CompChem-Database: compound details

CompChem-Database: details for selected entry

DB04296_p0 (4609)

Formula C₆H₁₁NO₃

MW 145.16

InChIKey KSIJECNNZVKMJG-BGGKNDAXNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 21

Number_Heavy_Atoms 10

Number_Rings 0

Number_Bonds 20

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 4

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP -3.63

logP 0.4678

PSA 80.39

MR 35.6352

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -138.77569

PM7_Total_Energy_ev -1958.26885

PM7_Electronic_Energy_ev -9278.30403

PM7_Dipole_Debye 2.14278

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.178

PM7_LUMO_Energy_ev 0.461

PM7_COSMO_Area_square_ang 182.83

PM7_COSMO_Volue_cubic_ang 181.8

PM7_Electron_Affinity_ev -0.461

PM7_Ionization_Energy_ev 10.178

PM7_Energy_Gap_ev 10.639

PM7_Global_Hardness_ev 5.3195

PM7_Global_Softness_ev 0.18798759281887395

PM7_Chemical_Potential_ev -4.8585

PM7_Electronigativity_ev 4.8585

PM7_Back_Donation_Energy_ev -1.329875

PM7_Electrophilicity_ev 2.21872565560673

OPENEYE_Name (2~{S})-2-amino-5-oxo-hexanoic acid

SMILES C(=O)(C)CCC(C(=O)O)N

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

InChI 1/C6H11NO3/c1-4(8)2-3-5(7)6(9)10/h5H,2-3,7H2,1H3,(H,9,10)/f/h9H

InChI_3D 1S/C6H11NO3/c1-4(8)2-3-5(7)6(9)10/h5H,2-3,7H2,1H3,(H,9,10)/t5-/m0/s1

AuxInfo 1/1/N:3,4,5,1,6,2,7,8,9,10/E:(9,10)/F:3,4,5,1,6,2,7,8,10,9/rA:21cCCCCCCNOOOHHHHHHHHHHH/rB:;s1;s1;s4;s2s5;s6;d1;d2;s2;s3;s3;s3;s4;s4;s5;s5;s6;s7;s7;s10;/rC:;-2,3.4641,0;-.5,-.866,0;-.5,.866,0;-1,1.7321,0;-1.5,2.5981,0;-.634,3.0981,0;1,0,0;-1.5,4.3301,0;-3,3.4641,0;-.067,-1.116,0;-.933,-.616,0;-.75,-1.299,0;-.933,.616,0;-.067,1.116,0;-1.433,1.4821,0;-.567,1.9821,0;-1.933,2.3481,0;-.634,3.5981,0;-.201,2.8481,0;-3.25,3.8971,0;

Duplicates DB04296_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04296_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04296_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04296_p0.sdf

Formula	C₆H₁₁NO₃
MW	145.16
InChIKey	KSIJECNNZVKMJG-BGGKNDAXNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	21
Number_Heavy_Atoms	10
Number_Rings	0
Number_Bonds	20
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	4
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	-3.63
logP	0.4678
PSA	80.39
MR	35.6352
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-138.77569
PM7_Total_Energy_ev	-1958.26885
PM7_Electronic_Energy_ev	-9278.30403
PM7_Dipole_Debye	2.14278
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.178
PM7_LUMO_Energy_ev	0.461
PM7_COSMO_Area_square_ang	182.83
PM7_COSMO_Volue_cubic_ang	181.8
PM7_Electron_Affinity_ev	-0.461
PM7_Ionization_Energy_ev	10.178
PM7_Energy_Gap_ev	10.639
PM7_Global_Hardness_ev	5.3195
PM7_Global_Softness_ev	0.18798759281887395
PM7_Chemical_Potential_ev	-4.8585
PM7_Electronigativity_ev	4.8585
PM7_Back_Donation_Energy_ev	-1.329875
PM7_Electrophilicity_ev	2.21872565560673
OPENEYE_Name	(2~{S})-2-amino-5-oxo-hexanoic acid
SMILES	C(=O)(C)CCC(C(=O)O)N
Canonical_SMILES	CC(=O)CC[C@@H](C(=O)O)N
InChI	1/C6H11NO3/c1-4(8)2-3-5(7)6(9)10/h5H,2-3,7H2,1H3,(H,9,10)/f/h9H
InChI_3D	1S/C6H11NO3/c1-4(8)2-3-5(7)6(9)10/h5H,2-3,7H2,1H3,(H,9,10)/t5-/m0/s1
AuxInfo	1/1/N:3,4,5,1,6,2,7,8,9,10/E:(9,10)/F:3,4,5,1,6,2,7,8,10,9/rA:21cCCCCCCNOOOHHHHHHHHHHH/rB:;s1;s1;s4;s2s5;s6;d1;d2;s2;s3;s3;s3;s4;s4;s5;s5;s6;s7;s7;s10;/rC:;-2,3.4641,0;-.5,-.866,0;-.5,.866,0;-1,1.7321,0;-1.5,2.5981,0;-.634,3.0981,0;1,0,0;-1.5,4.3301,0;-3,3.4641,0;-.067,-1.116,0;-.933,-.616,0;-.75,-1.299,0;-.933,.616,0;-.067,1.116,0;-1.433,1.4821,0;-.567,1.9821,0;-1.933,2.3481,0;-.634,3.5981,0;-.201,2.8481,0;-3.25,3.8971,0;
Duplicates	DB04296_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04296_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04296_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04296_p0.sdf