CompChem-Database: compound details

CompChem-Database: details for selected entry

DB03425_p0 (3705)

Formula C₆H₁₀NO₄

MW 160.15

InChIKey KRKRAOXTGDJWNI-YUUCUQLCNA-M

Entry_Date 2023-09-01

Net_Charge -1

Number_Atoms 22

Number_Heavy_Atoms 11

Number_Rings 0

Number_Bonds 21

Rotat_Bonds 6

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 5

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -3.35

logP 0.2094

PSA 100.62

MR 37.207

ABS 0.56

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -225.77796

PM7_Total_Energy_ev -2242.14087

PM7_Electronic_Energy_ev -10884.9425

PM7_Dipole_Debye 8.88225

PM7_Point_Group C1

PM7_HOMO_Energy_ev -4.863

PM7_LUMO_Energy_ev 3.698

PM7_COSMO_Area_square_ang 184.03

PM7_COSMO_Volue_cubic_ang 189.97

PM7_Electron_Affinity_ev -3.698

PM7_Ionization_Energy_ev 4.863

PM7_Energy_Gap_ev 8.561

PM7_Global_Hardness_ev 4.2805

PM7_Global_Softness_ev 0.2336175680411167

PM7_Chemical_Potential_ev -0.5825

PM7_Electronigativity_ev 0.5825

PM7_Back_Donation_Energy_ev -1.070125

PM7_Electrophilicity_ev 0.03963395047307557

OPENEYE_Name (2~{R},4~{S})-4-amino-5-hydroxy-2-methyl-5-oxo-pentanoate

SMILES C(=O)(C(C)CC(C(=O)O)N)[O-]

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

InChI 1/C6H11NO4/c1-3(5(8)9)2-4(7)6(10)11/h3-4H,2,7H2,1H3,(H,8,9)(H,10,11)/p-1/fC6H10NO4/h10H/q-1

InChI_3D 1S/C6H11NO4/c1-3(5(8)9)2-4(7)6(10)11/h3-4H,2,7H2,1H3,(H,8,9)(H,10,11)/t3-,4+/m1/s1

AuxInfo 1/1/N:3,4,5,6,1,2,7,8,9,10,11/E:(8,9)(10,11)/F:3,4,5,6,1,2,7,8,9,11,10/E:(8,9)/rA:21cCCCCCCNO-OOOHHHHHHHHHH/rB:;;;s1s3s4;s2s4;s6;s1;d1;d2;s2;s3;s3;s3;s4;s4;s5;s6;s7;s7;s11;/rC:;.7321,-2.7321,0;-1.366,-.366,0;.366,-1.366,0;-.5,-.866,0;1.2321,-1.866,0;2.0981,-2.366,0;-.5,.866,0;1,0,0;-.2679,-2.7321,0;1.2321,-3.5981,0;-1.116,.067,0;-1.799,-.116,0;-1.616,-.799,0;.616,-.933,0;.116,-1.799,0;-.75,-1.299,0;1.4821,-1.433,0;2.0981,-2.866,0;2.5311,-2.116,0;.9821,-4.0311,0;

Duplicates DB03425_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03425_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03425_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03425_p0.sdf

Formula	C₆H₁₀NO₄
MW	160.15
InChIKey	KRKRAOXTGDJWNI-YUUCUQLCNA-M
Entry_Date	2023-09-01
Net_Charge	-1
Number_Atoms	22
Number_Heavy_Atoms	11
Number_Rings	0
Number_Bonds	21
Rotat_Bonds	6
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	5
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-3.35
logP	0.2094
PSA	100.62
MR	37.207
ABS	0.56
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-225.77796
PM7_Total_Energy_ev	-2242.14087
PM7_Electronic_Energy_ev	-10884.9425
PM7_Dipole_Debye	8.88225
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-4.863
PM7_LUMO_Energy_ev	3.698
PM7_COSMO_Area_square_ang	184.03
PM7_COSMO_Volue_cubic_ang	189.97
PM7_Electron_Affinity_ev	-3.698
PM7_Ionization_Energy_ev	4.863
PM7_Energy_Gap_ev	8.561
PM7_Global_Hardness_ev	4.2805
PM7_Global_Softness_ev	0.2336175680411167
PM7_Chemical_Potential_ev	-0.5825
PM7_Electronigativity_ev	0.5825
PM7_Back_Donation_Energy_ev	-1.070125
PM7_Electrophilicity_ev	0.03963395047307557
OPENEYE_Name	(2~{R},4~{S})-4-amino-5-hydroxy-2-methyl-5-oxo-pentanoate
SMILES	C(=O)(C(C)CC(C(=O)O)N)[O-]
Canonical_SMILES	OC(=O)[C@@H](C[C@@H](C(=O)O)N)C
InChI	1/C6H11NO4/c1-3(5(8)9)2-4(7)6(10)11/h3-4H,2,7H2,1H3,(H,8,9)(H,10,11)/p-1/fC6H10NO4/h10H/q-1
InChI_3D	1S/C6H11NO4/c1-3(5(8)9)2-4(7)6(10)11/h3-4H,2,7H2,1H3,(H,8,9)(H,10,11)/t3-,4+/m1/s1
AuxInfo	1/1/N:3,4,5,6,1,2,7,8,9,10,11/E:(8,9)(10,11)/F:3,4,5,6,1,2,7,8,9,11,10/E:(8,9)/rA:21cCCCCCCNO-OOOHHHHHHHHHH/rB:;;;s1s3s4;s2s4;s6;s1;d1;d2;s2;s3;s3;s3;s4;s4;s5;s6;s7;s7;s11;/rC:;.7321,-2.7321,0;-1.366,-.366,0;.366,-1.366,0;-.5,-.866,0;1.2321,-1.866,0;2.0981,-2.366,0;-.5,.866,0;1,0,0;-.2679,-2.7321,0;1.2321,-3.5981,0;-1.116,.067,0;-1.799,-.116,0;-1.616,-.799,0;.616,-.933,0;.116,-1.799,0;-.75,-1.299,0;1.4821,-1.433,0;2.0981,-2.866,0;2.5311,-2.116,0;.9821,-4.0311,0;
Duplicates	DB03425_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03425_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03425_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03425_p0.sdf