CompChem-Database: compound details

CompChem-Database: details for selected entry

DB04874_m4 (5228)

Formula C₆H₇N

MW 93.13

InChIKey BSKHPKMHTQYZBB-UHFFFAOYNA-N

Entry_Date 2023-09-01

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 1.23

logP 1.39

PSA 12.89

MR 29.203

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 22.31373

PM7_Total_Energy_ev -1017.48076

PM7_Electronic_Energy_ev -4342.70198

PM7_Dipole_Debye 2.08495

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.98

PM7_LUMO_Energy_ev -0.11

PM7_COSMO_Area_square_ang 134.26

PM7_COSMO_Volue_cubic_ang 123.87

PM7_Electron_Affinity_ev 0.11

PM7_Ionization_Energy_ev 9.98

PM7_Energy_Gap_ev 9.87

PM7_Global_Hardness_ev 4.935

PM7_Global_Softness_ev 0.20263424518743667

PM7_Chemical_Potential_ev -5.045

PM7_Electronigativity_ev 5.045

PM7_Back_Donation_Energy_ev -1.23375

PM7_Electrophilicity_ev 2.578725937183384

OPENEYE_Name 2-methylpyridine

SMILES c1ccnc(c1)C

Canonical_SMILES Cc1ccccn1

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

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

AuxInfo 1/0/N:6,1,2,3,4,5,7/rA:14nCCCCCCNHHHHHHH/rB:d1;s1;s2;d3;s5;d4s5;s1;s2;s3;s4;s6;s6;s6;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;2.3856,2.3732,0;0,2.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;2.1369,2.807,0;2.8194,2.6219,0;2.6343,1.9395,0;

Duplicates DB04874_m4

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04874_m4.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04874_m4.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04874_m4.sdf

Formula	C₆H₇N
MW	93.13
InChIKey	BSKHPKMHTQYZBB-UHFFFAOYNA-N
Entry_Date	2023-09-01
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	1.23
logP	1.39
PSA	12.89
MR	29.203
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	22.31373
PM7_Total_Energy_ev	-1017.48076
PM7_Electronic_Energy_ev	-4342.70198
PM7_Dipole_Debye	2.08495
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.98
PM7_LUMO_Energy_ev	-0.11
PM7_COSMO_Area_square_ang	134.26
PM7_COSMO_Volue_cubic_ang	123.87
PM7_Electron_Affinity_ev	0.11
PM7_Ionization_Energy_ev	9.98
PM7_Energy_Gap_ev	9.87
PM7_Global_Hardness_ev	4.935
PM7_Global_Softness_ev	0.20263424518743667
PM7_Chemical_Potential_ev	-5.045
PM7_Electronigativity_ev	5.045
PM7_Back_Donation_Energy_ev	-1.23375
PM7_Electrophilicity_ev	2.578725937183384
OPENEYE_Name	2-methylpyridine
SMILES	c1ccnc(c1)C
Canonical_SMILES	Cc1ccccn1
InChI	1/C6H7N/c1-6-4-2-3-5-7-6/h2-5H,1H3
InChI_3D	1S/C6H7N/c1-6-4-2-3-5-7-6/h2-5H,1H3
AuxInfo	1/0/N:6,1,2,3,4,5,7/rA:14nCCCCCCNHHHHHHH/rB:d1;s1;s2;d3;s5;d4s5;s1;s2;s3;s4;s6;s6;s6;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;2.3856,2.3732,0;0,2.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;2.1369,2.807,0;2.8194,2.6219,0;2.6343,1.9395,0;
Duplicates	DB04874_m4
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04874_m4.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04874_m4.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04874_m4.sdf