CompChem-Database: compound details

CompChem-Database: details for selected entry

DB03473_p0 (3753)

Formula C₆H₁₂N₂O₃

MW 160.17

InChIKey ONXPDKGXOOORHB-PSPNOWEWNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 23

Number_Heavy_Atoms 11

Number_Rings 0

Number_Bonds 22

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 5

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -4.2

logP 0.0157

PSA 92.42

MR 38.4369

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -139.52724

PM7_Total_Energy_ev -2158.1991

PM7_Electronic_Energy_ev -10675.32077

PM7_Dipole_Debye 5.03333

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.834

PM7_LUMO_Energy_ev 0.33

PM7_COSMO_Area_square_ang 197.99

PM7_COSMO_Volue_cubic_ang 196.76

PM7_Electron_Affinity_ev -0.33

PM7_Ionization_Energy_ev 9.834

PM7_Energy_Gap_ev 10.164

PM7_Global_Hardness_ev 5.082

PM7_Global_Softness_ev 0.19677292404565133

PM7_Chemical_Potential_ev -4.752

PM7_Electronigativity_ev 4.752

PM7_Back_Donation_Energy_ev -1.2705

PM7_Electrophilicity_ev 2.2217142857142855

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

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

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

InChI 1/C6H12N2O3/c1-8-5(9)3-2-4(7)6(10)11/h4H,2-3,7H2,1H3,(H,8,9)(H,10,11)/f/h8,10H

InChI_3D 1S/C6H12N2O3/c1-8-5(9)3-2-4(7)6(10)11/h4H,2-3,7H2,1H3,(H,8,9)(H,10,11)/t4-/m0/s1

AuxInfo 1/1/N:3,5,4,6,1,2,7,8,9,10,11/E:(10,11)/F:3,5,4,6,1,2,7,8,9,11,10/rA:23cCCCCCCNNOOOHHHHHHHHHHHH/rB:;;s1;s4;s2s5;s6;s1s3;d1;d2;s2;s3;s3;s3;s4;s4;s5;s5;s6;s7;s7;s8;s11;/rC:;-.634,-3.0981,0;0,1.7321,0;-.5,-.866,0;-1,-1.7321,0;-1.5,-2.5981,0;-2,-3.4641,0;-.5,.866,0;1,0,0;-.634,-4.0981,0;.2321,-2.5981,0;-.433,1.9821,0;.433,1.4821,0;.25,2.1651,0;-.067,-1.116,0;-.933,-.616,0;-.567,-1.9821,0;-1.433,-1.4821,0;-1.933,-2.3481,0;-1.75,-3.8971,0;-2.5,-3.4641,0;-1,.866,0;.6651,-2.8481,0;

Duplicates DB03473_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03473_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03473_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03473_p0.sdf

Formula	C₆H₁₂N₂O₃
MW	160.17
InChIKey	ONXPDKGXOOORHB-PSPNOWEWNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	23
Number_Heavy_Atoms	11
Number_Rings	0
Number_Bonds	22
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	5
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-4.2
logP	0.0157
PSA	92.42
MR	38.4369
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-139.52724
PM7_Total_Energy_ev	-2158.1991
PM7_Electronic_Energy_ev	-10675.32077
PM7_Dipole_Debye	5.03333
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.834
PM7_LUMO_Energy_ev	0.33
PM7_COSMO_Area_square_ang	197.99
PM7_COSMO_Volue_cubic_ang	196.76
PM7_Electron_Affinity_ev	-0.33
PM7_Ionization_Energy_ev	9.834
PM7_Energy_Gap_ev	10.164
PM7_Global_Hardness_ev	5.082
PM7_Global_Softness_ev	0.19677292404565133
PM7_Chemical_Potential_ev	-4.752
PM7_Electronigativity_ev	4.752
PM7_Back_Donation_Energy_ev	-1.2705
PM7_Electrophilicity_ev	2.2217142857142855
OPENEYE_Name	(2~{S})-2-amino-5-(methylamino)-5-oxo-pentanoic acid
SMILES	C(=O)(CCC(C(=O)O)N)NC
Canonical_SMILES	CNC(=O)CC[C@@H](C(=O)O)N
InChI	1/C6H12N2O3/c1-8-5(9)3-2-4(7)6(10)11/h4H,2-3,7H2,1H3,(H,8,9)(H,10,11)/f/h8,10H
InChI_3D	1S/C6H12N2O3/c1-8-5(9)3-2-4(7)6(10)11/h4H,2-3,7H2,1H3,(H,8,9)(H,10,11)/t4-/m0/s1
AuxInfo	1/1/N:3,5,4,6,1,2,7,8,9,10,11/E:(10,11)/F:3,5,4,6,1,2,7,8,9,11,10/rA:23cCCCCCCNNOOOHHHHHHHHHHHH/rB:;;s1;s4;s2s5;s6;s1s3;d1;d2;s2;s3;s3;s3;s4;s4;s5;s5;s6;s7;s7;s8;s11;/rC:;-.634,-3.0981,0;0,1.7321,0;-.5,-.866,0;-1,-1.7321,0;-1.5,-2.5981,0;-2,-3.4641,0;-.5,.866,0;1,0,0;-.634,-4.0981,0;.2321,-2.5981,0;-.433,1.9821,0;.433,1.4821,0;.25,2.1651,0;-.067,-1.116,0;-.933,-.616,0;-.567,-1.9821,0;-1.433,-1.4821,0;-1.933,-2.3481,0;-1.75,-3.8971,0;-2.5,-3.4641,0;-1,.866,0;.6651,-2.8481,0;
Duplicates	DB03473_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03473_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03473_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03473_p0.sdf