CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI180819 (96604)

Formula C₁₄H₁₅N

MW 197.28

InChIKey JJJPNTQYUJPWGQ-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 30

Number_Heavy_Atoms 15

Number_Rings 2

Number_Bonds 31

Rotat_Bonds 4

Unbranched_Chain 3

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 3.91

logP 3.2569

PSA 12.89

MR 63.304

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 39.20429

PM7_Total_Energy_ev -2108.02865

PM7_Electronic_Energy_ev -13193.98454

PM7_Dipole_Debye 2.1487

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.422

PM7_LUMO_Energy_ev -0.135

PM7_COSMO_Area_square_ang 248.52

PM7_COSMO_Volue_cubic_ang 265.94

PM7_Electron_Affinity_ev 0.135

PM7_Ionization_Energy_ev 9.422

PM7_Energy_Gap_ev 9.287

PM7_Global_Hardness_ev 4.6435

PM7_Global_Softness_ev 0.2153547970281038

PM7_Chemical_Potential_ev -4.7785

PM7_Electronigativity_ev 4.7785

PM7_Back_Donation_Energy_ev -1.160875

PM7_Electrophilicity_ev 2.4587124205879185

OPENEYE_Name 2-(3-phenylpropyl)pyridine

SMILES c1ccc(cc1)CCCc2ccccn2

Canonical_SMILES c1ccc(cc1)CCCc1ccccn1

InChI 1/C14H15N/c1-2-7-13(8-3-1)9-6-11-14-10-4-5-12-15-14/h1-5,7-8,10,12H,6,9,11H2

InChI_3D 1S/C14H15N/c1-2-7-13(8-3-1)9-6-11-14-10-4-5-12-15-14/h1-5,7-8,10,12H,6,9,11H2

AuxInfo 1/0/N:1,2,3,4,5,14,6,7,12,8,13,9,10,11,15/E:(2,3)(7,8)/rA:30nCCCCCCCCCCCCCCNHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;s4;s5;d6s7;d8;s10;s11;s12s13;d9s11;s1;s2;s3;s4;s5;s6;s7;s8;s9;s12;s12;s13;s13;s14;s14;/rC:6.0815,4.4925,0;6.0815,3.4925,0;5.2184,4.9976,0;;-.8675,.4975,0;5.2094,2.9925,0;4.3464,4.4976,0;.8675,.4975,0;-.8675,1.5027,0;4.3375,3.4925,0;.8675,1.5027,0;3.47,2.995,0;1.735,2.0001,0;2.6025,2.4976,0;0,2.0104,0;6.5153,4.7413,0;6.5141,3.2419,0;5.2206,5.4976,0;0,-.5,0;-1.3001,.2469,0;5.2094,2.4925,0;3.9149,4.7501,0;1.3001,.2469,0;-1.3012,1.7514,0;3.7187,2.5613,0;3.2213,3.4288,0;1.4863,2.4339,0;1.9837,1.5664,0;2.8512,2.0638,0;2.3538,2.9313,0;

Duplicates ChEBI180819

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180750-0000180999/ChEBI180819.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180750-0000180999/ChEBI180819.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180750-0000180999/ChEBI180819.sdf

Formula	C₁₄H₁₅N
MW	197.28
InChIKey	JJJPNTQYUJPWGQ-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	30
Number_Heavy_Atoms	15
Number_Rings	2
Number_Bonds	31
Rotat_Bonds	4
Unbranched_Chain	3
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	3.91
logP	3.2569
PSA	12.89
MR	63.304
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	39.20429
PM7_Total_Energy_ev	-2108.02865
PM7_Electronic_Energy_ev	-13193.98454
PM7_Dipole_Debye	2.1487
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.422
PM7_LUMO_Energy_ev	-0.135
PM7_COSMO_Area_square_ang	248.52
PM7_COSMO_Volue_cubic_ang	265.94
PM7_Electron_Affinity_ev	0.135
PM7_Ionization_Energy_ev	9.422
PM7_Energy_Gap_ev	9.287
PM7_Global_Hardness_ev	4.6435
PM7_Global_Softness_ev	0.2153547970281038
PM7_Chemical_Potential_ev	-4.7785
PM7_Electronigativity_ev	4.7785
PM7_Back_Donation_Energy_ev	-1.160875
PM7_Electrophilicity_ev	2.4587124205879185
OPENEYE_Name	2-(3-phenylpropyl)pyridine
SMILES	c1ccc(cc1)CCCc2ccccn2
Canonical_SMILES	c1ccc(cc1)CCCc1ccccn1
InChI	1/C14H15N/c1-2-7-13(8-3-1)9-6-11-14-10-4-5-12-15-14/h1-5,7-8,10,12H,6,9,11H2
InChI_3D	1S/C14H15N/c1-2-7-13(8-3-1)9-6-11-14-10-4-5-12-15-14/h1-5,7-8,10,12H,6,9,11H2
AuxInfo	1/0/N:1,2,3,4,5,14,6,7,12,8,13,9,10,11,15/E:(2,3)(7,8)/rA:30nCCCCCCCCCCCCCCNHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;s4;s5;d6s7;d8;s10;s11;s12s13;d9s11;s1;s2;s3;s4;s5;s6;s7;s8;s9;s12;s12;s13;s13;s14;s14;/rC:6.0815,4.4925,0;6.0815,3.4925,0;5.2184,4.9976,0;;-.8675,.4975,0;5.2094,2.9925,0;4.3464,4.4976,0;.8675,.4975,0;-.8675,1.5027,0;4.3375,3.4925,0;.8675,1.5027,0;3.47,2.995,0;1.735,2.0001,0;2.6025,2.4976,0;0,2.0104,0;6.5153,4.7413,0;6.5141,3.2419,0;5.2206,5.4976,0;0,-.5,0;-1.3001,.2469,0;5.2094,2.4925,0;3.9149,4.7501,0;1.3001,.2469,0;-1.3012,1.7514,0;3.7187,2.5613,0;3.2213,3.4288,0;1.4863,2.4339,0;1.9837,1.5664,0;2.8512,2.0638,0;2.3538,2.9313,0;
Duplicates	ChEBI180819
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180750-0000180999/ChEBI180819.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180750-0000180999/ChEBI180819.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180750-0000180999/ChEBI180819.sdf