CompChem-Database: details for selected entry

ChEBI2724_p0 (788)

FormulaC14H22N2O
MW234.34
InChIKeyVTIPIBIDDZPDAV-UHFFFAOYNA-N
Entry_Date2023-11-01
Net_Charge0
Number_Atoms39
Number_Heavy_Atoms17
Number_Rings3
Number_Bonds41
Rotat_Bonds2
Unbranched_Chain3
Chiral_Centers4
ONatoms3
HB_Donor1
HB_Acceptor1
OpenEye_HB_Donors1
OpenEye_HB_Acceptors2
Lipinski_HB_Donors1
Lipinski_HB_Acceptors3
Lipinski_Violations0
XLogP30
XLogP1.03
logP1.8182
PSA32.34
MR76.3237
ABS0.55
Solubilitysoluble
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol26.98131
PM7_Total_Energy_ev-2681.83137
PM7_Electronic_Energy_ev-20107.80057
PM7_Dipole_Debye4.86946
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-9.146
PM7_LUMO_Energy_ev1.088
PM7_COSMO_Area_square_ang263.94
PM7_COSMO_Volue_cubic_ang303.94
PM7_Electron_Affinity_ev-1.088
PM7_Ionization_Energy_ev9.146
PM7_Energy_Gap_ev10.234
PM7_Global_Hardness_ev5.117
PM7_Global_Softness_ev0.19542700801250734
PM7_Chemical_Potential_ev-4.029
PM7_Electronigativity_ev4.029
PM7_Back_Donation_Energy_ev-1.27925
PM7_Electrophilicity_ev1.5861677740863787
OPENEYE_Name(1~{R},2~{R},9~{S},10~{S})-10-allyl-7,11-diazatricyclo[7.3.1.0^{2,7}]tridecan-6-one
SMILESC1(=O)CCCC2N1CC3CC2CNC3CC=C
Canonical_SMILESC=CC[C@@H]1NC[C@H]2C[C@H]1CN1[C@@H]2CCCC1=O
InChI1/C14H22N2O/c1-2-4-12-11-7-10(8-15-12)13-5-3-6-14(17)16(13)9-11/h2,10-13,15H,1,3-9H2
InChI_3D1S/C14H22N2O/c1-2-4-12-11-7-10(8-15-12)13-5-3-6-14(17)16(13)9-11/h2,10-13,15H,1,3-9H2/t10-,11+,12+,13-/m1/s1
AuxInfo1/0/N:2,3,5,14,6,4,7,8,9,10,11,13,12,1,15,16,17/rA:39cCCCCCCCCCCCCCCNNOHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;s1;s4;s5;;;;s7s8;s7s9;s6s10;s11;s3s13;s8s13;s1s9s12;d1;s2;s2;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s12;s13;s14;s14;s15;/rC:.514,.889,0;7.423,2.0551,0;6.6581,2.6992,0;;.5157,-.889,0;1.5455,-.8888,0;3.5672,.8861,0;4.0723,-.0006,0;2.0411,1.7728,0;3.0724,.0093,0;3.0619,1.7728,0;2.0517,.0022,0;4.0723,1.7632,0;5.7178,2.3589,0;4.5856,.8785,0;1.536,.8911,0;.0134,1.7547,0;7.8932,2.2253,0;7.3353,1.5629,0;6.7458,3.1915,0;-.3826,-.3218,0;-.3831,.3213,0;.6029,-1.3813,0;.0461,-1.0607,0;2.0161,-1.0576,0;1.4599,-1.3814,0;3.9504,1.2073,0;3.9517,.5665,0;4.541,-.1747,0;3.9814,-.4923,0;1.5709,1.9428,0;2.1274,2.2653,0;3.0717,-.4907,0;3.0643,2.2728,0;1.5517,-.0001,0;3.9882,2.2561,0;5.888,1.8887,0;5.5476,2.829,0;5.0856,.8778,0;
DuplicatesChEBI2724_p0;ChEBI181380_p0
mol2_Path/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/ChEBI2724_p0.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/ChEBI2724_p0.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/ChEBI2724_p0.sdf