CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI191150_p7 (105013)

Formula C₉H₂₂N₂

MW 158.29

InChIKey OUXRMEUJNPVXMM-CXGNXUDXNA-P

Entry_Date 2023-11-01

Net_Charge 2

Number_Atoms 33

Number_Heavy_Atoms 11

Number_Rings 1

Number_Bonds 33

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 2

HB_Donor 2

HB_Acceptor 0

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 1.4

logP 0.2061

PSA 21.05

MR 55.0961

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 346.21884

PM7_Total_Energy_ev -1759.10702

PM7_Electronic_Energy_ev -11765.87526

PM7_Dipole_Debye 7.77419

PM7_Point_Group C1

PM7_HOMO_Energy_ev -19.216

PM7_LUMO_Energy_ev -7.391

PM7_COSMO_Area_square_ang 213.46

PM7_COSMO_Volue_cubic_ang 234.17

PM7_Electron_Affinity_ev 7.391

PM7_Ionization_Energy_ev 19.216

PM7_Energy_Gap_ev 11.825

PM7_Global_Hardness_ev 5.9125

PM7_Global_Softness_ev 0.16913319238900634

PM7_Chemical_Potential_ev -13.3035

PM7_Electronigativity_ev 13.3035

PM7_Back_Donation_Energy_ev -1.478125

PM7_Electrophilicity_ev 14.966859386892178

OPENEYE_Name diethyl(piperidin-1-ium-4-yl)ammonium

SMILES C1C[NH2+]CCC1[NH+](CC)CC

Canonical_SMILES CC[NH+](C1CC[NH2+]CC1)CC

InChI 1/C9H20N2/c1-3-11(4-2)9-5-7-10-8-6-9/h9-10H,3-8H2,1-2H3/p+2/fC9H22N2/h10-11H/q+2

InChI_3D 1S/C9H20N2/c1-3-11(4-2)9-5-7-10-8-6-9/h9-10H,3-8H2,1-2H3/p+2

AuxInfo 1/1/N:6,7,8,9,1,2,3,4,5,10,11/E:(1,2)(3,4)(5,6)(7,8)/F:m/E:m/rA:33nCCCCCCCCCN+N+HHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;s1s2;;;s6;s7;s3s4;s5s8s9;s1;s1;s2;s2;s3;s3;s4;s4;s5;s6;s6;s6;s7;s7;s7;s8;s8;s9;s9;s10;s10;s11;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;.999,-2.7504,0;2.5323,-1.4663,0;.3569,-1.9837,0;1.8902,-.6996,0;0,2.0104,0;1.1236,-1.3417,0;-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;1.0404,1.9719,0;1.3597,1.4149,0;-.321,-.3833,0;.6156,-3.0714,0;1.3823,-2.4294,0;1.32,-3.1337,0;2.149,-1.7873,0;2.9156,-1.1453,0;2.8533,-1.8496,0;-.0264,-2.3047,0;.0359,-1.6004,0;2.2736,-.3786,0;1.5692,-.3163,0;-.3221,2.3928,0;.3221,2.3928,0;1.4446,-1.725,0;

Duplicates ChEBI191150_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191150_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191150_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191150_p7.sdf

Formula	C₉H₂₂N₂
MW	158.29
InChIKey	OUXRMEUJNPVXMM-CXGNXUDXNA-P
Entry_Date	2023-11-01
Net_Charge	2
Number_Atoms	33
Number_Heavy_Atoms	11
Number_Rings	1
Number_Bonds	33
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	2
HB_Donor	2
HB_Acceptor	0
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	1.4
logP	0.2061
PSA	21.05
MR	55.0961
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	346.21884
PM7_Total_Energy_ev	-1759.10702
PM7_Electronic_Energy_ev	-11765.87526
PM7_Dipole_Debye	7.77419
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-19.216
PM7_LUMO_Energy_ev	-7.391
PM7_COSMO_Area_square_ang	213.46
PM7_COSMO_Volue_cubic_ang	234.17
PM7_Electron_Affinity_ev	7.391
PM7_Ionization_Energy_ev	19.216
PM7_Energy_Gap_ev	11.825
PM7_Global_Hardness_ev	5.9125
PM7_Global_Softness_ev	0.16913319238900634
PM7_Chemical_Potential_ev	-13.3035
PM7_Electronigativity_ev	13.3035
PM7_Back_Donation_Energy_ev	-1.478125
PM7_Electrophilicity_ev	14.966859386892178
OPENEYE_Name	diethyl(piperidin-1-ium-4-yl)ammonium
SMILES	C1C[NH2+]CCC1[NH+](CC)CC
Canonical_SMILES	CC[NH+](C1CC[NH2+]CC1)CC
InChI	1/C9H20N2/c1-3-11(4-2)9-5-7-10-8-6-9/h9-10H,3-8H2,1-2H3/p+2/fC9H22N2/h10-11H/q+2
InChI_3D	1S/C9H20N2/c1-3-11(4-2)9-5-7-10-8-6-9/h9-10H,3-8H2,1-2H3/p+2
AuxInfo	1/1/N:6,7,8,9,1,2,3,4,5,10,11/E:(1,2)(3,4)(5,6)(7,8)/F:m/E:m/rA:33nCCCCCCCCCN+N+HHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;s1s2;;;s6;s7;s3s4;s5s8s9;s1;s1;s2;s2;s3;s3;s4;s4;s5;s6;s6;s6;s7;s7;s7;s8;s8;s9;s9;s10;s10;s11;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;.999,-2.7504,0;2.5323,-1.4663,0;.3569,-1.9837,0;1.8902,-.6996,0;0,2.0104,0;1.1236,-1.3417,0;-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;1.0404,1.9719,0;1.3597,1.4149,0;-.321,-.3833,0;.6156,-3.0714,0;1.3823,-2.4294,0;1.32,-3.1337,0;2.149,-1.7873,0;2.9156,-1.1453,0;2.8533,-1.8496,0;-.0264,-2.3047,0;.0359,-1.6004,0;2.2736,-.3786,0;1.5692,-.3163,0;-.3221,2.3928,0;.3221,2.3928,0;1.4446,-1.725,0;
Duplicates	ChEBI191150_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191150_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191150_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191150_p7.sdf