CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI195028_p0 (108227)

Formula C₁₁H₁₈N₂

MW 178.28

InChIKey KHPJCEUYRXYZBA-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 31

Number_Heavy_Atoms 13

Number_Rings 1

Number_Bonds 31

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 2

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 1.82

logP 1.9659

PSA 16.13

MR 56.134

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 16.77249

PM7_Total_Energy_ev -1966.27967

PM7_Electronic_Energy_ev -12210.8672

PM7_Dipole_Debye 3.16316

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.84

PM7_LUMO_Energy_ev -0.113

PM7_COSMO_Area_square_ang 239.11

PM7_COSMO_Volue_cubic_ang 254.07

PM7_Electron_Affinity_ev 0.113

PM7_Ionization_Energy_ev 8.84

PM7_Energy_Gap_ev 8.727

PM7_Global_Hardness_ev 4.3635

PM7_Global_Softness_ev 0.22917382834880257

PM7_Chemical_Potential_ev -4.4765

PM7_Electronigativity_ev 4.4765

PM7_Back_Donation_Energy_ev -1.090875

PM7_Electrophilicity_ev 2.2962131603070928

OPENEYE_Name ~{N},~{N}-diethyl-2-(4-pyridyl)ethanamine

SMILES c1cnccc1CCN(CC)CC

Canonical_SMILES CCN(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

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

AuxInfo 1/0/N:6,7,9,10,1,2,8,3,4,11,5,12,13/E:(1,2)(3,4)(5,6)(8,9)/rA:31nCCCCCCCCCCCNNHHHHHHHHHHHHHHHHHH/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;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;-1.7321,-4,0;1.7321,-4,0;0,-1,0;-.866,-3.5,0;.866,-3.5,0;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;-1.9821,-3.567,0;-1.4821,-4.433,0;-2.1651,-4.25,0;1.9821,-3.567,0;2.1651,-4.25,0;1.4821,-4.433,0;.5,-1,0;-.5,-1,0;-.616,-3.933,0;-1.116,-3.067,0;1.116,-3.067,0;.616,-3.933,0;-.5,-2,0;.5,-2,0;

Duplicates ChEBI195028_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195028_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195028_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195028_p0.sdf

Formula	C₁₁H₁₈N₂
MW	178.28
InChIKey	KHPJCEUYRXYZBA-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	31
Number_Heavy_Atoms	13
Number_Rings	1
Number_Bonds	31
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	2
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	1.82
logP	1.9659
PSA	16.13
MR	56.134
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	16.77249
PM7_Total_Energy_ev	-1966.27967
PM7_Electronic_Energy_ev	-12210.8672
PM7_Dipole_Debye	3.16316
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.84
PM7_LUMO_Energy_ev	-0.113
PM7_COSMO_Area_square_ang	239.11
PM7_COSMO_Volue_cubic_ang	254.07
PM7_Electron_Affinity_ev	0.113
PM7_Ionization_Energy_ev	8.84
PM7_Energy_Gap_ev	8.727
PM7_Global_Hardness_ev	4.3635
PM7_Global_Softness_ev	0.22917382834880257
PM7_Chemical_Potential_ev	-4.4765
PM7_Electronigativity_ev	4.4765
PM7_Back_Donation_Energy_ev	-1.090875
PM7_Electrophilicity_ev	2.2962131603070928
OPENEYE_Name	~{N},~{N}-diethyl-2-(4-pyridyl)ethanamine
SMILES	c1cnccc1CCN(CC)CC
Canonical_SMILES	CCN(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
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
AuxInfo	1/0/N:6,7,9,10,1,2,8,3,4,11,5,12,13/E:(1,2)(3,4)(5,6)(8,9)/rA:31nCCCCCCCCCCCNNHHHHHHHHHHHHHHHHHH/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;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;-1.7321,-4,0;1.7321,-4,0;0,-1,0;-.866,-3.5,0;.866,-3.5,0;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;-1.9821,-3.567,0;-1.4821,-4.433,0;-2.1651,-4.25,0;1.9821,-3.567,0;2.1651,-4.25,0;1.4821,-4.433,0;.5,-1,0;-.5,-1,0;-.616,-3.933,0;-1.116,-3.067,0;1.116,-3.067,0;.616,-3.933,0;-.5,-2,0;.5,-2,0;
Duplicates	ChEBI195028_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195028_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195028_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195028_p0.sdf