CompChem-Database: compound details

CompChem-Database: details for selected entry

DB06657 (5987)

Formula C₁₀H₂₀N₂O₂

MW 200.28

InChIKey RALGCAOVRLYSMA-XLPACQNMNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 34

Number_Heavy_Atoms 14

Number_Rings 0

Number_Bonds 33

Rotat_Bonds 8

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 4

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 1.03

logP 1.8955

PSA 72.19

MR 56.0931

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -130.11171

PM7_Total_Energy_ev -2463.12707

PM7_Electronic_Energy_ev -15604.88417

PM7_Dipole_Debye 4.65941

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.916

PM7_LUMO_Energy_ev 0.845

PM7_COSMO_Area_square_ang 253.5

PM7_COSMO_Volue_cubic_ang 273.28

PM7_Electron_Affinity_ev -0.845

PM7_Ionization_Energy_ev 9.916

PM7_Energy_Gap_ev 10.761

PM7_Global_Hardness_ev 5.3805

PM7_Global_Softness_ev 0.18585633305454882

PM7_Chemical_Potential_ev -4.5355

PM7_Electronigativity_ev 4.5355

PM7_Back_Donation_Energy_ev -1.345125

PM7_Electrophilicity_ev 1.911603034104637

OPENEYE_Name ~{N}-(2-amino-2-oxo-ethyl)-2-propyl-pentanamide

SMILES C(=O)(CNC(=O)C(CCC)CCC)N

Canonical_SMILES CCCC(C(=O)NCC(=O)N)CCC

InChI 1/C10H20N2O2/c1-3-5-8(6-4-2)10(14)12-7-9(11)13/h8H,3-7H2,1-2H3,(H2,11,13)(H,12,14)/f/h12H,11H2

InChI_3D 1S/C10H20N2O2/c1-3-5-8(6-4-2)10(14)12-7-9(11)13/h8H,3-7H2,1-2H3,(H2,11,13)(H,12,14)

AuxInfo 1/1/N:3,4,6,7,8,9,5,10,1,2,11,12,13,14/E:(1,2)(3,4)(5,6)/F:m/E:m/rA:34nCCCCCCCCCCNNOOHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s3;s4;s6;s7;s2s8s9;s1;s2s5;d1;d2;s3;s3;s3;s4;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s11;s12;/rC:;-.5,-2.5981,0;1.5981,-4.9641,0;-3.5981,-1.9641,0;-.5,-.866,0;.7321,-4.4641,0;-2.7321,-2.4641,0;-.134,-3.9641,0;-1.866,-2.9641,0;-1,-3.4641,0;-.5,.866,0;-1,-1.7321,0;1,0,0;.5,-2.5981,0;1.8481,-4.5311,0;2.0311,-5.2141,0;1.3481,-5.3971,0;-3.8481,-2.3971,0;-3.3481,-1.5311,0;-4.0311,-1.7141,0;-.067,-1.116,0;-.933,-.616,0;.4821,-4.8971,0;.9821,-4.0311,0;-2.4821,-2.0311,0;-2.9821,-2.8971,0;-.384,-4.3971,0;.116,-3.5311,0;-1.616,-2.5311,0;-2.116,-3.3971,0;-1.25,-3.8971,0;-.25,1.299,0;-1,.866,0;-1.5,-1.7321,0;

Duplicates DB06657

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/DB06657.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/DB06657.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/DB06657.sdf

Formula	C₁₀H₂₀N₂O₂
MW	200.28
InChIKey	RALGCAOVRLYSMA-XLPACQNMNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	34
Number_Heavy_Atoms	14
Number_Rings	0
Number_Bonds	33
Rotat_Bonds	8
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	4
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	1.03
logP	1.8955
PSA	72.19
MR	56.0931
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-130.11171
PM7_Total_Energy_ev	-2463.12707
PM7_Electronic_Energy_ev	-15604.88417
PM7_Dipole_Debye	4.65941
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.916
PM7_LUMO_Energy_ev	0.845
PM7_COSMO_Area_square_ang	253.5
PM7_COSMO_Volue_cubic_ang	273.28
PM7_Electron_Affinity_ev	-0.845
PM7_Ionization_Energy_ev	9.916
PM7_Energy_Gap_ev	10.761
PM7_Global_Hardness_ev	5.3805
PM7_Global_Softness_ev	0.18585633305454882
PM7_Chemical_Potential_ev	-4.5355
PM7_Electronigativity_ev	4.5355
PM7_Back_Donation_Energy_ev	-1.345125
PM7_Electrophilicity_ev	1.911603034104637
OPENEYE_Name	~{N}-(2-amino-2-oxo-ethyl)-2-propyl-pentanamide
SMILES	C(=O)(CNC(=O)C(CCC)CCC)N
Canonical_SMILES	CCCC(C(=O)NCC(=O)N)CCC
InChI	1/C10H20N2O2/c1-3-5-8(6-4-2)10(14)12-7-9(11)13/h8H,3-7H2,1-2H3,(H2,11,13)(H,12,14)/f/h12H,11H2
InChI_3D	1S/C10H20N2O2/c1-3-5-8(6-4-2)10(14)12-7-9(11)13/h8H,3-7H2,1-2H3,(H2,11,13)(H,12,14)
AuxInfo	1/1/N:3,4,6,7,8,9,5,10,1,2,11,12,13,14/E:(1,2)(3,4)(5,6)/F:m/E:m/rA:34nCCCCCCCCCCNNOOHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s3;s4;s6;s7;s2s8s9;s1;s2s5;d1;d2;s3;s3;s3;s4;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s11;s12;/rC:;-.5,-2.5981,0;1.5981,-4.9641,0;-3.5981,-1.9641,0;-.5,-.866,0;.7321,-4.4641,0;-2.7321,-2.4641,0;-.134,-3.9641,0;-1.866,-2.9641,0;-1,-3.4641,0;-.5,.866,0;-1,-1.7321,0;1,0,0;.5,-2.5981,0;1.8481,-4.5311,0;2.0311,-5.2141,0;1.3481,-5.3971,0;-3.8481,-2.3971,0;-3.3481,-1.5311,0;-4.0311,-1.7141,0;-.067,-1.116,0;-.933,-.616,0;.4821,-4.8971,0;.9821,-4.0311,0;-2.4821,-2.0311,0;-2.9821,-2.8971,0;-.384,-4.3971,0;.116,-3.5311,0;-1.616,-2.5311,0;-2.116,-3.3971,0;-1.25,-3.8971,0;-.25,1.299,0;-1,.866,0;-1.5,-1.7321,0;
Duplicates	DB06657
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/DB06657.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/DB06657.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/DB06657.sdf