CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI192115 (105777)

Formula C₇H₉N

MW 107.15

InChIKey JYYNAJVZFGKDEQ-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 17

Number_Heavy_Atoms 8

Number_Rings 1

Number_Bonds 17

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 1.59

logP 1.6984

PSA 12.89

MR 34.169

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 11.92835

PM7_Total_Energy_ev -1167.66734

PM7_Electronic_Energy_ev -5460.29494

PM7_Dipole_Debye 2.71732

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.897

PM7_LUMO_Energy_ev 0.002

PM7_COSMO_Area_square_ang 153.25

PM7_COSMO_Volue_cubic_ang 145.64

PM7_Electron_Affinity_ev -0.002

PM7_Ionization_Energy_ev 9.897

PM7_Energy_Gap_ev 9.899

PM7_Global_Hardness_ev 4.9495

PM7_Global_Softness_ev 0.2020406101626427

PM7_Chemical_Potential_ev -4.9475

PM7_Electronigativity_ev 4.9475

PM7_Back_Donation_Energy_ev -1.237375

PM7_Electrophilicity_ev 2.4727504040812205

OPENEYE_Name 2,4-dimethylpyridine

SMILES c1cnc(cc1C)C

Canonical_SMILES Cc1ccnc(c1)C

InChI 1/C7H9N/c1-6-3-4-8-7(2)5-6/h3-5H,1-2H3

InChI_3D 1S/C7H9N/c1-6-3-4-8-7(2)5-6/h3-5H,1-2H3

AuxInfo 1/0/N:6,7,1,3,2,4,5,8/rA:17nCCCCCCCNHHHHHHHHH/rB:;d1;s1d2;s2;s4;s5;s3d5;s1;s2;s3;s6;s6;s6;s7;s7;s7;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;;.8675,1.5027,0;0,-1,0;1.735,2.0001,0;0,2.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;.5,-1,0;0,-1.5,0;-.5,-1,0;1.4863,2.4339,0;1.9837,1.5664,0;2.1687,2.2489,0;

Duplicates ChEBI192115

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192000-0000192249/ChEBI192115.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192000-0000192249/ChEBI192115.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192000-0000192249/ChEBI192115.sdf

Formula	C₇H₉N
MW	107.15
InChIKey	JYYNAJVZFGKDEQ-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	17
Number_Heavy_Atoms	8
Number_Rings	1
Number_Bonds	17
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	1.59
logP	1.6984
PSA	12.89
MR	34.169
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	11.92835
PM7_Total_Energy_ev	-1167.66734
PM7_Electronic_Energy_ev	-5460.29494
PM7_Dipole_Debye	2.71732
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.897
PM7_LUMO_Energy_ev	0.002
PM7_COSMO_Area_square_ang	153.25
PM7_COSMO_Volue_cubic_ang	145.64
PM7_Electron_Affinity_ev	-0.002
PM7_Ionization_Energy_ev	9.897
PM7_Energy_Gap_ev	9.899
PM7_Global_Hardness_ev	4.9495
PM7_Global_Softness_ev	0.2020406101626427
PM7_Chemical_Potential_ev	-4.9475
PM7_Electronigativity_ev	4.9475
PM7_Back_Donation_Energy_ev	-1.237375
PM7_Electrophilicity_ev	2.4727504040812205
OPENEYE_Name	2,4-dimethylpyridine
SMILES	c1cnc(cc1C)C
Canonical_SMILES	Cc1ccnc(c1)C
InChI	1/C7H9N/c1-6-3-4-8-7(2)5-6/h3-5H,1-2H3
InChI_3D	1S/C7H9N/c1-6-3-4-8-7(2)5-6/h3-5H,1-2H3
AuxInfo	1/0/N:6,7,1,3,2,4,5,8/rA:17nCCCCCCCNHHHHHHHHH/rB:;d1;s1d2;s2;s4;s5;s3d5;s1;s2;s3;s6;s6;s6;s7;s7;s7;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;;.8675,1.5027,0;0,-1,0;1.735,2.0001,0;0,2.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;.5,-1,0;0,-1.5,0;-.5,-1,0;1.4863,2.4339,0;1.9837,1.5664,0;2.1687,2.2489,0;
Duplicates	ChEBI192115
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192000-0000192249/ChEBI192115.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192000-0000192249/ChEBI192115.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192000-0000192249/ChEBI192115.sdf