CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI32681_s0_p0 (10378)

Formula C₆H₁₃N₄O₂

MW 173.19

InChIKey ODKSFYDXXFIFQN-UQIHDPQANA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 26

Number_Heavy_Atoms 12

Number_Rings 0

Number_Bonds 25

Rotat_Bonds 7

Unbranched_Chain 4

Chiral_Centers 1

ONatoms 6

HB_Donor 4

HB_Acceptor 2

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP -4.19

logP 0.5528

PSA 125.22

MR 44.535

ABS 0.56

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -103.60152

PM7_Total_Energy_ev -2249.58304

PM7_Electronic_Energy_ev -11650.52678

PM7_Dipole_Debye 10.65582

PM7_Point_Group C1

PM7_HOMO_Energy_ev -4.751

PM7_LUMO_Energy_ev 4.071

PM7_COSMO_Area_square_ang 213.86

PM7_COSMO_Volue_cubic_ang 215.38

PM7_Electron_Affinity_ev -4.071

PM7_Ionization_Energy_ev 4.751

PM7_Energy_Gap_ev 8.822

PM7_Global_Hardness_ev 4.411

PM7_Global_Softness_ev 0.22670596236681026

PM7_Chemical_Potential_ev -0.34

PM7_Electronigativity_ev 0.34

PM7_Back_Donation_Energy_ev -1.10275

PM7_Electrophilicity_ev 0.013103604624801632

OPENEYE_Name (2~{S})-2-amino-5-guanidino-pentanoate

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

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

InChI 1/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)/p-1/fC6H13N4O2/h8,10H,9H2/q-1

InChI_3D 1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)/t4-/m0/s1

AuxInfo 1/1/N:3,4,5,6,1,2,9,7,8,10,11,12/E:(8,9)(11,12)/F:m/E:(11,12)/rA:25cCCCCCCNNNNO-OHHHHHHHHHHHHH/rB:;;s3;s3;s1s4;w2;s2;s6;s2s5;s1;d1;s3;s3;s4;s4;s5;s5;s6;s7;s8;s8;s9;s9;s10;/rC:;-2,-5.1962,0;-1.5,-2.5981,0;-1,-1.7321,0;-2,-3.4641,0;-.5,-.866,0;-1,-5.1962,0;-2.5,-6.0622,0;.366,-1.366,0;-2.5,-4.3301,0;-.5,.866,0;1,0,0;-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;-.75,-4.7631,0;-2.25,-6.4952,0;-3,-6.0622,0;.799,-1.116,0;.366,-1.866,0;-3,-4.3301,0;

Duplicates ChEBI32681_s0_p0;ChEBI32688_s0_p0;ChEBI32695_s0_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032500-0000032749/ChEBI32681_s0_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032500-0000032749/ChEBI32681_s0_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032500-0000032749/ChEBI32681_s0_p0.sdf

Formula	C₆H₁₃N₄O₂
MW	173.19
InChIKey	ODKSFYDXXFIFQN-UQIHDPQANA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	26
Number_Heavy_Atoms	12
Number_Rings	0
Number_Bonds	25
Rotat_Bonds	7
Unbranched_Chain	4
Chiral_Centers	1
ONatoms	6
HB_Donor	4
HB_Acceptor	2
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	-4.19
logP	0.5528
PSA	125.22
MR	44.535
ABS	0.56
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-103.60152
PM7_Total_Energy_ev	-2249.58304
PM7_Electronic_Energy_ev	-11650.52678
PM7_Dipole_Debye	10.65582
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-4.751
PM7_LUMO_Energy_ev	4.071
PM7_COSMO_Area_square_ang	213.86
PM7_COSMO_Volue_cubic_ang	215.38
PM7_Electron_Affinity_ev	-4.071
PM7_Ionization_Energy_ev	4.751
PM7_Energy_Gap_ev	8.822
PM7_Global_Hardness_ev	4.411
PM7_Global_Softness_ev	0.22670596236681026
PM7_Chemical_Potential_ev	-0.34
PM7_Electronigativity_ev	0.34
PM7_Back_Donation_Energy_ev	-1.10275
PM7_Electrophilicity_ev	0.013103604624801632
OPENEYE_Name	(2~{S})-2-amino-5-guanidino-pentanoate
SMILES	C(=O)(C(CCCNC(=N)N)N)[O-]
Canonical_SMILES	NC(=N)NCCC[C@@H](C(=O)O)N
InChI	1/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)/p-1/fC6H13N4O2/h8,10H,9H2/q-1
InChI_3D	1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)/t4-/m0/s1
AuxInfo	1/1/N:3,4,5,6,1,2,9,7,8,10,11,12/E:(8,9)(11,12)/F:m/E:(11,12)/rA:25cCCCCCCNNNNO-OHHHHHHHHHHHHH/rB:;;s3;s3;s1s4;w2;s2;s6;s2s5;s1;d1;s3;s3;s4;s4;s5;s5;s6;s7;s8;s8;s9;s9;s10;/rC:;-2,-5.1962,0;-1.5,-2.5981,0;-1,-1.7321,0;-2,-3.4641,0;-.5,-.866,0;-1,-5.1962,0;-2.5,-6.0622,0;.366,-1.366,0;-2.5,-4.3301,0;-.5,.866,0;1,0,0;-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;-.75,-4.7631,0;-2.25,-6.4952,0;-3,-6.0622,0;.799,-1.116,0;.366,-1.866,0;-3,-4.3301,0;
Duplicates	ChEBI32681_s0_p0;ChEBI32688_s0_p0;ChEBI32695_s0_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032500-0000032749/ChEBI32681_s0_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032500-0000032749/ChEBI32681_s0_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032500-0000032749/ChEBI32681_s0_p0.sdf