CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI189131 (103378)

Formula C₈H₁₁N

MW 121.18

InChIKey BWZVCCNYKMEVEX-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 20

Number_Heavy_Atoms 9

Number_Rings 1

Number_Bonds 20

Rotat_Bonds 0

Unbranched_Chain 1

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 1.88

logP 2.0068

PSA 12.89

MR 39.135

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 1.84026

PM7_Total_Energy_ev -1317.83757

PM7_Electronic_Energy_ev -6679.00827

PM7_Dipole_Debye 2.18703

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.609

PM7_LUMO_Energy_ev 0.159

PM7_COSMO_Area_square_ang 172.3

PM7_COSMO_Volue_cubic_ang 166.92

PM7_Electron_Affinity_ev -0.159

PM7_Ionization_Energy_ev 9.609

PM7_Energy_Gap_ev 9.768

PM7_Global_Hardness_ev 4.884

PM7_Global_Softness_ev 0.20475020475020475

PM7_Chemical_Potential_ev -4.725

PM7_Electronigativity_ev 4.725

PM7_Back_Donation_Energy_ev -1.221

PM7_Electrophilicity_ev 2.2855881449631448

OPENEYE_Name 2,4,6-trimethylpyridine

SMILES c1c(cc(nc1C)C)C

Canonical_SMILES Cc1cc(C)nc(c1)C

InChI 1/C8H11N/c1-6-4-7(2)9-8(3)5-6/h4-5H,1-3H3

InChI_3D 1S/C8H11N/c1-6-4-7(2)9-8(3)5-6/h4-5H,1-3H3

AuxInfo 1/0/N:6,7,8,1,2,3,4,5,9/E:(2,3)(4,5)(7,8)/rA:20nCCCCCCCCNHHHHHHHHHHH/rB:;d1s2;s1;d2;s3;s4;s5;d4s5;s1;s2;s6;s6;s6;s7;s7;s7;s8;s8;s8;/rC:-.8675,.4975,0;.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;0,-1,0;-1.735,2.0001,0;2.3856,2.3732,0;0,2.0104,0;-1.3001,.2469,0;1.3001,.2469,0;.5,-1,0;0,-1.5,0;-.5,-1,0;-1.9837,1.5664,0;-1.4863,2.4339,0;-2.1687,2.2489,0;2.1369,2.807,0;2.8194,2.6219,0;2.6343,1.9395,0;

Duplicates ChEBI189131

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189131.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189131.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189131.sdf

Formula	C₈H₁₁N
MW	121.18
InChIKey	BWZVCCNYKMEVEX-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	20
Number_Heavy_Atoms	9
Number_Rings	1
Number_Bonds	20
Rotat_Bonds	0
Unbranched_Chain	1
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	1.88
logP	2.0068
PSA	12.89
MR	39.135
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	1.84026
PM7_Total_Energy_ev	-1317.83757
PM7_Electronic_Energy_ev	-6679.00827
PM7_Dipole_Debye	2.18703
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.609
PM7_LUMO_Energy_ev	0.159
PM7_COSMO_Area_square_ang	172.3
PM7_COSMO_Volue_cubic_ang	166.92
PM7_Electron_Affinity_ev	-0.159
PM7_Ionization_Energy_ev	9.609
PM7_Energy_Gap_ev	9.768
PM7_Global_Hardness_ev	4.884
PM7_Global_Softness_ev	0.20475020475020475
PM7_Chemical_Potential_ev	-4.725
PM7_Electronigativity_ev	4.725
PM7_Back_Donation_Energy_ev	-1.221
PM7_Electrophilicity_ev	2.2855881449631448
OPENEYE_Name	2,4,6-trimethylpyridine
SMILES	c1c(cc(nc1C)C)C
Canonical_SMILES	Cc1cc(C)nc(c1)C
InChI	1/C8H11N/c1-6-4-7(2)9-8(3)5-6/h4-5H,1-3H3
InChI_3D	1S/C8H11N/c1-6-4-7(2)9-8(3)5-6/h4-5H,1-3H3
AuxInfo	1/0/N:6,7,8,1,2,3,4,5,9/E:(2,3)(4,5)(7,8)/rA:20nCCCCCCCCNHHHHHHHHHHH/rB:;d1s2;s1;d2;s3;s4;s5;d4s5;s1;s2;s6;s6;s6;s7;s7;s7;s8;s8;s8;/rC:-.8675,.4975,0;.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;0,-1,0;-1.735,2.0001,0;2.3856,2.3732,0;0,2.0104,0;-1.3001,.2469,0;1.3001,.2469,0;.5,-1,0;0,-1.5,0;-.5,-1,0;-1.9837,1.5664,0;-1.4863,2.4339,0;-2.1687,2.2489,0;2.1369,2.807,0;2.8194,2.6219,0;2.6343,1.9395,0;
Duplicates	ChEBI189131
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189131.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189131.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189131.sdf