14(12)16/h11-14H,1-10H2
InChI_3D1S/C15H24N2O/c18-15-12-9-11(13-5-2-4-8-17(13)15)10-16-7-3-1-6-14(12)16/h11-14H,1-10H2/t11-,12-,13-,14+/m1/s1
AuxInfo1/0/N:3,2,5,4,7,6,10,9,8,11,13,12,15,14,1,17,16,18/rA:42cCCCCCCCCCCCCCCCNNOHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s3;s3;s2;;s4;s5;;s1s8;s8s11;s6s12;s7s13;s1s9s15;s10s11s14;d1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s14;s15;/rC:2.0494,1.7695,0;.5159,-.8934,0;5.6156,2.655,0;;6.1356,1.7696,0;4.5867,2.6493,0;1.5496,-.8954,0;3.5826,.8787,0;.5179,.8914,0;5.6268,.8787,0;4.0852,-.0094,0;3.0749,1.7695,0;3.0853,.0033,0;4.0856,1.7563,0;2.0598,-.0019,0;1.5438,.8915,0;4.6057,.871,0;1.5489,2.6352,0;.6021,-1.3859,0;.046,-1.0641,0;5.5257,3.1469,0;6.0843,2.8292,0;-.3833,-.3211,0;-.3824,.3221,0;6.5165,2.0935,0;6.5204,1.4504,0;4.1152,2.8156,0;4.6697,3.1424,0;2.0199,-1.0652,0;1.4629,-1.3878,0;3.9661,1.1996,0;3.9665,.5584,0;.0484,1.0632,0;.6051,1.3837,0;6.0976,.7103,0;5.5432,.3857,0;4.5531,-.1856,0;3.9925,-.5007,0;3.0782,2.2695,0;3.0834,-.4967,0;4.5856,1.7613,0;1.5598,-.0031,0;
DuplicatesChEBI2767_p0;ChEBI81549_p0
mol2_Path/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/ChEBI2767_p0.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/ChEBI2767_p0.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/ChEBI2767_p0.sdf