CompChem-Database: compound details

CompChem-Database: details for selected entry

DB03362_p0 (3647)

Formula C₈H₁₈N₂O₂

MW 174.24

InChIKey XXEWFEBMSGLYBY-WXRBYKJCNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 30

Number_Heavy_Atoms 12

Number_Rings 0

Number_Bonds 29

Rotat_Bonds 7

Unbranched_Chain 4

Chiral_Centers 1

ONatoms 4

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP -2.42

logP 0.8305

PSA 66.56

MR 47.9452

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -100.19353

PM7_Total_Energy_ev -2189.12151

PM7_Electronic_Energy_ev -12272.09093

PM7_Dipole_Debye 2.84799

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.831

PM7_LUMO_Energy_ev 0.62

PM7_COSMO_Area_square_ang 232.99

PM7_COSMO_Volue_cubic_ang 238.5

PM7_Electron_Affinity_ev -0.62

PM7_Ionization_Energy_ev 8.831

PM7_Energy_Gap_ev 9.451

PM7_Global_Hardness_ev 4.7255

PM7_Global_Softness_ev 0.21161781822029416

PM7_Chemical_Potential_ev -4.1055

PM7_Electronigativity_ev 4.1055

PM7_Back_Donation_Energy_ev -1.181375

PM7_Electrophilicity_ev 1.7834229446619405

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

SMILES C(=O)(C(CCCCN(C)C)N)O

Canonical_SMILES CN(CCCC[C@@H](C(=O)O)N)C

InChI 1/C8H18N2O2/c1-10(2)6-4-3-5-7(9)8(11)12/h7H,3-6,9H2,1-2H3,(H,11,12)/f/h11H

InChI_3D 1S/C8H18N2O2/c1-10(2)6-4-3-5-7(9)8(11)12/h7H,3-6,9H2,1-2H3,(H,11,12)/t7-/m0/s1

AuxInfo 1/1/N:2,3,4,5,6,7,8,1,9,10,11,12/E:(1,2)(11,12)/F:2,3,4,5,6,7,8,1,9,10,12,11/E:(1,2)/rA:30cCCCCCCCCNNOOHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s1s6;s8;s2s3s7;d1;s1;s2;s2;s2;s3;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s9;s9;s12;/rC:;-2.5,-6.0622,0;-4,-5.1962,0;-1.5,-2.5981,0;-2,-3.4641,0;-1,-1.7321,0;-2.5,-4.3301,0;-.5,-.866,0;.366,-1.366,0;-3,-5.1962,0;1,0,0;-.5,.866,0;-2.067,-5.8122,0;-2.933,-6.3122,0;-2.25,-6.4952,0;-4,-5.6962,0;-4,-4.6962,0;-4.5,-5.1962,0;-1.933,-2.3481,0;-1.067,-2.8481,0;-1.567,-3.7141,0;-2.433,-3.2141,0;-1.433,-1.4821,0;-.567,-1.9821,0;-2.067,-4.5801,0;-2.933,-4.0801,0;-.933,-.616,0;.799,-1.116,0;.366,-1.866,0;-.25,1.299,0;

Duplicates DB03362_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03362_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03362_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03362_p0.sdf

Formula	C₈H₁₈N₂O₂
MW	174.24
InChIKey	XXEWFEBMSGLYBY-WXRBYKJCNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	30
Number_Heavy_Atoms	12
Number_Rings	0
Number_Bonds	29
Rotat_Bonds	7
Unbranched_Chain	4
Chiral_Centers	1
ONatoms	4
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	-2.42
logP	0.8305
PSA	66.56
MR	47.9452
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-100.19353
PM7_Total_Energy_ev	-2189.12151
PM7_Electronic_Energy_ev	-12272.09093
PM7_Dipole_Debye	2.84799
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.831
PM7_LUMO_Energy_ev	0.62
PM7_COSMO_Area_square_ang	232.99
PM7_COSMO_Volue_cubic_ang	238.5
PM7_Electron_Affinity_ev	-0.62
PM7_Ionization_Energy_ev	8.831
PM7_Energy_Gap_ev	9.451
PM7_Global_Hardness_ev	4.7255
PM7_Global_Softness_ev	0.21161781822029416
PM7_Chemical_Potential_ev	-4.1055
PM7_Electronigativity_ev	4.1055
PM7_Back_Donation_Energy_ev	-1.181375
PM7_Electrophilicity_ev	1.7834229446619405
OPENEYE_Name	(2~{S})-2-amino-6-(dimethylamino)hexanoic acid
SMILES	C(=O)(C(CCCCN(C)C)N)O
Canonical_SMILES	CN(CCCC[C@@H](C(=O)O)N)C
InChI	1/C8H18N2O2/c1-10(2)6-4-3-5-7(9)8(11)12/h7H,3-6,9H2,1-2H3,(H,11,12)/f/h11H
InChI_3D	1S/C8H18N2O2/c1-10(2)6-4-3-5-7(9)8(11)12/h7H,3-6,9H2,1-2H3,(H,11,12)/t7-/m0/s1
AuxInfo	1/1/N:2,3,4,5,6,7,8,1,9,10,11,12/E:(1,2)(11,12)/F:2,3,4,5,6,7,8,1,9,10,12,11/E:(1,2)/rA:30cCCCCCCCCNNOOHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s1s6;s8;s2s3s7;d1;s1;s2;s2;s2;s3;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s9;s9;s12;/rC:;-2.5,-6.0622,0;-4,-5.1962,0;-1.5,-2.5981,0;-2,-3.4641,0;-1,-1.7321,0;-2.5,-4.3301,0;-.5,-.866,0;.366,-1.366,0;-3,-5.1962,0;1,0,0;-.5,.866,0;-2.067,-5.8122,0;-2.933,-6.3122,0;-2.25,-6.4952,0;-4,-5.6962,0;-4,-4.6962,0;-4.5,-5.1962,0;-1.933,-2.3481,0;-1.067,-2.8481,0;-1.567,-3.7141,0;-2.433,-3.2141,0;-1.433,-1.4821,0;-.567,-1.9821,0;-2.067,-4.5801,0;-2.933,-4.0801,0;-.933,-.616,0;.799,-1.116,0;.366,-1.866,0;-.25,1.299,0;
Duplicates	DB03362_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03362_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03362_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03362_p0.sdf