CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI195028_p7 (108228)

Formula C₁₁H₁₉N₂

MW 179.28

InChIKey KHPJCEUYRXYZBA-CKIKSQITNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 32

Number_Heavy_Atoms 13

Number_Rings 1

Number_Bonds 32

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 2

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 1.82

logP 0.5488

PSA 17.33

MR 57.3917

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 155.4051

PM7_Total_Energy_ev -1973.58973

PM7_Electronic_Energy_ev -12514.26083

PM7_Dipole_Debye 12.16014

PM7_Point_Group C1

PM7_HOMO_Energy_ev -13.049

PM7_LUMO_Energy_ev -3.964

PM7_COSMO_Area_square_ang 240.74

PM7_COSMO_Volue_cubic_ang 258.6

PM7_Electron_Affinity_ev 3.964

PM7_Ionization_Energy_ev 13.049

PM7_Energy_Gap_ev 9.085

PM7_Global_Hardness_ev 4.5425

PM7_Global_Softness_ev 0.2201430930104568

PM7_Chemical_Potential_ev -8.5065

PM7_Electronigativity_ev 8.5065

PM7_Back_Donation_Energy_ev -1.135625

PM7_Electrophilicity_ev 7.964836791414419

OPENEYE_Name diethyl-[2-(4-pyridyl)ethyl]ammonium

SMILES c1cnccc1CC[NH+](CC)CC

Canonical_SMILES CC[NH+](CCc1ccncc1)CC

InChI 1/C11H18N2/c1-3-13(4-2)10-7-11-5-8-12-9-6-11/h5-6,8-9H,3-4,7,10H2,1-2H3/p+1/fC11H19N2/h13H/q+1

InChI_3D 1S/C11H18N2/c1-3-13(4-2)10-7-11-5-8-12-9-6-11/h5-6,8-9H,3-4,7,10H2,1-2H3/p+1

AuxInfo 1/1/N:6,7,9,10,1,2,8,3,4,11,5,12,13/E:(1,2)(3,4)(5,6)(8,9)/F:m/E:m/rA:32nCCCCCCCCCCCNN+HHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;;;s5;s6;s7;s8;s3d4;s9s10s11;s1;s2;s3;s4;s6;s6;s6;s7;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s13;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;-2,-3,0;0,-5,0;0,-1,0;-1,-3,0;0,-4,0;0,-2,0;0,2.0104,0;0,-3,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-2,-2.5,0;-2,-3.5,0;-2.5,-3,0;-.5,-5,0;.5,-5,0;0,-5.5,0;.5,-1,0;-.5,-1,0;-1,-3.5,0;-1,-2.5,0;.5,-4,0;-.5,-4,0;.5,-2,0;-.5,-2,0;.5,-3,0;

Duplicates ChEBI195028_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195028_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195028_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195028_p7.sdf

Formula	C₁₁H₁₉N₂
MW	179.28
InChIKey	KHPJCEUYRXYZBA-CKIKSQITNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	32
Number_Heavy_Atoms	13
Number_Rings	1
Number_Bonds	32
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	2
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	1.82
logP	0.5488
PSA	17.33
MR	57.3917
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	155.4051
PM7_Total_Energy_ev	-1973.58973
PM7_Electronic_Energy_ev	-12514.26083
PM7_Dipole_Debye	12.16014
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-13.049
PM7_LUMO_Energy_ev	-3.964
PM7_COSMO_Area_square_ang	240.74
PM7_COSMO_Volue_cubic_ang	258.6
PM7_Electron_Affinity_ev	3.964
PM7_Ionization_Energy_ev	13.049
PM7_Energy_Gap_ev	9.085
PM7_Global_Hardness_ev	4.5425
PM7_Global_Softness_ev	0.2201430930104568
PM7_Chemical_Potential_ev	-8.5065
PM7_Electronigativity_ev	8.5065
PM7_Back_Donation_Energy_ev	-1.135625
PM7_Electrophilicity_ev	7.964836791414419
OPENEYE_Name	diethyl-[2-(4-pyridyl)ethyl]ammonium
SMILES	c1cnccc1CC[NH+](CC)CC
Canonical_SMILES	CC[NH+](CCc1ccncc1)CC
InChI	1/C11H18N2/c1-3-13(4-2)10-7-11-5-8-12-9-6-11/h5-6,8-9H,3-4,7,10H2,1-2H3/p+1/fC11H19N2/h13H/q+1
InChI_3D	1S/C11H18N2/c1-3-13(4-2)10-7-11-5-8-12-9-6-11/h5-6,8-9H,3-4,7,10H2,1-2H3/p+1
AuxInfo	1/1/N:6,7,9,10,1,2,8,3,4,11,5,12,13/E:(1,2)(3,4)(5,6)(8,9)/F:m/E:m/rA:32nCCCCCCCCCCCNN+HHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;;;s5;s6;s7;s8;s3d4;s9s10s11;s1;s2;s3;s4;s6;s6;s6;s7;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s13;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;-2,-3,0;0,-5,0;0,-1,0;-1,-3,0;0,-4,0;0,-2,0;0,2.0104,0;0,-3,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-2,-2.5,0;-2,-3.5,0;-2.5,-3,0;-.5,-5,0;.5,-5,0;0,-5.5,0;.5,-1,0;-.5,-1,0;-1,-3.5,0;-1,-2.5,0;.5,-4,0;-.5,-4,0;.5,-2,0;-.5,-2,0;.5,-3,0;
Duplicates	ChEBI195028_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195028_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195028_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195028_p7.sdf