CompChem-Database: compound details

CompChem-Database: details for selected entry

DB02697_p0 (2973)

Formula C₅H₁₂N₂O₂

MW 132.16

InChIKey USSBBYRBOWZYSB-QDQILVOLNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 21

Number_Heavy_Atoms 9

Number_Rings 0

Number_Bonds 20

Rotat_Bonds 4

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 -0.06

logP 0.5663

PSA 75.35

MR 32.5876

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -64.27353

PM7_Total_Energy_ev -1738.30356

PM7_Electronic_Energy_ev -8427.64106

PM7_Dipole_Debye 2.47084

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.723

PM7_LUMO_Energy_ev 0.399

PM7_COSMO_Area_square_ang 169.96

PM7_COSMO_Volue_cubic_ang 172.29

PM7_Electron_Affinity_ev -0.399

PM7_Ionization_Energy_ev 9.723

PM7_Energy_Gap_ev 10.122

PM7_Global_Hardness_ev 5.061

PM7_Global_Softness_ev 0.19758940920766646

PM7_Chemical_Potential_ev -4.662

PM7_Electronigativity_ev 4.662

PM7_Back_Donation_Energy_ev -1.26525

PM7_Electrophilicity_ev 2.147228215767635

OPENEYE_Name (2~{R})-2-amino-3-methyl-butanehydroxamic acid

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

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

InChI 1/C5H12N2O2/c1-3(2)4(6)5(8)7-9/h3-4,9H,6H2,1-2H3,(H,7,8)/f/h7H

InChI_3D 1S/C5H12N2O2/c1-3(2)4(6)5(8)7-9/h3-4,9H,6H2,1-2H3,(H,7,8)/t4-/m1/s1

AuxInfo 1/1/N:2,3,5,4,1,6,7,8,9/E:(1,2)/F:m/E:m/rA:21cCCCCCNNOOHHHHHHHHHHHH/rB:;;s1;s2s3s4;s4;s1;d1;s7;s2;s2;s2;s3;s3;s3;s4;s5;s6;s6;s7;s9;/rC:;-.134,-2.2321,0;-1.5,-2.5981,0;-.5,-.866,0;-1,-1.7321,0;-1.366,-.366,0;-.5,.866,0;1,0,0;0,1.7321,0;-.384,-2.6651,0;.116,-1.799,0;.299,-2.4821,0;-1.933,-2.3481,0;-1.067,-2.8481,0;-1.75,-3.0311,0;-.067,-1.116,0;-1.433,-1.4821,0;-1.366,.134,0;-1.799,-.616,0;-1,.866,0;-.25,2.1651,0;

Duplicates DB02697_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02697_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02697_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02697_p0.sdf

Formula	C₅H₁₂N₂O₂
MW	132.16
InChIKey	USSBBYRBOWZYSB-QDQILVOLNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	21
Number_Heavy_Atoms	9
Number_Rings	0
Number_Bonds	20
Rotat_Bonds	4
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	-0.06
logP	0.5663
PSA	75.35
MR	32.5876
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-64.27353
PM7_Total_Energy_ev	-1738.30356
PM7_Electronic_Energy_ev	-8427.64106
PM7_Dipole_Debye	2.47084
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.723
PM7_LUMO_Energy_ev	0.399
PM7_COSMO_Area_square_ang	169.96
PM7_COSMO_Volue_cubic_ang	172.29
PM7_Electron_Affinity_ev	-0.399
PM7_Ionization_Energy_ev	9.723
PM7_Energy_Gap_ev	10.122
PM7_Global_Hardness_ev	5.061
PM7_Global_Softness_ev	0.19758940920766646
PM7_Chemical_Potential_ev	-4.662
PM7_Electronigativity_ev	4.662
PM7_Back_Donation_Energy_ev	-1.26525
PM7_Electrophilicity_ev	2.147228215767635
OPENEYE_Name	(2~{R})-2-amino-3-methyl-butanehydroxamic acid
SMILES	C(=O)(C(C(C)C)N)NO
Canonical_SMILES	ONC(=O)[C@@H](C(C)C)N
InChI	1/C5H12N2O2/c1-3(2)4(6)5(8)7-9/h3-4,9H,6H2,1-2H3,(H,7,8)/f/h7H
InChI_3D	1S/C5H12N2O2/c1-3(2)4(6)5(8)7-9/h3-4,9H,6H2,1-2H3,(H,7,8)/t4-/m1/s1
AuxInfo	1/1/N:2,3,5,4,1,6,7,8,9/E:(1,2)/F:m/E:m/rA:21cCCCCCNNOOHHHHHHHHHHHH/rB:;;s1;s2s3s4;s4;s1;d1;s7;s2;s2;s2;s3;s3;s3;s4;s5;s6;s6;s7;s9;/rC:;-.134,-2.2321,0;-1.5,-2.5981,0;-.5,-.866,0;-1,-1.7321,0;-1.366,-.366,0;-.5,.866,0;1,0,0;0,1.7321,0;-.384,-2.6651,0;.116,-1.799,0;.299,-2.4821,0;-1.933,-2.3481,0;-1.067,-2.8481,0;-1.75,-3.0311,0;-.067,-1.116,0;-1.433,-1.4821,0;-1.366,.134,0;-1.799,-.616,0;-1,.866,0;-.25,2.1651,0;
Duplicates	DB02697_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02697_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02697_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02697_p0.sdf