CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07900 (7405)

Formula C₈H₁₅NO₄

MW 189.21

InChIKey YVDHZNIQWHUORH-BGGKNDAXNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 28

Number_Heavy_Atoms 13

Number_Rings 0

Number_Bonds 27

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 5

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -0.08

logP 0.1048

PSA 86.63

MR 45.663

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -148.73036

PM7_Total_Energy_ev -2551.63587

PM7_Electronic_Energy_ev -14243.16096

PM7_Dipole_Debye 2.39716

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.804

PM7_LUMO_Energy_ev 0.116

PM7_COSMO_Area_square_ang 220.56

PM7_COSMO_Volue_cubic_ang 236.6

PM7_Electron_Affinity_ev -0.116

PM7_Ionization_Energy_ev 9.804

PM7_Energy_Gap_ev 9.92

PM7_Global_Hardness_ev 4.96

PM7_Global_Softness_ev 0.20161290322580644

PM7_Chemical_Potential_ev -4.844

PM7_Electronigativity_ev 4.844

PM7_Back_Donation_Energy_ev -1.24

PM7_Electrophilicity_ev 2.3653564516129033

OPENEYE_Name (2~{S},3~{R})-3-formyl-2-hydroxy-5-methyl-hexanehydroxamic acid

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

Canonical_SMILES O=C[C@@H]([C@@H](C(=O)NO)O)CC(C)C

InChI 1/C8H15NO4/c1-5(2)3-6(4-10)7(11)8(12)9-13/h4-7,11,13H,3H2,1-2H3,(H,9,12)/f/h9H

InChI_3D 1S/C8H15NO4/c1-5(2)3-6(4-10)7(11)8(12)9-13/h4-7,11,13H,3H2,1-2H3,(H,9,12)/t6-,7-/m0/s1

AuxInfo 1/1/N:3,4,5,1,8,6,7,2,9,10,12,11,13/E:(1,2)/F:m/E:m/rA:28cCCCCCCCCNOOOOHHHHHHHHHHHHHHH/rB:;;;;s1s5;s2s6;s3s4s5;s2;d1;d2;s7;s9;s1;s3;s3;s3;s4;s4;s4;s5;s5;s6;s7;s8;s9;s12;s13;/rC:;-2.2321,.134,0;.7321,-2.7321,0;2.0981,-2.366,0;.366,-1.366,0;-.5,-.866,0;-1.366,-.366,0;1.2321,-1.866,0;-2.2321,1.134,0;1,0,0;-3.0981,-.366,0;-1.866,-1.2321,0;-3.0981,1.634,0;-.25,.433,0;1.1651,-2.9821,0;.299,-2.4821,0;.4821,-3.1651,0;2.3481,-1.933,0;1.8481,-2.799,0;2.5311,-2.616,0;.116,-1.799,0;.616,-.933,0;-.75,-1.299,0;-1.116,.067,0;1.4821,-1.433,0;-1.799,1.384,0;-2.366,-1.2321,0;-3.0981,2.134,0;

Duplicates DB07900

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07900.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07900.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07900.sdf

Formula	C₈H₁₅NO₄
MW	189.21
InChIKey	YVDHZNIQWHUORH-BGGKNDAXNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	28
Number_Heavy_Atoms	13
Number_Rings	0
Number_Bonds	27
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	5
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-0.08
logP	0.1048
PSA	86.63
MR	45.663
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-148.73036
PM7_Total_Energy_ev	-2551.63587
PM7_Electronic_Energy_ev	-14243.16096
PM7_Dipole_Debye	2.39716
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.804
PM7_LUMO_Energy_ev	0.116
PM7_COSMO_Area_square_ang	220.56
PM7_COSMO_Volue_cubic_ang	236.6
PM7_Electron_Affinity_ev	-0.116
PM7_Ionization_Energy_ev	9.804
PM7_Energy_Gap_ev	9.92
PM7_Global_Hardness_ev	4.96
PM7_Global_Softness_ev	0.20161290322580644
PM7_Chemical_Potential_ev	-4.844
PM7_Electronigativity_ev	4.844
PM7_Back_Donation_Energy_ev	-1.24
PM7_Electrophilicity_ev	2.3653564516129033
OPENEYE_Name	(2~{S},3~{R})-3-formyl-2-hydroxy-5-methyl-hexanehydroxamic acid
SMILES	C(=O)C(CC(C)C)C(C(=O)NO)O
Canonical_SMILES	O=C[C@@H]([C@@H](C(=O)NO)O)CC(C)C
InChI	1/C8H15NO4/c1-5(2)3-6(4-10)7(11)8(12)9-13/h4-7,11,13H,3H2,1-2H3,(H,9,12)/f/h9H
InChI_3D	1S/C8H15NO4/c1-5(2)3-6(4-10)7(11)8(12)9-13/h4-7,11,13H,3H2,1-2H3,(H,9,12)/t6-,7-/m0/s1
AuxInfo	1/1/N:3,4,5,1,8,6,7,2,9,10,12,11,13/E:(1,2)/F:m/E:m/rA:28cCCCCCCCCNOOOOHHHHHHHHHHHHHHH/rB:;;;;s1s5;s2s6;s3s4s5;s2;d1;d2;s7;s9;s1;s3;s3;s3;s4;s4;s4;s5;s5;s6;s7;s8;s9;s12;s13;/rC:;-2.2321,.134,0;.7321,-2.7321,0;2.0981,-2.366,0;.366,-1.366,0;-.5,-.866,0;-1.366,-.366,0;1.2321,-1.866,0;-2.2321,1.134,0;1,0,0;-3.0981,-.366,0;-1.866,-1.2321,0;-3.0981,1.634,0;-.25,.433,0;1.1651,-2.9821,0;.299,-2.4821,0;.4821,-3.1651,0;2.3481,-1.933,0;1.8481,-2.799,0;2.5311,-2.616,0;.116,-1.799,0;.616,-.933,0;-.75,-1.299,0;-1.116,.067,0;1.4821,-1.433,0;-1.799,1.384,0;-2.366,-1.2321,0;-3.0981,2.134,0;
Duplicates	DB07900
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07900.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07900.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07900.sdf