CompChem-Database: compound details

CompChem-Database: details for selected entry

DB06698_p7 (6016)

Formula C₈H₁₃N₂

MW 137.2

InChIKey UUQMNUMQCIQDMZ-BXBHHKNQNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 23

Number_Heavy_Atoms 10

Number_Rings 1

Number_Bonds 23

Rotat_Bonds 3

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 2

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 0.58

logP -0.1827

PSA 29.5

MR 42.8764

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 171.97536

PM7_Total_Energy_ev -1523.68523

PM7_Electronic_Energy_ev -8098.08448

PM7_Dipole_Debye 11.53092

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -13.053

PM7_LUMO_Energy_ev -3.959

PM7_COSMO_Area_square_ang 191.18

PM7_COSMO_Volue_cubic_ang 186.47

PM7_Electron_Affinity_ev 3.959

PM7_Ionization_Energy_ev 13.053

PM7_Energy_Gap_ev 9.094

PM7_Global_Hardness_ev 4.547

PM7_Global_Softness_ev 0.21992522542335605

PM7_Chemical_Potential_ev -8.506

PM7_Electronigativity_ev 8.506

PM7_Back_Donation_Energy_ev -1.13675

PM7_Electrophilicity_ev 7.956018913569387

OPENEYE_Name methyl-[2-(2-pyridyl)ethyl]ammonium

SMILES c1ccnc(c1)CC[NH2+]C

Canonical_SMILES C[NH2+]CCc1ccccn1

InChI 1/C8H12N2/c1-9-7-5-8-4-2-3-6-10-8/h2-4,6,9H,5,7H2,1H3/p+1/fC8H13N2/h9H/q+1

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

AuxInfo 1/1/N:6,1,2,3,7,4,8,5,10,9/F:m/rA:23nCCCCCCCCNN+HHHHHHHHHHHHH/rB:d1;s1;s2;d3;;s5;s7;d4s5;s6s8;s1;s2;s3;s4;s6;s6;s6;s7;s7;s8;s8;s10;s10;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;4.3375,3.4925,0;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;4.0888,3.9262,0;4.5862,3.0587,0;4.7712,3.7412,0;1.4863,2.4339,0;1.9837,1.5664,0;2.3538,2.9313,0;2.8512,2.0638,0;3.7187,2.5613,0;3.2213,3.4288,0;

Duplicates DB06698_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/DB06698_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/DB06698_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/DB06698_p7.sdf

Formula	C₈H₁₃N₂
MW	137.2
InChIKey	UUQMNUMQCIQDMZ-BXBHHKNQNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	23
Number_Heavy_Atoms	10
Number_Rings	1
Number_Bonds	23
Rotat_Bonds	3
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	2
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	0.58
logP	-0.1827
PSA	29.5
MR	42.8764
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	171.97536
PM7_Total_Energy_ev	-1523.68523
PM7_Electronic_Energy_ev	-8098.08448
PM7_Dipole_Debye	11.53092
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-13.053
PM7_LUMO_Energy_ev	-3.959
PM7_COSMO_Area_square_ang	191.18
PM7_COSMO_Volue_cubic_ang	186.47
PM7_Electron_Affinity_ev	3.959
PM7_Ionization_Energy_ev	13.053
PM7_Energy_Gap_ev	9.094
PM7_Global_Hardness_ev	4.547
PM7_Global_Softness_ev	0.21992522542335605
PM7_Chemical_Potential_ev	-8.506
PM7_Electronigativity_ev	8.506
PM7_Back_Donation_Energy_ev	-1.13675
PM7_Electrophilicity_ev	7.956018913569387
OPENEYE_Name	methyl-[2-(2-pyridyl)ethyl]ammonium
SMILES	c1ccnc(c1)CC[NH2+]C
Canonical_SMILES	C[NH2+]CCc1ccccn1
InChI	1/C8H12N2/c1-9-7-5-8-4-2-3-6-10-8/h2-4,6,9H,5,7H2,1H3/p+1/fC8H13N2/h9H/q+1
InChI_3D	1S/C8H12N2/c1-9-7-5-8-4-2-3-6-10-8/h2-4,6,9H,5,7H2,1H3/p+1
AuxInfo	1/1/N:6,1,2,3,7,4,8,5,10,9/F:m/rA:23nCCCCCCCCNN+HHHHHHHHHHHHH/rB:d1;s1;s2;d3;;s5;s7;d4s5;s6s8;s1;s2;s3;s4;s6;s6;s6;s7;s7;s8;s8;s10;s10;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;4.3375,3.4925,0;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;4.0888,3.9262,0;4.5862,3.0587,0;4.7712,3.7412,0;1.4863,2.4339,0;1.9837,1.5664,0;2.3538,2.9313,0;2.8512,2.0638,0;3.7187,2.5613,0;3.2213,3.4288,0;
Duplicates	DB06698_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/DB06698_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/DB06698_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/DB06698_p7.sdf