CompChem-Database: compound details

CompChem-Database: details for selected entry

DB00513_p7 (546)

Formula C₆H₁₃NO₂

MW 131.17

InChIKey SLXKOJJOQWFEFD-QDQILVOLNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 23

Number_Heavy_Atoms 9

Number_Rings 0

Number_Bonds 22

Rotat_Bonds 6

Unbranched_Chain 6

Chiral_Centers 0

ONatoms 3

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 0.67

logP -0.1267

PSA 64.94

MR 36.6929

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -31.65778

PM7_Total_Energy_ev -1686.79234

PM7_Electronic_Energy_ev -7784.68227

PM7_Dipole_Debye 35.47063

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -6.523

PM7_LUMO_Energy_ev -1.987

PM7_COSMO_Area_square_ang 184.81

PM7_COSMO_Volue_cubic_ang 175.74

PM7_Electron_Affinity_ev 1.987

PM7_Ionization_Energy_ev 6.523

PM7_Energy_Gap_ev 4.536

PM7_Global_Hardness_ev 2.268

PM7_Global_Softness_ev 0.4409171075837742

PM7_Chemical_Potential_ev -4.255

PM7_Electronigativity_ev 4.255

PM7_Back_Donation_Energy_ev -0.567

PM7_Electrophilicity_ev 3.991407627865961

OPENEYE_Name 6-azaniumylhexanoate

SMILES C(=O)(CCCCC[NH3+])[O-]

Canonical_SMILES [NH3+]CCCCCC(=O)O

InChI 1/C6H13NO2/c7-5-3-1-2-4-6(8)9/h1-5,7H2,(H,8,9)/f/h7H

InChI_3D 1S/C6H13NO2/c7-5-3-1-2-4-6(8)9/h1-5,7H2,(H,8,9)/p+1

AuxInfo 1/1/N:4,3,5,2,6,1,7,8,9/E:(8,9)/F:m/E:m/rA:22nCCCCCCN+OO-HHHHHHHHHHHHH/rB:s1;s2;s3;s4;s5;s6;d1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s7;/rC:;-.5,-.866,0;-1,-1.7321,0;-1.5,-2.5981,0;-2,-3.4641,0;-2.5,-4.3301,0;-3,-5.1962,0;1,0,0;-.5,.866,0;-.933,-.616,0;-.067,-1.116,0;-1.433,-1.4821,0;-.567,-1.9821,0;-1.933,-2.3481,0;-1.067,-2.8481,0;-2.433,-3.2141,0;-1.567,-3.7141,0;-2.067,-4.5801,0;-2.933,-4.0801,0;-2.567,-5.4462,0;-3.433,-4.9462,0;-3.25,-5.6292,0;

Duplicates DB00513_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00513_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00513_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00513_p7.sdf

Formula	C₆H₁₃NO₂
MW	131.17
InChIKey	SLXKOJJOQWFEFD-QDQILVOLNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	23
Number_Heavy_Atoms	9
Number_Rings	0
Number_Bonds	22
Rotat_Bonds	6
Unbranched_Chain	6
Chiral_Centers	0
ONatoms	3
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	0.67
logP	-0.1267
PSA	64.94
MR	36.6929
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-31.65778
PM7_Total_Energy_ev	-1686.79234
PM7_Electronic_Energy_ev	-7784.68227
PM7_Dipole_Debye	35.47063
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-6.523
PM7_LUMO_Energy_ev	-1.987
PM7_COSMO_Area_square_ang	184.81
PM7_COSMO_Volue_cubic_ang	175.74
PM7_Electron_Affinity_ev	1.987
PM7_Ionization_Energy_ev	6.523
PM7_Energy_Gap_ev	4.536
PM7_Global_Hardness_ev	2.268
PM7_Global_Softness_ev	0.4409171075837742
PM7_Chemical_Potential_ev	-4.255
PM7_Electronigativity_ev	4.255
PM7_Back_Donation_Energy_ev	-0.567
PM7_Electrophilicity_ev	3.991407627865961
OPENEYE_Name	6-azaniumylhexanoate
SMILES	C(=O)(CCCCC[NH3+])[O-]
Canonical_SMILES	[NH3+]CCCCCC(=O)O
InChI	1/C6H13NO2/c7-5-3-1-2-4-6(8)9/h1-5,7H2,(H,8,9)/f/h7H
InChI_3D	1S/C6H13NO2/c7-5-3-1-2-4-6(8)9/h1-5,7H2,(H,8,9)/p+1
AuxInfo	1/1/N:4,3,5,2,6,1,7,8,9/E:(8,9)/F:m/E:m/rA:22nCCCCCCN+OO-HHHHHHHHHHHHH/rB:s1;s2;s3;s4;s5;s6;d1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s7;/rC:;-.5,-.866,0;-1,-1.7321,0;-1.5,-2.5981,0;-2,-3.4641,0;-2.5,-4.3301,0;-3,-5.1962,0;1,0,0;-.5,.866,0;-.933,-.616,0;-.067,-1.116,0;-1.433,-1.4821,0;-.567,-1.9821,0;-1.933,-2.3481,0;-1.067,-2.8481,0;-2.433,-3.2141,0;-1.567,-3.7141,0;-2.067,-4.5801,0;-2.933,-4.0801,0;-2.567,-5.4462,0;-3.433,-4.9462,0;-3.25,-5.6292,0;
Duplicates	DB00513_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00513_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00513_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00513_p7.sdf