CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI15761 (5150)

Formula C₆H₈N

MW 94.14

InChIKey PQBAWAQIRZIWIV-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 15

Number_Heavy_Atoms 7

Number_Rings 1

Number_Bonds 15

Rotat_Bonds 0

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 1

HB_Donor 0

HB_Acceptor 0

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 1

Lipinski_Violations 0

XLogP3 0

XLogP 1.25

logP 0.5111

PSA 3.88

MR 30.033

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 180.08374

PM7_Total_Energy_ev -1023.96412

PM7_Electronic_Energy_ev -4563.87498

PM7_Dipole_Debye 1.64297

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -15.547

PM7_LUMO_Energy_ev -5.734

PM7_COSMO_Area_square_ang 136.64

PM7_COSMO_Volue_cubic_ang 127.41

PM7_Electron_Affinity_ev 5.734

PM7_Ionization_Energy_ev 15.547

PM7_Energy_Gap_ev 9.813

PM7_Global_Hardness_ev 4.9065

PM7_Global_Softness_ev 0.2038112707632732

PM7_Chemical_Potential_ev -10.6405

PM7_Electronigativity_ev 10.6405

PM7_Back_Donation_Energy_ev -1.226625

PM7_Electrophilicity_ev 11.537780520737797

OPENEYE_Name 1-methylpyridin-1-ium

SMILES c1cc[n+](cc1)C

Canonical_SMILES C[n+]1ccccc1

InChI 1/C6H8N/c1-7-5-3-2-4-6-7/h2-6H,1H3/q+1

InChI_3D 1S/C6H8N/c1-7-5-3-2-4-6-7/h2-6H,1H3/q+1

AuxInfo 1/0/N:6,1,2,3,4,5,7/E:(3,4)(5,6)/CRV:7+1/rA:15nCCCCCCN+HHHHHHHH/rB:d1;s1;s2;d3;;d4s5s6;s1;s2;s3;s4;s5;s6;s6;s6;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,3.0104,0;0,2.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.5,3.0104,0;.5,3.0104,0;0,3.5104,0;

Duplicates ChEBI15761

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/ChEBI15761.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/ChEBI15761.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/ChEBI15761.sdf

Formula	C₆H₈N
MW	94.14
InChIKey	PQBAWAQIRZIWIV-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	15
Number_Heavy_Atoms	7
Number_Rings	1
Number_Bonds	15
Rotat_Bonds	0
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	1
HB_Donor	0
HB_Acceptor	0
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	1
Lipinski_Violations	0
XLogP3	0
XLogP	1.25
logP	0.5111
PSA	3.88
MR	30.033
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	180.08374
PM7_Total_Energy_ev	-1023.96412
PM7_Electronic_Energy_ev	-4563.87498
PM7_Dipole_Debye	1.64297
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-15.547
PM7_LUMO_Energy_ev	-5.734
PM7_COSMO_Area_square_ang	136.64
PM7_COSMO_Volue_cubic_ang	127.41
PM7_Electron_Affinity_ev	5.734
PM7_Ionization_Energy_ev	15.547
PM7_Energy_Gap_ev	9.813
PM7_Global_Hardness_ev	4.9065
PM7_Global_Softness_ev	0.2038112707632732
PM7_Chemical_Potential_ev	-10.6405
PM7_Electronigativity_ev	10.6405
PM7_Back_Donation_Energy_ev	-1.226625
PM7_Electrophilicity_ev	11.537780520737797
OPENEYE_Name	1-methylpyridin-1-ium
SMILES	c1cc[n+](cc1)C
Canonical_SMILES	C[n+]1ccccc1
InChI	1/C6H8N/c1-7-5-3-2-4-6-7/h2-6H,1H3/q+1
InChI_3D	1S/C6H8N/c1-7-5-3-2-4-6-7/h2-6H,1H3/q+1
AuxInfo	1/0/N:6,1,2,3,4,5,7/E:(3,4)(5,6)/CRV:7+1/rA:15nCCCCCCN+HHHHHHHH/rB:d1;s1;s2;d3;;d4s5s6;s1;s2;s3;s4;s5;s6;s6;s6;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,3.0104,0;0,2.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.5,3.0104,0;.5,3.0104,0;0,3.5104,0;
Duplicates	ChEBI15761
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/ChEBI15761.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/ChEBI15761.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/ChEBI15761.sdf