CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI195229 (108395)

Formula C₁₁H₁₇N

MW 163.26

InChIKey NZLJDTKLZIMONR-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 29

Number_Heavy_Atoms 12

Number_Rings 1

Number_Bonds 29

Rotat_Bonds 5

Unbranched_Chain 6

Chiral_Centers 0

ONatoms 1

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 1

Lipinski_Violations 0

XLogP3 0

XLogP 3.85

logP 3.2044

PSA 12.89

MR 53.238

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -2.03244

PM7_Total_Energy_ev -1767.24259

PM7_Electronic_Energy_ev -10260.20724

PM7_Dipole_Debye 2.00381

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.965

PM7_LUMO_Energy_ev -0.087

PM7_COSMO_Area_square_ang 232.95

PM7_COSMO_Volue_cubic_ang 234.7

PM7_Electron_Affinity_ev 0.087

PM7_Ionization_Energy_ev 9.965

PM7_Energy_Gap_ev 9.878

PM7_Global_Hardness_ev 4.939

PM7_Global_Softness_ev 0.2024701356549909

PM7_Chemical_Potential_ev -5.026

PM7_Electronigativity_ev 5.026

PM7_Back_Donation_Energy_ev -1.23475

PM7_Electrophilicity_ev 2.557266248228386

OPENEYE_Name 2-hexylpyridine

SMILES c1ccnc(c1)CCCCCC

Canonical_SMILES CCCCCCc1ccccn1

InChI 1/C11H17N/c1-2-3-4-5-8-11-9-6-7-10-12-11/h6-7,9-10H,2-5,8H2,1H3

InChI_3D 1S/C11H17N/c1-2-3-4-5-8-11-9-6-7-10-12-11/h6-7,9-10H,2-5,8H2,1H3

AuxInfo 1/0/N:6,8,10,11,9,1,2,7,3,4,5,12/rA:29nCCCCCCCCCCCNHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;s5;s6;s7;s8;s9s10;d4s5;s1;s2;s3;s4;s6;s6;s6;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;6.0725,4.4874,0;1.735,2.0001,0;5.205,3.9899,0;2.6025,2.4976,0;4.3375,3.4925,0;3.47,2.995,0;0,2.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;5.8238,4.9211,0;6.3212,4.0536,0;6.5062,4.7361,0;1.4863,2.4339,0;1.9837,1.5664,0;4.9563,4.4237,0;5.4537,3.5562,0;2.3538,2.9313,0;2.8512,2.0638,0;4.5862,3.0587,0;4.0888,3.9262,0;3.2213,3.4288,0;3.7187,2.5613,0;

Duplicates ChEBI195229

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195229.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195229.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195229.sdf

Formula	C₁₁H₁₇N
MW	163.26
InChIKey	NZLJDTKLZIMONR-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	29
Number_Heavy_Atoms	12
Number_Rings	1
Number_Bonds	29
Rotat_Bonds	5
Unbranched_Chain	6
Chiral_Centers	0
ONatoms	1
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	1
Lipinski_Violations	0
XLogP3	0
XLogP	3.85
logP	3.2044
PSA	12.89
MR	53.238
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-2.03244
PM7_Total_Energy_ev	-1767.24259
PM7_Electronic_Energy_ev	-10260.20724
PM7_Dipole_Debye	2.00381
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.965
PM7_LUMO_Energy_ev	-0.087
PM7_COSMO_Area_square_ang	232.95
PM7_COSMO_Volue_cubic_ang	234.7
PM7_Electron_Affinity_ev	0.087
PM7_Ionization_Energy_ev	9.965
PM7_Energy_Gap_ev	9.878
PM7_Global_Hardness_ev	4.939
PM7_Global_Softness_ev	0.2024701356549909
PM7_Chemical_Potential_ev	-5.026
PM7_Electronigativity_ev	5.026
PM7_Back_Donation_Energy_ev	-1.23475
PM7_Electrophilicity_ev	2.557266248228386
OPENEYE_Name	2-hexylpyridine
SMILES	c1ccnc(c1)CCCCCC
Canonical_SMILES	CCCCCCc1ccccn1
InChI	1/C11H17N/c1-2-3-4-5-8-11-9-6-7-10-12-11/h6-7,9-10H,2-5,8H2,1H3
InChI_3D	1S/C11H17N/c1-2-3-4-5-8-11-9-6-7-10-12-11/h6-7,9-10H,2-5,8H2,1H3
AuxInfo	1/0/N:6,8,10,11,9,1,2,7,3,4,5,12/rA:29nCCCCCCCCCCCNHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;s5;s6;s7;s8;s9s10;d4s5;s1;s2;s3;s4;s6;s6;s6;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;6.0725,4.4874,0;1.735,2.0001,0;5.205,3.9899,0;2.6025,2.4976,0;4.3375,3.4925,0;3.47,2.995,0;0,2.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;5.8238,4.9211,0;6.3212,4.0536,0;6.5062,4.7361,0;1.4863,2.4339,0;1.9837,1.5664,0;4.9563,4.4237,0;5.4537,3.5562,0;2.3538,2.9313,0;2.8512,2.0638,0;4.5862,3.0587,0;4.0888,3.9262,0;3.2213,3.4288,0;3.7187,2.5613,0;
Duplicates	ChEBI195229
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195229.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195229.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195229.sdf