CompChem-Database: compound details

CompChem-Database: details for selected entry

DB15990_p7 (12708)

Formula C₇H₁₃N₃O₄

MW 203.2

InChIKey PNMUAGGSDZXTHX-AAUOMKMSNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 28

Number_Heavy_Atoms 14

Number_Rings 0

Number_Bonds 27

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 7

HB_Donor 4

HB_Acceptor 4

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP -4.91

logP -1.8456

PSA 137.13

MR 47.409

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -136.5821

PM7_Total_Energy_ev -2774.43021

PM7_Electronic_Energy_ev -15470.42575

PM7_Dipole_Debye 24.14636

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.679

PM7_LUMO_Energy_ev -1.702

PM7_COSMO_Area_square_ang 223.93

PM7_COSMO_Volue_cubic_ang 232.48

PM7_Electron_Affinity_ev 1.702

PM7_Ionization_Energy_ev 8.679

PM7_Energy_Gap_ev 6.977

PM7_Global_Hardness_ev 3.4885

PM7_Global_Softness_ev 0.28665615594094884

PM7_Chemical_Potential_ev -5.1905

PM7_Electronigativity_ev 5.1905

PM7_Back_Donation_Energy_ev -0.872125

PM7_Electrophilicity_ev 3.8614433495771823

OPENEYE_Name (2~{S})-5-amino-2-[(2-azaniumylacetyl)amino]-5-oxo-pentanoate

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

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

InChI 1/C7H13N3O4/c8-3-6(12)10-4(7(13)14)1-2-5(9)11/h4H,1-3,8H2,(H2,9,11)(H,10,12)(H,13,14)/f/h8,10H,9H2

InChI_3D 1S/C7H13N3O4/c8-3-6(12)10-4(7(13)14)1-2-5(9)11/h4H,1-3,8H2,(H2,9,11)(H,10,12)(H,13,14)/p+1/t4-/m0/s1

AuxInfo 1/1/N:6,4,5,7,1,2,3,9,8,10,11,12,13,14/E:(13,14)/F:m/E:m/rA:27cCCCCCCCNN+NOOOO-HHHHHHHHHHHHH/rB:;;s1;s2;s4;s3s6;s1;s5;s2s7;d1;d2;d3;s3;s4;s4;s5;s5;s6;s6;s7;s8;s8;s9;s9;s10;s9;/rC:;-1.5,-4.3301,0;-2.366,-2.0981,0;-.5,-.866,0;-2,-5.1962,0;-1,-1.7321,0;-1.5,-2.5981,0;-.5,.866,0;-2.5,-6.0622,0;-2,-3.4641,0;1,0,0;-.5,-4.3301,0;-2.366,-1.0981,0;-3.2321,-2.5981,0;-.067,-1.116,0;-.933,-.616,0;-2.433,-4.9462,0;-1.567,-5.4462,0;-.567,-1.9821,0;-1.433,-1.4821,0;-1.067,-2.8481,0;-.25,1.299,0;-1,.866,0;-2.933,-5.8122,0;-2.067,-6.3122,0;-2.5,-3.4641,0;-2.75,-6.4952,0;

Duplicates DB15990_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/DB15990_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/DB15990_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/DB15990_p7.sdf

Formula	C₇H₁₃N₃O₄
MW	203.2
InChIKey	PNMUAGGSDZXTHX-AAUOMKMSNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	28
Number_Heavy_Atoms	14
Number_Rings	0
Number_Bonds	27
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	7
HB_Donor	4
HB_Acceptor	4
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	-4.91
logP	-1.8456
PSA	137.13
MR	47.409
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-136.5821
PM7_Total_Energy_ev	-2774.43021
PM7_Electronic_Energy_ev	-15470.42575
PM7_Dipole_Debye	24.14636
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.679
PM7_LUMO_Energy_ev	-1.702
PM7_COSMO_Area_square_ang	223.93
PM7_COSMO_Volue_cubic_ang	232.48
PM7_Electron_Affinity_ev	1.702
PM7_Ionization_Energy_ev	8.679
PM7_Energy_Gap_ev	6.977
PM7_Global_Hardness_ev	3.4885
PM7_Global_Softness_ev	0.28665615594094884
PM7_Chemical_Potential_ev	-5.1905
PM7_Electronigativity_ev	5.1905
PM7_Back_Donation_Energy_ev	-0.872125
PM7_Electrophilicity_ev	3.8614433495771823
OPENEYE_Name	(2~{S})-5-amino-2-[(2-azaniumylacetyl)amino]-5-oxo-pentanoate
SMILES	C(=O)(CCC(C(=O)[O-])NC(=O)C[NH3+])N
Canonical_SMILES	NC(=O)CC[C@@H](C(=O)O)NC(=O)C[NH3+]
InChI	1/C7H13N3O4/c8-3-6(12)10-4(7(13)14)1-2-5(9)11/h4H,1-3,8H2,(H2,9,11)(H,10,12)(H,13,14)/f/h8,10H,9H2
InChI_3D	1S/C7H13N3O4/c8-3-6(12)10-4(7(13)14)1-2-5(9)11/h4H,1-3,8H2,(H2,9,11)(H,10,12)(H,13,14)/p+1/t4-/m0/s1
AuxInfo	1/1/N:6,4,5,7,1,2,3,9,8,10,11,12,13,14/E:(13,14)/F:m/E:m/rA:27cCCCCCCCNN+NOOOO-HHHHHHHHHHHHH/rB:;;s1;s2;s4;s3s6;s1;s5;s2s7;d1;d2;d3;s3;s4;s4;s5;s5;s6;s6;s7;s8;s8;s9;s9;s10;s9;/rC:;-1.5,-4.3301,0;-2.366,-2.0981,0;-.5,-.866,0;-2,-5.1962,0;-1,-1.7321,0;-1.5,-2.5981,0;-.5,.866,0;-2.5,-6.0622,0;-2,-3.4641,0;1,0,0;-.5,-4.3301,0;-2.366,-1.0981,0;-3.2321,-2.5981,0;-.067,-1.116,0;-.933,-.616,0;-2.433,-4.9462,0;-1.567,-5.4462,0;-.567,-1.9821,0;-1.433,-1.4821,0;-1.067,-2.8481,0;-.25,1.299,0;-1,.866,0;-2.933,-5.8122,0;-2.067,-6.3122,0;-2.5,-3.4641,0;-2.75,-6.4952,0;
Duplicates	DB15990_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/DB15990_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/DB15990_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/DB15990_p7.sdf