CompChem-Database: compound details

CompChem-Database: details for selected entry

DB03683 (3970)

Formula C₈H₁₅NO₄

MW 189.21

InChIKey LFMOJNDZFCHHPV-WXRBYKJCNA-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 1

ONatoms 5

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -0.1

logP 1.2168

PSA 77.84

MR 46.5563

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -160.7244

PM7_Total_Energy_ev -2552.12841

PM7_Electronic_Energy_ev -14355.26061

PM7_Dipole_Debye 4.30495

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.829

PM7_LUMO_Energy_ev 0.113

PM7_COSMO_Area_square_ang 222.94

PM7_COSMO_Volue_cubic_ang 238.73

PM7_Electron_Affinity_ev -0.113

PM7_Ionization_Energy_ev 9.829

PM7_Energy_Gap_ev 9.942

PM7_Global_Hardness_ev 4.971

PM7_Global_Softness_ev 0.20116676725005028

PM7_Chemical_Potential_ev -4.858

PM7_Electronigativity_ev 4.858

PM7_Back_Donation_Energy_ev -1.24275

PM7_Electrophilicity_ev 2.3737843492255077

OPENEYE_Name (2~{R})-2-[[formyl(hydroxy)amino]methyl]-4-methyl-pentanoic acid

SMILES C(=O)N(CC(C(=O)O)CC(C)C)O

Canonical_SMILES O=CN(C[C@H](C(=O)O)CC(C)C)O

InChI 1/C8H15NO4/c1-6(2)3-7(8(11)12)4-9(13)5-10/h5-7,13H,3-4H2,1-2H3,(H,11,12)/f/h11H

InChI_3D 1S/C8H15NO4/c1-6(2)3-7(8(11)12)4-9(13)5-10/h5-7,13H,3-4H2,1-2H3,(H,11,12)/t7-/m1/s1

AuxInfo 1/1/N:3,4,5,6,1,8,7,2,9,10,11,12,13/E:(1,2)(11,12)/F:3,4,5,6,1,8,7,2,9,10,12,11,13/E:(1,2)/rA:28cCCCCCCCCNOOOOHHHHHHHHHHHHHHH/rB:;;;;;s2s5s6;s3s4s5;s1s6;d1;d2;s2;s9;s1;s3;s3;s3;s4;s4;s4;s5;s5;s6;s6;s7;s8;s12;s13;/rC:;-.366,-3.0981,0;2.366,-3.8301,0;2,-5.1962,0;1,-3.4641,0;0,-1.7321,0;.5,-2.5981,0;1.5,-4.3301,0;-.5,-.866,0;1,0,0;-1.2321,-2.5981,0;-.366,-4.0981,0;-1.5,-.866,0;-.25,.433,0;2.116,-3.3971,0;2.616,-4.2631,0;2.799,-3.5801,0;2.433,-4.9462,0;1.567,-5.4462,0;2.25,-5.6292,0;1.433,-3.2141,0;.567,-3.7141,0;-.433,-1.9821,0;.433,-1.4821,0;.933,-2.3481,0;1.067,-4.5801,0;-.799,-4.3481,0;-1.75,-1.299,0;

Duplicates DB03683

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03683.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03683.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03683.sdf

Formula	C₈H₁₅NO₄
MW	189.21
InChIKey	LFMOJNDZFCHHPV-WXRBYKJCNA-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	1
ONatoms	5
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-0.1
logP	1.2168
PSA	77.84
MR	46.5563
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-160.7244
PM7_Total_Energy_ev	-2552.12841
PM7_Electronic_Energy_ev	-14355.26061
PM7_Dipole_Debye	4.30495
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.829
PM7_LUMO_Energy_ev	0.113
PM7_COSMO_Area_square_ang	222.94
PM7_COSMO_Volue_cubic_ang	238.73
PM7_Electron_Affinity_ev	-0.113
PM7_Ionization_Energy_ev	9.829
PM7_Energy_Gap_ev	9.942
PM7_Global_Hardness_ev	4.971
PM7_Global_Softness_ev	0.20116676725005028
PM7_Chemical_Potential_ev	-4.858
PM7_Electronigativity_ev	4.858
PM7_Back_Donation_Energy_ev	-1.24275
PM7_Electrophilicity_ev	2.3737843492255077
OPENEYE_Name	(2~{R})-2-[[formyl(hydroxy)amino]methyl]-4-methyl-pentanoic acid
SMILES	C(=O)N(CC(C(=O)O)CC(C)C)O
Canonical_SMILES	O=CN(C[C@H](C(=O)O)CC(C)C)O
InChI	1/C8H15NO4/c1-6(2)3-7(8(11)12)4-9(13)5-10/h5-7,13H,3-4H2,1-2H3,(H,11,12)/f/h11H
InChI_3D	1S/C8H15NO4/c1-6(2)3-7(8(11)12)4-9(13)5-10/h5-7,13H,3-4H2,1-2H3,(H,11,12)/t7-/m1/s1
AuxInfo	1/1/N:3,4,5,6,1,8,7,2,9,10,11,12,13/E:(1,2)(11,12)/F:3,4,5,6,1,8,7,2,9,10,12,11,13/E:(1,2)/rA:28cCCCCCCCCNOOOOHHHHHHHHHHHHHHH/rB:;;;;;s2s5s6;s3s4s5;s1s6;d1;d2;s2;s9;s1;s3;s3;s3;s4;s4;s4;s5;s5;s6;s6;s7;s8;s12;s13;/rC:;-.366,-3.0981,0;2.366,-3.8301,0;2,-5.1962,0;1,-3.4641,0;0,-1.7321,0;.5,-2.5981,0;1.5,-4.3301,0;-.5,-.866,0;1,0,0;-1.2321,-2.5981,0;-.366,-4.0981,0;-1.5,-.866,0;-.25,.433,0;2.116,-3.3971,0;2.616,-4.2631,0;2.799,-3.5801,0;2.433,-4.9462,0;1.567,-5.4462,0;2.25,-5.6292,0;1.433,-3.2141,0;.567,-3.7141,0;-.433,-1.9821,0;.433,-1.4821,0;.933,-2.3481,0;1.067,-4.5801,0;-.799,-4.3481,0;-1.75,-1.299,0;
Duplicates	DB03683
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03683.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03683.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03683.sdf