CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI32547 (10333)

Formula C₆H₇N

MW 93.13

InChIKey FKNQCJSGGFJEIZ-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 14

Number_Heavy_Atoms 7

Number_Rings 1

Number_Bonds 14

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 1.29

logP 1.39

PSA 12.89

MR 29.203

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 21.96787

PM7_Total_Energy_ev -1017.4966

PM7_Electronic_Energy_ev -4337.21929

PM7_Dipole_Debye 3.11943

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -10.265

PM7_LUMO_Energy_ev -0.133

PM7_COSMO_Area_square_ang 134.12

PM7_COSMO_Volue_cubic_ang 124.83

PM7_Electron_Affinity_ev 0.133

PM7_Ionization_Energy_ev 10.265

PM7_Energy_Gap_ev 10.132

PM7_Global_Hardness_ev 5.066

PM7_Global_Softness_ev 0.1973943939992104

PM7_Chemical_Potential_ev -5.199

PM7_Electronigativity_ev 5.199

PM7_Back_Donation_Energy_ev -1.2665

PM7_Electrophilicity_ev 2.667745854717726

OPENEYE_Name 4-methylpyridine

SMILES c1cnccc1C

Canonical_SMILES Cc1ccncc1

InChI 1/C6H7N/c1-6-2-4-7-5-3-6/h2-5H,1H3

InChI_3D 1S/C6H7N/c1-6-2-4-7-5-3-6/h2-5H,1H3

AuxInfo 1/0/N:6,1,2,3,4,5,7/E:(2,3)(4,5)/rA:14nCCCCCCNHHHHHHH/rB:;d1;s2;s1d2;s5;s3d4;s1;s2;s3;s4;s6;s6;s6;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,-1,0;0,2.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;.5,-1,0;0,-1.5,0;-.5,-1,0;

Duplicates ChEBI32547

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032500-0000032749/ChEBI32547.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032500-0000032749/ChEBI32547.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032500-0000032749/ChEBI32547.sdf

Formula	C₆H₇N
MW	93.13
InChIKey	FKNQCJSGGFJEIZ-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	14
Number_Heavy_Atoms	7
Number_Rings	1
Number_Bonds	14
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	1.29
logP	1.39
PSA	12.89
MR	29.203
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	21.96787
PM7_Total_Energy_ev	-1017.4966
PM7_Electronic_Energy_ev	-4337.21929
PM7_Dipole_Debye	3.11943
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-10.265
PM7_LUMO_Energy_ev	-0.133
PM7_COSMO_Area_square_ang	134.12
PM7_COSMO_Volue_cubic_ang	124.83
PM7_Electron_Affinity_ev	0.133
PM7_Ionization_Energy_ev	10.265
PM7_Energy_Gap_ev	10.132
PM7_Global_Hardness_ev	5.066
PM7_Global_Softness_ev	0.1973943939992104
PM7_Chemical_Potential_ev	-5.199
PM7_Electronigativity_ev	5.199
PM7_Back_Donation_Energy_ev	-1.2665
PM7_Electrophilicity_ev	2.667745854717726
OPENEYE_Name	4-methylpyridine
SMILES	c1cnccc1C
Canonical_SMILES	Cc1ccncc1
InChI	1/C6H7N/c1-6-2-4-7-5-3-6/h2-5H,1H3
InChI_3D	1S/C6H7N/c1-6-2-4-7-5-3-6/h2-5H,1H3
AuxInfo	1/0/N:6,1,2,3,4,5,7/E:(2,3)(4,5)/rA:14nCCCCCCNHHHHHHH/rB:;d1;s2;s1d2;s5;s3d4;s1;s2;s3;s4;s6;s6;s6;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,-1,0;0,2.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;.5,-1,0;0,-1.5,0;-.5,-1,0;
Duplicates	ChEBI32547
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032500-0000032749/ChEBI32547.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032500-0000032749/ChEBI32547.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032500-0000032749/ChEBI32547.sdf