CompChem-Database: compound details

CompChem-Database: details for selected entry

DB06698_p0 (6015)

Formula C₈H₁₂N₂

MW 136.2

InChIKey UUQMNUMQCIQDMZ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 22

Number_Heavy_Atoms 10

Number_Rings 1

Number_Bonds 22

Rotat_Bonds 3

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 2

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 0.92

logP 1.2344

PSA 24.92

MR 41.6187

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 27.47385

PM7_Total_Energy_ev -1516.62628

PM7_Electronic_Energy_ev -7863.19259

PM7_Dipole_Debye 1.67424

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.095

PM7_LUMO_Energy_ev -0.146

PM7_COSMO_Area_square_ang 188.79

PM7_COSMO_Volue_cubic_ang 183.7

PM7_Electron_Affinity_ev 0.146

PM7_Ionization_Energy_ev 9.095

PM7_Energy_Gap_ev 8.949

PM7_Global_Hardness_ev 4.4745

PM7_Global_Softness_ev 0.22348865795060902

PM7_Chemical_Potential_ev -4.6205

PM7_Electronigativity_ev 4.6205

PM7_Back_Donation_Energy_ev -1.118625

PM7_Electrophilicity_ev 2.385631942116438

OPENEYE_Name ~{N}-methyl-2-(2-pyridyl)ethanamine

SMILES c1ccnc(c1)CCNC

Canonical_SMILES CNCCc1ccccn1

InChI 1/C8H12N2/c1-9-7-5-8-4-2-3-6-10-8/h2-4,6,9H,5,7H2,1H3

InChI_3D 1S/C8H12N2/c1-9-7-5-8-4-2-3-6-10-8/h2-4,6,9H,5,7H2,1H3

AuxInfo 1/0/N:6,1,2,3,7,4,8,5,10,9/rA:22nCCCCCCCCNNHHHHHHHHHHHH/rB:d1;s1;s2;d3;;s5;s7;d4s5;s6s8;s1;s2;s3;s4;s6;s6;s6;s7;s7;s8;s8;s10;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;3.4729,3.995,0;1.735,2.0001,0;2.6025,2.4976,0;0,2.0104,0;3.47,2.995,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;3.9729,3.9935,0;2.9729,3.9965,0;3.4744,4.495,0;1.4863,2.4339,0;1.9837,1.5664,0;2.3538,2.9313,0;2.8512,2.0638,0;3.9023,2.7438,0;

Duplicates DB06698_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/DB06698_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/DB06698_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/DB06698_p0.sdf

Formula	C₈H₁₂N₂
MW	136.2
InChIKey	UUQMNUMQCIQDMZ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	22
Number_Heavy_Atoms	10
Number_Rings	1
Number_Bonds	22
Rotat_Bonds	3
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	2
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	0.92
logP	1.2344
PSA	24.92
MR	41.6187
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	27.47385
PM7_Total_Energy_ev	-1516.62628
PM7_Electronic_Energy_ev	-7863.19259
PM7_Dipole_Debye	1.67424
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.095
PM7_LUMO_Energy_ev	-0.146
PM7_COSMO_Area_square_ang	188.79
PM7_COSMO_Volue_cubic_ang	183.7
PM7_Electron_Affinity_ev	0.146
PM7_Ionization_Energy_ev	9.095
PM7_Energy_Gap_ev	8.949
PM7_Global_Hardness_ev	4.4745
PM7_Global_Softness_ev	0.22348865795060902
PM7_Chemical_Potential_ev	-4.6205
PM7_Electronigativity_ev	4.6205
PM7_Back_Donation_Energy_ev	-1.118625
PM7_Electrophilicity_ev	2.385631942116438
OPENEYE_Name	~{N}-methyl-2-(2-pyridyl)ethanamine
SMILES	c1ccnc(c1)CCNC
Canonical_SMILES	CNCCc1ccccn1
InChI	1/C8H12N2/c1-9-7-5-8-4-2-3-6-10-8/h2-4,6,9H,5,7H2,1H3
InChI_3D	1S/C8H12N2/c1-9-7-5-8-4-2-3-6-10-8/h2-4,6,9H,5,7H2,1H3
AuxInfo	1/0/N:6,1,2,3,7,4,8,5,10,9/rA:22nCCCCCCCCNNHHHHHHHHHHHH/rB:d1;s1;s2;d3;;s5;s7;d4s5;s6s8;s1;s2;s3;s4;s6;s6;s6;s7;s7;s8;s8;s10;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;3.4729,3.995,0;1.735,2.0001,0;2.6025,2.4976,0;0,2.0104,0;3.47,2.995,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;3.9729,3.9935,0;2.9729,3.9965,0;3.4744,4.495,0;1.4863,2.4339,0;1.9837,1.5664,0;2.3538,2.9313,0;2.8512,2.0638,0;3.9023,2.7438,0;
Duplicates	DB06698_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/DB06698_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/DB06698_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/DB06698_p0.sdf