CompChem-Database: compound details

CompChem-Database: details for selected entry

DB03473_p7 (3754)

Formula C₆H₁₂N₂O₃

MW 160.17

InChIKey ONXPDKGXOOORHB-ZKXRSSAFNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 24

Number_Heavy_Atoms 11

Number_Rings 0

Number_Bonds 23

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 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -3.49

logP -1.4014

PSA 94.04

MR 39.6946

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -117.49918

PM7_Total_Energy_ev -2157.19491

PM7_Electronic_Energy_ev -10678.3556

PM7_Dipole_Debye 7.34623

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.501

PM7_LUMO_Energy_ev 0.465

PM7_COSMO_Area_square_ang 196.59

PM7_COSMO_Volue_cubic_ang 192.65

PM7_Electron_Affinity_ev -0.465

PM7_Ionization_Energy_ev 9.501

PM7_Energy_Gap_ev 9.966

PM7_Global_Hardness_ev 4.983

PM7_Global_Softness_ev 0.2006823198876179

PM7_Chemical_Potential_ev -4.518

PM7_Electronigativity_ev 4.518

PM7_Back_Donation_Energy_ev -1.24575

PM7_Electrophilicity_ev 2.04819626730885

OPENEYE_Name (2~{S})-2-azaniumyl-5-(methylamino)-5-oxo-pentanoate

SMILES C(=O)(CCC(C(=O)[O-])[NH3+])NC

Canonical_SMILES CNC(=O)CC[C@@H](C(=O)O)[NH3+]

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/h7-8H

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)/p+1/t4-/m0/s1

AuxInfo 1/1/N:3,5,4,6,1,2,7,8,9,10,11/E:(10,11)/F:m/E:m/rA:23cCCCCCCN+NOOO-HHHHHHHHHHHH/rB:;;s1;s4;s2s5;s6;s1s3;d1;d2;s2;s3;s3;s3;s4;s4;s5;s5;s6;s7;s7;s8;s7;/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;.2321,-2.5981,0;-.634,-4.0981,0;-.433,1.9821,0;.433,1.4821,0;.25,2.1651,0;-.933,-.616,0;-.067,-1.116,0;-1.433,-1.4821,0;-.567,-1.9821,0;-1.933,-2.3481,0;-2.433,-3.2141,0;-1.567,-3.7141,0;-1,.866,0;-2.25,-3.8971,0;

Duplicates DB03473_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03473_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03473_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03473_p7.sdf

Formula	C₆H₁₂N₂O₃
MW	160.17
InChIKey	ONXPDKGXOOORHB-ZKXRSSAFNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	24
Number_Heavy_Atoms	11
Number_Rings	0
Number_Bonds	23
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	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-3.49
logP	-1.4014
PSA	94.04
MR	39.6946
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-117.49918
PM7_Total_Energy_ev	-2157.19491
PM7_Electronic_Energy_ev	-10678.3556
PM7_Dipole_Debye	7.34623
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.501
PM7_LUMO_Energy_ev	0.465
PM7_COSMO_Area_square_ang	196.59
PM7_COSMO_Volue_cubic_ang	192.65
PM7_Electron_Affinity_ev	-0.465
PM7_Ionization_Energy_ev	9.501
PM7_Energy_Gap_ev	9.966
PM7_Global_Hardness_ev	4.983
PM7_Global_Softness_ev	0.2006823198876179
PM7_Chemical_Potential_ev	-4.518
PM7_Electronigativity_ev	4.518
PM7_Back_Donation_Energy_ev	-1.24575
PM7_Electrophilicity_ev	2.04819626730885
OPENEYE_Name	(2~{S})-2-azaniumyl-5-(methylamino)-5-oxo-pentanoate
SMILES	C(=O)(CCC(C(=O)[O-])[NH3+])NC
Canonical_SMILES	CNC(=O)CC[C@@H](C(=O)O)[NH3+]
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/h7-8H
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)/p+1/t4-/m0/s1
AuxInfo	1/1/N:3,5,4,6,1,2,7,8,9,10,11/E:(10,11)/F:m/E:m/rA:23cCCCCCCN+NOOO-HHHHHHHHHHHH/rB:;;s1;s4;s2s5;s6;s1s3;d1;d2;s2;s3;s3;s3;s4;s4;s5;s5;s6;s7;s7;s8;s7;/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;.2321,-2.5981,0;-.634,-4.0981,0;-.433,1.9821,0;.433,1.4821,0;.25,2.1651,0;-.933,-.616,0;-.067,-1.116,0;-1.433,-1.4821,0;-.567,-1.9821,0;-1.933,-2.3481,0;-2.433,-3.2141,0;-1.567,-3.7141,0;-1,.866,0;-2.25,-3.8971,0;
Duplicates	DB03473_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03473_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03473_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03473_p7.sdf