CompChem-Database: compound details

CompChem-Database: details for selected entry

DB01714_p0 (1944)

Formula C₇H₁₆N₂O₂

MW 160.22

InChIKey PQNASZJZHFPQLE-KZFATGLANA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 27

Number_Heavy_Atoms 11

Number_Rings 0

Number_Bonds 26

Rotat_Bonds 7

Unbranched_Chain 6

Chiral_Centers 1

ONatoms 4

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP -2.81

logP 0.8792

PSA 75.35

MR 43.0439

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -100.22759

PM7_Total_Energy_ev -2039.38912

PM7_Electronic_Energy_ev -10739.05186

PM7_Dipole_Debye 2.83635

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.12

PM7_LUMO_Energy_ev 0.399

PM7_COSMO_Area_square_ang 215.81

PM7_COSMO_Volue_cubic_ang 215

PM7_Electron_Affinity_ev -0.399

PM7_Ionization_Energy_ev 9.12

PM7_Energy_Gap_ev 9.519

PM7_Global_Hardness_ev 4.7595

PM7_Global_Softness_ev 0.21010610358230908

PM7_Chemical_Potential_ev -4.3605

PM7_Electronigativity_ev 4.3605

PM7_Back_Donation_Energy_ev -1.189875

PM7_Electrophilicity_ev 1.9974745508982037

OPENEYE_Name (2~{S})-2-amino-6-(methylamino)hexanoic acid

SMILES C(=O)(C(CCCCNC)N)O

Canonical_SMILES CNCCCC[C@@H](C(=O)O)N

InChI 1/C7H16N2O2/c1-9-5-3-2-4-6(8)7(10)11/h6,9H,2-5,8H2,1H3,(H,10,11)/f/h10H

InChI_3D 1S/C7H16N2O2/c1-9-5-3-2-4-6(8)7(10)11/h6,9H,2-5,8H2,1H3,(H,10,11)/t6-/m0/s1

AuxInfo 1/1/N:2,3,4,5,6,7,1,8,9,10,11/E:(10,11)/F:2,3,4,5,6,7,1,8,9,11,10/rA:27cCCCCCCCNNOOHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s1s5;s7;s2s6;d1;s1;s2;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s8;s8;s9;s11;/rC:;3.8301,-4.366,0;1.2321,-1.866,0;2.0981,-2.366,0;.366,-1.366,0;2.9641,-2.866,0;-.5,-.866,0;-1.366,-.366,0;3.8301,-3.366,0;1,0,0;-.5,.866,0;4.3301,-4.366,0;3.3301,-4.366,0;3.8301,-4.866,0;.9821,-2.299,0;1.4821,-1.433,0;2.3481,-1.933,0;1.8481,-2.799,0;.116,-1.799,0;.616,-.933,0;3.2141,-2.433,0;2.7141,-3.299,0;-.75,-1.299,0;-1.799,-.616,0;-1.366,.134,0;4.2631,-3.116,0;-.25,1.299,0;

Duplicates DB01714_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01714_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01714_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01714_p0.sdf

Formula	C₇H₁₆N₂O₂
MW	160.22
InChIKey	PQNASZJZHFPQLE-KZFATGLANA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	27
Number_Heavy_Atoms	11
Number_Rings	0
Number_Bonds	26
Rotat_Bonds	7
Unbranched_Chain	6
Chiral_Centers	1
ONatoms	4
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	-2.81
logP	0.8792
PSA	75.35
MR	43.0439
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-100.22759
PM7_Total_Energy_ev	-2039.38912
PM7_Electronic_Energy_ev	-10739.05186
PM7_Dipole_Debye	2.83635
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.12
PM7_LUMO_Energy_ev	0.399
PM7_COSMO_Area_square_ang	215.81
PM7_COSMO_Volue_cubic_ang	215
PM7_Electron_Affinity_ev	-0.399
PM7_Ionization_Energy_ev	9.12
PM7_Energy_Gap_ev	9.519
PM7_Global_Hardness_ev	4.7595
PM7_Global_Softness_ev	0.21010610358230908
PM7_Chemical_Potential_ev	-4.3605
PM7_Electronigativity_ev	4.3605
PM7_Back_Donation_Energy_ev	-1.189875
PM7_Electrophilicity_ev	1.9974745508982037
OPENEYE_Name	(2~{S})-2-amino-6-(methylamino)hexanoic acid
SMILES	C(=O)(C(CCCCNC)N)O
Canonical_SMILES	CNCCCC[C@@H](C(=O)O)N
InChI	1/C7H16N2O2/c1-9-5-3-2-4-6(8)7(10)11/h6,9H,2-5,8H2,1H3,(H,10,11)/f/h10H
InChI_3D	1S/C7H16N2O2/c1-9-5-3-2-4-6(8)7(10)11/h6,9H,2-5,8H2,1H3,(H,10,11)/t6-/m0/s1
AuxInfo	1/1/N:2,3,4,5,6,7,1,8,9,10,11/E:(10,11)/F:2,3,4,5,6,7,1,8,9,11,10/rA:27cCCCCCCCNNOOHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s1s5;s7;s2s6;d1;s1;s2;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s8;s8;s9;s11;/rC:;3.8301,-4.366,0;1.2321,-1.866,0;2.0981,-2.366,0;.366,-1.366,0;2.9641,-2.866,0;-.5,-.866,0;-1.366,-.366,0;3.8301,-3.366,0;1,0,0;-.5,.866,0;4.3301,-4.366,0;3.3301,-4.366,0;3.8301,-4.866,0;.9821,-2.299,0;1.4821,-1.433,0;2.3481,-1.933,0;1.8481,-2.799,0;.116,-1.799,0;.616,-.933,0;3.2141,-2.433,0;2.7141,-3.299,0;-.75,-1.299,0;-1.799,-.616,0;-1.366,.134,0;4.2631,-3.116,0;-.25,1.299,0;
Duplicates	DB01714_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01714_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01714_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01714_p0.sdf