CompChem-Database: compound details

CompChem-Database: details for selected entry

DB03308_p0 (3586)

Formula C₆H₁₄N₂O₂

MW 146.19

InChIKey UJJHPFLWSVFLBE-FZOZFQFYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 24

Number_Heavy_Atoms 10

Number_Rings 0

Number_Bonds 23

Rotat_Bonds 5

Unbranched_Chain 2

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 0.43

logP 0.9564

PSA 75.35

MR 37.3946

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -69.93457

PM7_Total_Energy_ev -1888.29025

PM7_Electronic_Energy_ev -9742.01634

PM7_Dipole_Debye 3.56102

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.404

PM7_LUMO_Energy_ev 0.666

PM7_COSMO_Area_square_ang 189.37

PM7_COSMO_Volue_cubic_ang 192.65

PM7_Electron_Affinity_ev -0.666

PM7_Ionization_Energy_ev 9.404

PM7_Energy_Gap_ev 10.07

PM7_Global_Hardness_ev 5.035

PM7_Global_Softness_ev 0.19860973187686196

PM7_Chemical_Potential_ev -4.369

PM7_Electronigativity_ev 4.369

PM7_Back_Donation_Energy_ev -1.25875

PM7_Electrophilicity_ev 1.8955472691161868

OPENEYE_Name (2~{S})-2-amino-4-methyl-pentanehydroxamic acid

SMILES C(=O)(C(CC(C)C)N)NO

Canonical_SMILES ONC(=O)[C@H](CC(C)C)N

InChI 1/C6H14N2O2/c1-4(2)3-5(7)6(9)8-10/h4-5,10H,3,7H2,1-2H3,(H,8,9)/f/h8H

InChI_3D 1S/C6H14N2O2/c1-4(2)3-5(7)6(9)8-10/h4-5,10H,3,7H2,1-2H3,(H,8,9)/t5-/m0/s1

AuxInfo 1/1/N:2,3,4,6,5,1,7,8,9,10/E:(1,2)/F:m/E:m/rA:24cCCCCCCNNOOHHHHHHHHHHHHHH/rB:;;;s1s4;s2s3s4;s5;s1;d1;s8;s2;s2;s2;s3;s3;s3;s4;s4;s5;s6;s7;s7;s8;s10;/rC:;-2.366,-2.0981,0;-2,-3.4641,0;-1,-1.7321,0;-.5,-.866,0;-1.5,-2.5981,0;.366,-1.366,0;-.5,.866,0;1,0,0;0,1.7321,0;-2.116,-1.6651,0;-2.616,-2.5311,0;-2.799,-1.8481,0;-2.433,-3.2141,0;-1.567,-3.7141,0;-2.25,-3.8971,0;-1.433,-1.4821,0;-.567,-1.9821,0;-.933,-.616,0;-1.067,-2.8481,0;.799,-1.116,0;.366,-1.866,0;-1,.866,0;-.25,2.1651,0;

Duplicates DB03308_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03308_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03308_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03308_p0.sdf

Formula	C₆H₁₄N₂O₂
MW	146.19
InChIKey	UJJHPFLWSVFLBE-FZOZFQFYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	24
Number_Heavy_Atoms	10
Number_Rings	0
Number_Bonds	23
Rotat_Bonds	5
Unbranched_Chain	2
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	0.43
logP	0.9564
PSA	75.35
MR	37.3946
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-69.93457
PM7_Total_Energy_ev	-1888.29025
PM7_Electronic_Energy_ev	-9742.01634
PM7_Dipole_Debye	3.56102
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.404
PM7_LUMO_Energy_ev	0.666
PM7_COSMO_Area_square_ang	189.37
PM7_COSMO_Volue_cubic_ang	192.65
PM7_Electron_Affinity_ev	-0.666
PM7_Ionization_Energy_ev	9.404
PM7_Energy_Gap_ev	10.07
PM7_Global_Hardness_ev	5.035
PM7_Global_Softness_ev	0.19860973187686196
PM7_Chemical_Potential_ev	-4.369
PM7_Electronigativity_ev	4.369
PM7_Back_Donation_Energy_ev	-1.25875
PM7_Electrophilicity_ev	1.8955472691161868
OPENEYE_Name	(2~{S})-2-amino-4-methyl-pentanehydroxamic acid
SMILES	C(=O)(C(CC(C)C)N)NO
Canonical_SMILES	ONC(=O)[C@H](CC(C)C)N
InChI	1/C6H14N2O2/c1-4(2)3-5(7)6(9)8-10/h4-5,10H,3,7H2,1-2H3,(H,8,9)/f/h8H
InChI_3D	1S/C6H14N2O2/c1-4(2)3-5(7)6(9)8-10/h4-5,10H,3,7H2,1-2H3,(H,8,9)/t5-/m0/s1
AuxInfo	1/1/N:2,3,4,6,5,1,7,8,9,10/E:(1,2)/F:m/E:m/rA:24cCCCCCCNNOOHHHHHHHHHHHHHH/rB:;;;s1s4;s2s3s4;s5;s1;d1;s8;s2;s2;s2;s3;s3;s3;s4;s4;s5;s6;s7;s7;s8;s10;/rC:;-2.366,-2.0981,0;-2,-3.4641,0;-1,-1.7321,0;-.5,-.866,0;-1.5,-2.5981,0;.366,-1.366,0;-.5,.866,0;1,0,0;0,1.7321,0;-2.116,-1.6651,0;-2.616,-2.5311,0;-2.799,-1.8481,0;-2.433,-3.2141,0;-1.567,-3.7141,0;-2.25,-3.8971,0;-1.433,-1.4821,0;-.567,-1.9821,0;-.933,-.616,0;-1.067,-2.8481,0;.799,-1.116,0;.366,-1.866,0;-1,.866,0;-.25,2.1651,0;
Duplicates	DB03308_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03308_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03308_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03308_p0.sdf