CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI188979 (103256)

Formula C₁₀H₁₅N

MW 149.24

InChIKey HSDXVAOHEOSTFZ-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 26

Number_Heavy_Atoms 11

Number_Rings 1

Number_Bonds 26

Rotat_Bonds 4

Unbranched_Chain 5

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 3.3

logP 2.8143

PSA 12.89

MR 48.431

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 2.97184

PM7_Total_Energy_ev -1617.28171

PM7_Electronic_Energy_ev -9004.67364

PM7_Dipole_Debye 1.99335

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.964

PM7_LUMO_Energy_ev -0.086

PM7_COSMO_Area_square_ang 212.91

PM7_COSMO_Volue_cubic_ang 212.95

PM7_Electron_Affinity_ev 0.086

PM7_Ionization_Energy_ev 9.964

PM7_Energy_Gap_ev 9.878

PM7_Global_Hardness_ev 4.939

PM7_Global_Softness_ev 0.2024701356549909

PM7_Chemical_Potential_ev -5.025

PM7_Electronigativity_ev 5.025

PM7_Back_Donation_Energy_ev -1.23475

PM7_Electrophilicity_ev 2.556248734561652

OPENEYE_Name 2-pentylpyridine

SMILES c1ccnc(c1)CCCCC

Canonical_SMILES CCCCCc1ccccn1

InChI 1/C10H15N/c1-2-3-4-7-10-8-5-6-9-11-10/h5-6,8-9H,2-4,7H2,1H3

InChI_3D 1S/C10H15N/c1-2-3-4-7-10-8-5-6-9-11-10/h5-6,8-9H,2-4,7H2,1H3

AuxInfo 1/0/N:6,8,10,9,1,2,7,3,4,5,11/rA:26nCCCCCCCCCCNHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;s5;s6;s7;s8s9;d4s5;s1;s2;s3;s4;s6;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;5.205,3.9899,0;1.735,2.0001,0;4.3375,3.4925,0;2.6025,2.4976,0;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;4.9563,4.4237,0;5.4537,3.5562,0;5.6387,4.2386,0;1.4863,2.4339,0;1.9837,1.5664,0;4.0888,3.9262,0;4.5862,3.0587,0;2.8512,2.0638,0;2.3538,2.9313,0;3.2213,3.4288,0;3.7187,2.5613,0;

Duplicates ChEBI188979

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188979.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188979.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188979.sdf

Formula	C₁₀H₁₅N
MW	149.24
InChIKey	HSDXVAOHEOSTFZ-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	26
Number_Heavy_Atoms	11
Number_Rings	1
Number_Bonds	26
Rotat_Bonds	4
Unbranched_Chain	5
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	3.3
logP	2.8143
PSA	12.89
MR	48.431
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	2.97184
PM7_Total_Energy_ev	-1617.28171
PM7_Electronic_Energy_ev	-9004.67364
PM7_Dipole_Debye	1.99335
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.964
PM7_LUMO_Energy_ev	-0.086
PM7_COSMO_Area_square_ang	212.91
PM7_COSMO_Volue_cubic_ang	212.95
PM7_Electron_Affinity_ev	0.086
PM7_Ionization_Energy_ev	9.964
PM7_Energy_Gap_ev	9.878
PM7_Global_Hardness_ev	4.939
PM7_Global_Softness_ev	0.2024701356549909
PM7_Chemical_Potential_ev	-5.025
PM7_Electronigativity_ev	5.025
PM7_Back_Donation_Energy_ev	-1.23475
PM7_Electrophilicity_ev	2.556248734561652
OPENEYE_Name	2-pentylpyridine
SMILES	c1ccnc(c1)CCCCC
Canonical_SMILES	CCCCCc1ccccn1
InChI	1/C10H15N/c1-2-3-4-7-10-8-5-6-9-11-10/h5-6,8-9H,2-4,7H2,1H3
InChI_3D	1S/C10H15N/c1-2-3-4-7-10-8-5-6-9-11-10/h5-6,8-9H,2-4,7H2,1H3
AuxInfo	1/0/N:6,8,10,9,1,2,7,3,4,5,11/rA:26nCCCCCCCCCCNHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;s5;s6;s7;s8s9;d4s5;s1;s2;s3;s4;s6;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;5.205,3.9899,0;1.735,2.0001,0;4.3375,3.4925,0;2.6025,2.4976,0;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;4.9563,4.4237,0;5.4537,3.5562,0;5.6387,4.2386,0;1.4863,2.4339,0;1.9837,1.5664,0;4.0888,3.9262,0;4.5862,3.0587,0;2.8512,2.0638,0;2.3538,2.9313,0;3.2213,3.4288,0;3.7187,2.5613,0;
Duplicates	ChEBI188979
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188979.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188979.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188979.sdf