CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI47815_s0_p0 (13827)

Formula C₆H₁₄N₄O₃

MW 190.2

InChIKey OPCBKDJCJYBGTQ-SJYLAHPNNA-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 2

Chiral_Centers 2

ONatoms 7

HB_Donor 5

HB_Acceptor 3

OpenEye_HB_Donors 8

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 7

Lipinski_Violations 1

XLogP3 0

XLogP -5.92

logP -0.4764

PSA 145.45

MR 45.6968

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -106.01341

PM7_Total_Energy_ev -2556.4589

PM7_Electronic_Energy_ev -13967.2875

PM7_Dipole_Debye 2.72706

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.288

PM7_LUMO_Energy_ev 0.239

PM7_COSMO_Area_square_ang 223.22

PM7_COSMO_Volue_cubic_ang 228.78

PM7_Electron_Affinity_ev -0.239

PM7_Ionization_Energy_ev 9.288

PM7_Energy_Gap_ev 9.527

PM7_Global_Hardness_ev 4.7635

PM7_Global_Softness_ev 0.20992967355935763

PM7_Chemical_Potential_ev -4.5245

PM7_Electronigativity_ev 4.5245

PM7_Back_Donation_Energy_ev -1.190875

PM7_Electrophilicity_ev 2.148745696441692

OPENEYE_Name (2~{S},4~{R})-2-amino-5-guanidino-4-hydroxy-pentanoic acid

SMILES C(=O)(C(CC(CNC(=N)N)O)N)O

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

InChI 1/C6H14N4O3/c7-4(5(12)13)1-3(11)2-10-6(8)9/h3-4,11H,1-2,7H2,(H,12,13)(H4,8,9,10)/f/h8,10,12H,9H2

InChI_3D 1S/C6H14N4O3/c7-4(5(12)13)1-3(11)2-10-6(8)9/h3-4,11H,1-2,7H2,(H,12,13)(H4,8,9,10)/t3-,4+/m1/s1

AuxInfo 1/1/N:3,4,6,5,1,2,9,7,8,10,13,11,12/E:(8,9)(12,13)/F:3,4,6,5,1,2,9,7,8,10,13,12,11/rA:27cCCCCCCNNNNOOOHHHHHHHHHHHHHH/rB:;;;s1s3;s3s4;w2;s2;s5;s2s4;d1;s1;s6;s3;s3;s4;s4;s5;s6;s7;s8;s8;s9;s9;s10;s12;s13;/rC:;-3.5,-4.3301,0;-1,-1.7321,0;-2,-3.4641,0;-.5,-.866,0;-1.5,-2.5981,0;-4,-3.4641,0;-4,-5.1962,0;-1.366,-.366,0;-2.5,-4.3301,0;1,0,0;-.5,.866,0;-2.366,-2.0981,0;-1.433,-1.4821,0;-.567,-1.9821,0;-2.433,-3.2141,0;-1.567,-3.7141,0;-.067,-1.116,0;-1.067,-2.8481,0;-3.75,-3.0311,0;-4.5,-5.1962,0;-3.75,-5.6292,0;-1.366,.134,0;-1.799,-.616,0;-2.25,-4.7631,0;-.25,1.299,0;-2.366,-1.5981,0;

Duplicates ChEBI47815_s0_p0;ChEBI47816_s0_p0;ChEBI47829_s0_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000047750-0000047999/ChEBI47815_s0_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000047750-0000047999/ChEBI47815_s0_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000047750-0000047999/ChEBI47815_s0_p0.sdf

Formula	C₆H₁₄N₄O₃
MW	190.2
InChIKey	OPCBKDJCJYBGTQ-SJYLAHPNNA-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	2
Chiral_Centers	2
ONatoms	7
HB_Donor	5
HB_Acceptor	3
OpenEye_HB_Donors	8
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	7
Lipinski_Violations	1
XLogP3	0
XLogP	-5.92
logP	-0.4764
PSA	145.45
MR	45.6968
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-106.01341
PM7_Total_Energy_ev	-2556.4589
PM7_Electronic_Energy_ev	-13967.2875
PM7_Dipole_Debye	2.72706
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.288
PM7_LUMO_Energy_ev	0.239
PM7_COSMO_Area_square_ang	223.22
PM7_COSMO_Volue_cubic_ang	228.78
PM7_Electron_Affinity_ev	-0.239
PM7_Ionization_Energy_ev	9.288
PM7_Energy_Gap_ev	9.527
PM7_Global_Hardness_ev	4.7635
PM7_Global_Softness_ev	0.20992967355935763
PM7_Chemical_Potential_ev	-4.5245
PM7_Electronigativity_ev	4.5245
PM7_Back_Donation_Energy_ev	-1.190875
PM7_Electrophilicity_ev	2.148745696441692
OPENEYE_Name	(2~{S},4~{R})-2-amino-5-guanidino-4-hydroxy-pentanoic acid
SMILES	C(=O)(C(CC(CNC(=N)N)O)N)O
Canonical_SMILES	O[C@H](C[C@@H](C(=O)O)N)CNC(=N)N
InChI	1/C6H14N4O3/c7-4(5(12)13)1-3(11)2-10-6(8)9/h3-4,11H,1-2,7H2,(H,12,13)(H4,8,9,10)/f/h8,10,12H,9H2
InChI_3D	1S/C6H14N4O3/c7-4(5(12)13)1-3(11)2-10-6(8)9/h3-4,11H,1-2,7H2,(H,12,13)(H4,8,9,10)/t3-,4+/m1/s1
AuxInfo	1/1/N:3,4,6,5,1,2,9,7,8,10,13,11,12/E:(8,9)(12,13)/F:3,4,6,5,1,2,9,7,8,10,13,12,11/rA:27cCCCCCCNNNNOOOHHHHHHHHHHHHHH/rB:;;;s1s3;s3s4;w2;s2;s5;s2s4;d1;s1;s6;s3;s3;s4;s4;s5;s6;s7;s8;s8;s9;s9;s10;s12;s13;/rC:;-3.5,-4.3301,0;-1,-1.7321,0;-2,-3.4641,0;-.5,-.866,0;-1.5,-2.5981,0;-4,-3.4641,0;-4,-5.1962,0;-1.366,-.366,0;-2.5,-4.3301,0;1,0,0;-.5,.866,0;-2.366,-2.0981,0;-1.433,-1.4821,0;-.567,-1.9821,0;-2.433,-3.2141,0;-1.567,-3.7141,0;-.067,-1.116,0;-1.067,-2.8481,0;-3.75,-3.0311,0;-4.5,-5.1962,0;-3.75,-5.6292,0;-1.366,.134,0;-1.799,-.616,0;-2.25,-4.7631,0;-.25,1.299,0;-2.366,-1.5981,0;
Duplicates	ChEBI47815_s0_p0;ChEBI47816_s0_p0;ChEBI47829_s0_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000047750-0000047999/ChEBI47815_s0_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000047750-0000047999/ChEBI47815_s0_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000047750-0000047999/ChEBI47815_s0_p0.sdf