CompChem-Database: compound details

CompChem-Database: details for selected entry

DB03144_s0_p0_t0 (3418)

Formula C₆H₁₄N₄O₃

MW 190.2

InChIKey FQWRAVYMZULPNK-GTWRPBDENA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 27

Number_Heavy_Atoms 13

Number_Rings 0

Number_Bonds 26

Rotat_Bonds 9

Unbranched_Chain 4

Chiral_Centers 1

ONatoms 7

HB_Donor 5

HB_Acceptor 3

OpenEye_HB_Donors 7

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 7

Lipinski_Violations 1

XLogP3 0

XLogP -4.75

logP 0.2635

PSA 131.46

MR 45.3588

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -68.20759

PM7_Total_Energy_ev -2554.85392

PM7_Electronic_Energy_ev -13576.93849

PM7_Dipole_Debye 4.91439

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.803

PM7_LUMO_Energy_ev 0.151

PM7_COSMO_Area_square_ang 226.04

PM7_COSMO_Volue_cubic_ang 228.79

PM7_Electron_Affinity_ev -0.151

PM7_Ionization_Energy_ev 8.803

PM7_Energy_Gap_ev 8.954

PM7_Global_Hardness_ev 4.477

PM7_Global_Softness_ev 0.2233638597274961

PM7_Chemical_Potential_ev -4.326

PM7_Electronigativity_ev 4.326

PM7_Back_Donation_Energy_ev -1.11925

PM7_Electrophilicity_ev 2.0900464596828234

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

SMILES C(=O)(C(CCCNC(=N)NO)N)O

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

InChI 1/C6H14N4O3/c7-4(5(11)12)2-1-3-9-6(8)10-13/h4,13H,1-3,7H2,(H,11,12)(H3,8,9,10)/f/h8-11H

InChI_3D 1S/C6H14N4O3/c7-4(5(11)12)2-1-3-9-6(8)10-13/h4,13H,1-3,7H2,(H,11,12)(H3,8,9,10)/t4-/m0/s1

AuxInfo 1/1/N:3,4,5,6,1,2,8,7,9,10,11,12,13/E:(11,12)/F:3,4,5,6,1,2,8,7,9,10,12,11,13/rA:27cCCCCCCNNNNOOOHHHHHHHHHHHHHH/rB:;;s3;s3;s1s4;w2;s6;s2s5;s2;d1;s1;s10;s3;s3;s4;s4;s5;s5;s6;s7;s8;s8;s9;s10;s12;s13;/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;1,0,0;-.5,.866,0;3.8301,-5.366,0;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;4.2631,-5.616,0;

Duplicates DB03144_s0_p0_t0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03144_s0_p0_t0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03144_s0_p0_t0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03144_s0_p0_t0.sdf

Formula	C₆H₁₄N₄O₃
MW	190.2
InChIKey	FQWRAVYMZULPNK-GTWRPBDENA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	27
Number_Heavy_Atoms	13
Number_Rings	0
Number_Bonds	26
Rotat_Bonds	9
Unbranched_Chain	4
Chiral_Centers	1
ONatoms	7
HB_Donor	5
HB_Acceptor	3
OpenEye_HB_Donors	7
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	7
Lipinski_Violations	1
XLogP3	0
XLogP	-4.75
logP	0.2635
PSA	131.46
MR	45.3588
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-68.20759
PM7_Total_Energy_ev	-2554.85392
PM7_Electronic_Energy_ev	-13576.93849
PM7_Dipole_Debye	4.91439
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.803
PM7_LUMO_Energy_ev	0.151
PM7_COSMO_Area_square_ang	226.04
PM7_COSMO_Volue_cubic_ang	228.79
PM7_Electron_Affinity_ev	-0.151
PM7_Ionization_Energy_ev	8.803
PM7_Energy_Gap_ev	8.954
PM7_Global_Hardness_ev	4.477
PM7_Global_Softness_ev	0.2233638597274961
PM7_Chemical_Potential_ev	-4.326
PM7_Electronigativity_ev	4.326
PM7_Back_Donation_Energy_ev	-1.11925
PM7_Electrophilicity_ev	2.0900464596828234
OPENEYE_Name	(2~{S})-2-amino-5-[(~{N}-hydroxycarbamimidoyl)amino]pentanoic acid
SMILES	C(=O)(C(CCCNC(=N)NO)N)O
Canonical_SMILES	ONC(=N)NCCC[C@@H](C(=O)O)N
InChI	1/C6H14N4O3/c7-4(5(11)12)2-1-3-9-6(8)10-13/h4,13H,1-3,7H2,(H,11,12)(H3,8,9,10)/f/h8-11H
InChI_3D	1S/C6H14N4O3/c7-4(5(11)12)2-1-3-9-6(8)10-13/h4,13H,1-3,7H2,(H,11,12)(H3,8,9,10)/t4-/m0/s1
AuxInfo	1/1/N:3,4,5,6,1,2,8,7,9,10,11,12,13/E:(11,12)/F:3,4,5,6,1,2,8,7,9,10,12,11,13/rA:27cCCCCCCNNNNOOOHHHHHHHHHHHHHH/rB:;;s3;s3;s1s4;w2;s6;s2s5;s2;d1;s1;s10;s3;s3;s4;s4;s5;s5;s6;s7;s8;s8;s9;s10;s12;s13;/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;1,0,0;-.5,.866,0;3.8301,-5.366,0;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;4.2631,-5.616,0;
Duplicates	DB03144_s0_p0_t0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03144_s0_p0_t0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03144_s0_p0_t0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03144_s0_p0_t0.sdf