CompChem-Database: compound details

CompChem-Database: details for selected entry

DB15990_p0 (12707)

Formula C₇H₁₃N₃O₄

MW 203.2

InChIKey PNMUAGGSDZXTHX-LWTNZQDANA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 27

Number_Heavy_Atoms 14

Number_Rings 0

Number_Bonds 26

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 4

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP -5.62

logP -0.4285

PSA 135.51

MR 46.1513

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -179.84587

PM7_Total_Energy_ev -2776.39789

PM7_Electronic_Energy_ev -15329.25691

PM7_Dipole_Debye 6.08091

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.209

PM7_LUMO_Energy_ev 0.09

PM7_COSMO_Area_square_ang 231.51

PM7_COSMO_Volue_cubic_ang 239.44

PM7_Electron_Affinity_ev -0.09

PM7_Ionization_Energy_ev 10.209

PM7_Energy_Gap_ev 10.299

PM7_Global_Hardness_ev 5.1495

PM7_Global_Softness_ev 0.1941936110301971

PM7_Chemical_Potential_ev -5.0595

PM7_Electronigativity_ev 5.0595

PM7_Back_Donation_Energy_ev -1.287375

PM7_Electrophilicity_ev 2.485536484124672

OPENEYE_Name (2~{S})-5-amino-2-[(2-aminoacetyl)amino]-5-oxo-pentanoic acid

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

Canonical_SMILES NCC(=O)N[C@H](C(=O)O)CCC(=O)N

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/h10,13H,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)/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:6,4,5,7,1,2,3,9,8,10,11,12,14,13/rA:27cCCCCCCCNNNOOOOHHHHHHHHHHHHH/rB:;;s1;s2;s4;s3s6;s1;s5;s2s7;d1;d2;d3;s3;s4;s4;s5;s5;s6;s6;s7;s8;s8;s9;s9;s10;s14;/rC:;-1.866,-2.9641,0;-2.7321,-.7321,0;-.5,-.866,0;-2.366,-3.8301,0;-1,-1.7321,0;-1.866,-1.2321,0;-.5,.866,0;-2.866,-4.6962,0;-2.366,-2.0981,0;1,0,0;-.866,-2.9641,0;-3.5981,-1.2321,0;-2.7321,.2679,0;-.933,-.616,0;-.067,-1.116,0;-2.799,-3.5801,0;-1.933,-4.0801,0;-1.25,-2.1651,0;-.567,-1.9821,0;-1.616,-.799,0;-.25,1.299,0;-1,.866,0;-3.366,-4.6962,0;-2.616,-5.1292,0;-2.866,-2.0981,0;-3.1651,.5179,0;

Duplicates DB15990_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/DB15990_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/DB15990_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/DB15990_p0.sdf

Formula	C₇H₁₃N₃O₄
MW	203.2
InChIKey	PNMUAGGSDZXTHX-LWTNZQDANA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	27
Number_Heavy_Atoms	14
Number_Rings	0
Number_Bonds	26
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	4
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	-5.62
logP	-0.4285
PSA	135.51
MR	46.1513
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-179.84587
PM7_Total_Energy_ev	-2776.39789
PM7_Electronic_Energy_ev	-15329.25691
PM7_Dipole_Debye	6.08091
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.209
PM7_LUMO_Energy_ev	0.09
PM7_COSMO_Area_square_ang	231.51
PM7_COSMO_Volue_cubic_ang	239.44
PM7_Electron_Affinity_ev	-0.09
PM7_Ionization_Energy_ev	10.209
PM7_Energy_Gap_ev	10.299
PM7_Global_Hardness_ev	5.1495
PM7_Global_Softness_ev	0.1941936110301971
PM7_Chemical_Potential_ev	-5.0595
PM7_Electronigativity_ev	5.0595
PM7_Back_Donation_Energy_ev	-1.287375
PM7_Electrophilicity_ev	2.485536484124672
OPENEYE_Name	(2~{S})-5-amino-2-[(2-aminoacetyl)amino]-5-oxo-pentanoic acid
SMILES	C(=O)(CCC(C(=O)O)NC(=O)CN)N
Canonical_SMILES	NCC(=O)N[C@H](C(=O)O)CCC(=O)N
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/h10,13H,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)/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:6,4,5,7,1,2,3,9,8,10,11,12,14,13/rA:27cCCCCCCCNNNOOOOHHHHHHHHHHHHH/rB:;;s1;s2;s4;s3s6;s1;s5;s2s7;d1;d2;d3;s3;s4;s4;s5;s5;s6;s6;s7;s8;s8;s9;s9;s10;s14;/rC:;-1.866,-2.9641,0;-2.7321,-.7321,0;-.5,-.866,0;-2.366,-3.8301,0;-1,-1.7321,0;-1.866,-1.2321,0;-.5,.866,0;-2.866,-4.6962,0;-2.366,-2.0981,0;1,0,0;-.866,-2.9641,0;-3.5981,-1.2321,0;-2.7321,.2679,0;-.933,-.616,0;-.067,-1.116,0;-2.799,-3.5801,0;-1.933,-4.0801,0;-1.25,-2.1651,0;-.567,-1.9821,0;-1.616,-.799,0;-.25,1.299,0;-1,.866,0;-3.366,-4.6962,0;-2.616,-5.1292,0;-2.866,-2.0981,0;-3.1651,.5179,0;
Duplicates	DB15990_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/DB15990_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/DB15990_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/DB15990_p0.sdf