CompChem-Database: details for selected entry

ChEBI32_p7 (65)

FormulaC9H20N
MW142.26
InChIKeyCUBHREGSQFAWDJ-SHWJNVORNA-O
Entry_Date2023-11-01
Net_Charge1
Number_Atoms30
Number_Heavy_Atoms10
Number_Rings1
Number_Bonds30
Rotat_Bonds2
Unbranched_Chain3
Chiral_Centers1
ONatoms1
HB_Donor1
HB_Acceptor0
OpenEye_HB_Donors1
OpenEye_HB_Acceptors0
Lipinski_HB_Donors1
Lipinski_HB_Acceptors1
Lipinski_Violations0
XLogP30
XLogP2.88
logP2.4229
PSA4.44
MR51.0367
ABS0.55
Solubilityvery
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol113.17111
PM7_Total_Energy_ev-1556.00805
PM7_Electronic_Energy_ev-9947.4364
PM7_Dipole_Debye4.01486
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-15.099
PM7_LUMO_Energy_ev-3.728
PM7_COSMO_Area_square_ang199.53
PM7_COSMO_Volue_cubic_ang213.38
PM7_Electron_Affinity_ev3.728
PM7_Ionization_Energy_ev15.099
PM7_Energy_Gap_ev11.371
PM7_Global_Hardness_ev5.6855
PM7_Global_Softness_ev0.1758860258552458
PM7_Chemical_Potential_ev-9.4135
PM7_Electronigativity_ev9.4135
PM7_Back_Donation_Energy_ev-1.421375
PM7_Electrophilicity_ev7.792980586579896
OPENEYE_Name(1~{S},2~{S})-1-methyl-2-propyl-piperidin-1-ium
SMILESC1CC[NH+](C(C1)CCC)C
Canonical_SMILESCCC[C@H]1CCCC[N@@H+]1C
InChI1/C9H19N/c1-3-6-9-7-4-5-8-10(9)2/h9H,3-8H2,1-2H3/p+1/fC9H20N/h10H/q+1
InChI_3D1S/C9H19N/c1-3-6-9-7-4-5-8-10(9)2/h9H,3-8H2,1-2H3/p+1/t9-/m0/s1
AuxInfo1/1/N:6,7,9,1,2,8,3,4,5,10/F:m/rA:30cCCCCCCCCCN+HHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s3;;;s5;s6s8;s4s5s7;s1;s1;s2;s2;s3;s3;s4;s4;s5;s6;s6;s6;s7;s7;s7;s8;s8;s9;s9;s10;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;2.1639,5.0215,0;-1.1275,3.3488,0;1.4725,3.1448,0;1.8182,4.0831,0;0,2.0104,0;.321,-.3833,0;-.321,-.3833,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.3597,1.4149,0;2.6331,4.8486,0;1.6948,5.1943,0;2.3368,5.4906,0;-.7451,3.6709,0;-1.5099,3.0266,0;-1.4497,3.7312,0;1.0033,3.3177,0;1.9417,2.9719,0;1.349,4.256,0;2.2874,3.9103,0;.3221,2.3928,0;
DuplicatesChEBI32_p7
mol2_Path/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/ChEBI32_p7.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/ChEBI32_p7.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/ChEBI32_p7.sdf