CompChem-Database: compound details

CompChem-Database: details for selected entry

DB04223_s0_p0_t0 (4531)

Formula C₆H₁₃N₅O₄

MW 219.2

InChIKey MRAUNPAHJZDYCK-XYQKNBFHNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 29

Number_Heavy_Atoms 15

Number_Rings 0

Number_Bonds 28

Rotat_Bonds 8

Unbranched_Chain 4

Chiral_Centers 1

ONatoms 9

HB_Donor 4

HB_Acceptor 4

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP -5.09

logP 0.4806

PSA 160.89

MR 51.1538

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -52.49622

PM7_Total_Energy_ev -3020.95015

PM7_Electronic_Energy_ev -16476.05391

PM7_Dipole_Debye 7.46025

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.882

PM7_LUMO_Energy_ev -0.558

PM7_COSMO_Area_square_ang 246.28

PM7_COSMO_Volue_cubic_ang 250.83

PM7_Electron_Affinity_ev 0.558

PM7_Ionization_Energy_ev 9.882

PM7_Energy_Gap_ev 9.324

PM7_Global_Hardness_ev 4.662

PM7_Global_Softness_ev 0.2145002145002145

PM7_Chemical_Potential_ev -5.22

PM7_Electronigativity_ev 5.22

PM7_Back_Donation_Energy_ev -1.1655

PM7_Electrophilicity_ev 2.9223938223938224

OPENEYE_Name (2~{S})-2-amino-5-[(~{N}-nitrocarbamimidoyl)amino]pentanoic acid

SMILES C(=O)(C(CCCNC(=N)N[N+](=O)[O-])N)O

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

InChI 1/C6H13N5O4/c7-4(5(12)13)2-1-3-9-6(8)10-11(14)15/h4H,1-3,7H2,(H,12,13)(H3,8,9,10)/f/h8-10,12H

InChI_3D 1S/C6H14N5O4/c7-4(5(12)13)2-1-3-9-6(8)10-11(14)15/h4H,1-3,7H2,(H,12,13)(H,14,15)(H3,8,9,10)/t4-/m0/s1

AuxInfo 1/1/N:3,4,5,6,1,2,8,7,9,10,11,13,15,12,14/E:(12,13)(14,15)/F:3,4,5,6,1,2,8,7,9,10,11,15,13,12,14/E:(14,15)/CRV:11.5/rA:28cCCCCCCNNNNN+O-OOOHHHHHHHHHHHHH/rB:;;s3;s3;s1s4;w2;s6;s2s5;s2;s10;s11;d1;d11;s1;s3;s3;s4;s4;s5;s5;s6;s7;s8;s8;s9;s10;s15;/rC:;2.9641,-3.866,0;1.2321,-1.866,0;.366,-1.366,0;2.0981,-2.366,0;-.5,-.866,0;2.0981,-4.366,0;-1.366,-.366,0;2.9641,-2.866,0;3.8301,-4.366,0;3.8301,-5.366,0;4.6962,-5.866,0;1,0,0;2.9641,-5.866,0;-.5,.866,0;1.4821,-1.433,0;.9821,-2.299,0;.116,-1.799,0;.616,-.933,0;2.3481,-1.933,0;1.8481,-2.799,0;-.75,-1.299,0;2.0981,-4.866,0;-1.799,-.616,0;-1.366,.134,0;3.3971,-2.616,0;4.2631,-4.116,0;-.25,1.299,0;

Duplicates DB04223_s0_p0_t0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04223_s0_p0_t0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04223_s0_p0_t0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04223_s0_p0_t0.sdf

Formula	C₆H₁₃N₅O₄
MW	219.2
InChIKey	MRAUNPAHJZDYCK-XYQKNBFHNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	29
Number_Heavy_Atoms	15
Number_Rings	0
Number_Bonds	28
Rotat_Bonds	8
Unbranched_Chain	4
Chiral_Centers	1
ONatoms	9
HB_Donor	4
HB_Acceptor	4
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	-5.09
logP	0.4806
PSA	160.89
MR	51.1538
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-52.49622
PM7_Total_Energy_ev	-3020.95015
PM7_Electronic_Energy_ev	-16476.05391
PM7_Dipole_Debye	7.46025
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.882
PM7_LUMO_Energy_ev	-0.558
PM7_COSMO_Area_square_ang	246.28
PM7_COSMO_Volue_cubic_ang	250.83
PM7_Electron_Affinity_ev	0.558
PM7_Ionization_Energy_ev	9.882
PM7_Energy_Gap_ev	9.324
PM7_Global_Hardness_ev	4.662
PM7_Global_Softness_ev	0.2145002145002145
PM7_Chemical_Potential_ev	-5.22
PM7_Electronigativity_ev	5.22
PM7_Back_Donation_Energy_ev	-1.1655
PM7_Electrophilicity_ev	2.9223938223938224
OPENEYE_Name	(2~{S})-2-amino-5-[(~{N}-nitrocarbamimidoyl)amino]pentanoic acid
SMILES	C(=O)(C(CCCNC(=N)N[N+](=O)[O-])N)O
Canonical_SMILES	N=C(N[N](=O)O)NCCC[C@@H](C(=O)O)N
InChI	1/C6H13N5O4/c7-4(5(12)13)2-1-3-9-6(8)10-11(14)15/h4H,1-3,7H2,(H,12,13)(H3,8,9,10)/f/h8-10,12H
InChI_3D	1S/C6H14N5O4/c7-4(5(12)13)2-1-3-9-6(8)10-11(14)15/h4H,1-3,7H2,(H,12,13)(H,14,15)(H3,8,9,10)/t4-/m0/s1
AuxInfo	1/1/N:3,4,5,6,1,2,8,7,9,10,11,13,15,12,14/E:(12,13)(14,15)/F:3,4,5,6,1,2,8,7,9,10,11,15,13,12,14/E:(14,15)/CRV:11.5/rA:28cCCCCCCNNNNN+O-OOOHHHHHHHHHHHHH/rB:;;s3;s3;s1s4;w2;s6;s2s5;s2;s10;s11;d1;d11;s1;s3;s3;s4;s4;s5;s5;s6;s7;s8;s8;s9;s10;s15;/rC:;2.9641,-3.866,0;1.2321,-1.866,0;.366,-1.366,0;2.0981,-2.366,0;-.5,-.866,0;2.0981,-4.366,0;-1.366,-.366,0;2.9641,-2.866,0;3.8301,-4.366,0;3.8301,-5.366,0;4.6962,-5.866,0;1,0,0;2.9641,-5.866,0;-.5,.866,0;1.4821,-1.433,0;.9821,-2.299,0;.116,-1.799,0;.616,-.933,0;2.3481,-1.933,0;1.8481,-2.799,0;-.75,-1.299,0;2.0981,-4.866,0;-1.799,-.616,0;-1.366,.134,0;3.3971,-2.616,0;4.2631,-4.116,0;-.25,1.299,0;
Duplicates	DB04223_s0_p0_t0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04223_s0_p0_t0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04223_s0_p0_t0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04223_s0_p0_t0.sdf