CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI47817_s0_p0 (13829)

Formula C₆H₁₄N₄O₃

MW 190.2

InChIKey KWDSFGYQALRPMG-OMZIZVFRNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 27

Number_Heavy_Atoms 13

Number_Rings 0

Number_Bonds 26

Rotat_Bonds 8

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 7

HB_Donor 4

HB_Acceptor 3

OpenEye_HB_Donors 7

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP -5.27

logP 0.2635

PSA 136.66

MR 45.3588

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -71.23883

PM7_Total_Energy_ev -2554.9583

PM7_Electronic_Energy_ev -14036.62029

PM7_Dipole_Debye 5.26062

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.015

PM7_LUMO_Energy_ev 0.177

PM7_COSMO_Area_square_ang 223.19

PM7_COSMO_Volue_cubic_ang 231.13

PM7_Electron_Affinity_ev -0.177

PM7_Ionization_Energy_ev 9.015

PM7_Energy_Gap_ev 9.192

PM7_Global_Hardness_ev 4.596

PM7_Global_Softness_ev 0.2175805047867711

PM7_Chemical_Potential_ev -4.419

PM7_Electronigativity_ev 4.419

PM7_Back_Donation_Energy_ev -1.149

PM7_Electrophilicity_ev 2.1244082898172323

OPENEYE_Name (2~{S})-2-amino-5-[carbamimidoyl(hydroxy)amino]pentanoic acid

SMILES C(=O)(C(CCCN(C(=N)N)O)N)O

Canonical_SMILES OC(=O)[C@H](CCCN(C(=N)N)O)N

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

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

AuxInfo 1/1/N:3,4,5,6,1,2,9,7,8,10,11,12,13/E:(8,9)(11,12)/F:3,4,5,6,1,2,9,7,8,10,12,11,13/rA:27cCCCCCCNNNNOOOHHHHHHHHHHHHHH/rB:;;s3;s3;s1s4;w2;s2;s6;s2s5;d1;s1;s10;s3;s3;s4;s4;s5;s5;s6;s7;s8;s8;s9;s9;s12;s13;/rC:;-3.5,-4.3301,0;-1.5,-2.5981,0;-1,-1.7321,0;-2,-3.4641,0;-.5,-.866,0;-4,-5.1962,0;-4,-3.4641,0;.366,-1.366,0;-2.5,-4.3301,0;1,0,0;-.5,.866,0;-2,-5.1962,0;-1.067,-2.8481,0;-1.933,-2.3481,0;-1.433,-1.4821,0;-.567,-1.9821,0;-1.567,-3.7141,0;-2.433,-3.2141,0;-.933,-.616,0;-3.75,-5.6292,0;-4.5,-3.4641,0;-3.75,-3.0311,0;.799,-1.116,0;.366,-1.866,0;-.25,1.299,0;-1.5,-5.1962,0;

Duplicates ChEBI47817_s0_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000047750-0000047999/ChEBI47817_s0_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000047750-0000047999/ChEBI47817_s0_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000047750-0000047999/ChEBI47817_s0_p0.sdf

Formula	C₆H₁₄N₄O₃
MW	190.2
InChIKey	KWDSFGYQALRPMG-OMZIZVFRNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	27
Number_Heavy_Atoms	13
Number_Rings	0
Number_Bonds	26
Rotat_Bonds	8
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	7
HB_Donor	4
HB_Acceptor	3
OpenEye_HB_Donors	7
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	-5.27
logP	0.2635
PSA	136.66
MR	45.3588
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-71.23883
PM7_Total_Energy_ev	-2554.9583
PM7_Electronic_Energy_ev	-14036.62029
PM7_Dipole_Debye	5.26062
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.015
PM7_LUMO_Energy_ev	0.177
PM7_COSMO_Area_square_ang	223.19
PM7_COSMO_Volue_cubic_ang	231.13
PM7_Electron_Affinity_ev	-0.177
PM7_Ionization_Energy_ev	9.015
PM7_Energy_Gap_ev	9.192
PM7_Global_Hardness_ev	4.596
PM7_Global_Softness_ev	0.2175805047867711
PM7_Chemical_Potential_ev	-4.419
PM7_Electronigativity_ev	4.419
PM7_Back_Donation_Energy_ev	-1.149
PM7_Electrophilicity_ev	2.1244082898172323
OPENEYE_Name	(2~{S})-2-amino-5-[carbamimidoyl(hydroxy)amino]pentanoic acid
SMILES	C(=O)(C(CCCN(C(=N)N)O)N)O
Canonical_SMILES	OC(=O)[C@H](CCCN(C(=N)N)O)N
InChI	1/C6H14N4O3/c7-4(5(11)12)2-1-3-10(13)6(8)9/h4,13H,1-3,7H2,(H3,8,9)(H,11,12)/f/h8,11H,9H2
InChI_3D	1S/C6H14N4O3/c7-4(5(11)12)2-1-3-10(13)6(8)9/h4,13H,1-3,7H2,(H3,8,9)(H,11,12)/t4-/m0/s1
AuxInfo	1/1/N:3,4,5,6,1,2,9,7,8,10,11,12,13/E:(8,9)(11,12)/F:3,4,5,6,1,2,9,7,8,10,12,11,13/rA:27cCCCCCCNNNNOOOHHHHHHHHHHHHHH/rB:;;s3;s3;s1s4;w2;s2;s6;s2s5;d1;s1;s10;s3;s3;s4;s4;s5;s5;s6;s7;s8;s8;s9;s9;s12;s13;/rC:;-3.5,-4.3301,0;-1.5,-2.5981,0;-1,-1.7321,0;-2,-3.4641,0;-.5,-.866,0;-4,-5.1962,0;-4,-3.4641,0;.366,-1.366,0;-2.5,-4.3301,0;1,0,0;-.5,.866,0;-2,-5.1962,0;-1.067,-2.8481,0;-1.933,-2.3481,0;-1.433,-1.4821,0;-.567,-1.9821,0;-1.567,-3.7141,0;-2.433,-3.2141,0;-.933,-.616,0;-3.75,-5.6292,0;-4.5,-3.4641,0;-3.75,-3.0311,0;.799,-1.116,0;.366,-1.866,0;-.25,1.299,0;-1.5,-5.1962,0;
Duplicates	ChEBI47817_s0_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000047750-0000047999/ChEBI47817_s0_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000047750-0000047999/ChEBI47817_s0_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000047750-0000047999/ChEBI47817_s0_p0.sdf