CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI192075_p0 (105763)

Formula C₆H₁₄N₄O₂

MW 174.2

InChIKey ODKSFYDXXFIFQN-ZOGJMAJENA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 26

Number_Heavy_Atoms 12

Number_Rings 0

Number_Bonds 25

Rotat_Bonds 6

Unbranched_Chain 4

Chiral_Centers 1

ONatoms 6

HB_Donor 4

HB_Acceptor 2

OpenEye_HB_Donors 7

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP -5.58

logP 0.5528

PSA 127.72

MR 44.535

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -65.80907

PM7_Total_Energy_ev -2261.26487

PM7_Electronic_Energy_ev -12060.99837

PM7_Dipole_Debye 5.02025

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.79

PM7_LUMO_Energy_ev 0.897

PM7_COSMO_Area_square_ang 213.51

PM7_COSMO_Volue_cubic_ang 215.04

PM7_Electron_Affinity_ev -0.897

PM7_Ionization_Energy_ev 8.79

PM7_Energy_Gap_ev 9.687

PM7_Global_Hardness_ev 4.8435

PM7_Global_Softness_ev 0.20646226902033654

PM7_Chemical_Potential_ev -3.9465

PM7_Electronigativity_ev 3.9465

PM7_Back_Donation_Energy_ev -1.210875

PM7_Electrophilicity_ev 1.607810699907092

OPENEYE_Name (2~{R})-2-amino-5-guanidino-pentanoic acid

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

Canonical_SMILES OC(=O)[C@@H](CCCN=C(N)N)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)/f/h11H,8-9H2

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-/m1/s1

AuxInfo 1/1/N:3,4,5,6,1,2,10,8,9,7,11,12/E:(8,9)(11,12)/F:3,4,5,6,1,2,10,8,9,7,12,11/E:(8,9)/rA:26cCCCCCCNNNNOOHHHHHHHHHHHHHH/rB:;;s3;s3;s1s4;d2s5;s2;s2;s6;d1;s1;s3;s3;s4;s4;s5;s5;s6;s8;s8;s9;s9;s10;s10;s12;/rC:;3.8301,-2.366,0;1.2321,-1.866,0;.366,-1.366,0;2.0981,-2.366,0;-.5,-.866,0;2.9641,-2.866,0;4.6962,-2.866,0;3.8301,-1.366,0;-1.366,-.366,0;1,0,0;-.5,.866,0;.9821,-2.299,0;1.4821,-1.433,0;.616,-.933,0;.116,-1.799,0;1.8481,-2.799,0;2.3481,-1.933,0;-.75,-1.299,0;4.6962,-3.366,0;5.1292,-2.616,0;4.2631,-1.116,0;3.3971,-1.116,0;-1.366,.134,0;-1.799,-.616,0;-.25,1.299,0;

Duplicates ChEBI192075_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192000-0000192249/ChEBI192075_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192000-0000192249/ChEBI192075_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192000-0000192249/ChEBI192075_p0.sdf

Formula	C₆H₁₄N₄O₂
MW	174.2
InChIKey	ODKSFYDXXFIFQN-ZOGJMAJENA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	26
Number_Heavy_Atoms	12
Number_Rings	0
Number_Bonds	25
Rotat_Bonds	6
Unbranched_Chain	4
Chiral_Centers	1
ONatoms	6
HB_Donor	4
HB_Acceptor	2
OpenEye_HB_Donors	7
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	-5.58
logP	0.5528
PSA	127.72
MR	44.535
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-65.80907
PM7_Total_Energy_ev	-2261.26487
PM7_Electronic_Energy_ev	-12060.99837
PM7_Dipole_Debye	5.02025
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.79
PM7_LUMO_Energy_ev	0.897
PM7_COSMO_Area_square_ang	213.51
PM7_COSMO_Volue_cubic_ang	215.04
PM7_Electron_Affinity_ev	-0.897
PM7_Ionization_Energy_ev	8.79
PM7_Energy_Gap_ev	9.687
PM7_Global_Hardness_ev	4.8435
PM7_Global_Softness_ev	0.20646226902033654
PM7_Chemical_Potential_ev	-3.9465
PM7_Electronigativity_ev	3.9465
PM7_Back_Donation_Energy_ev	-1.210875
PM7_Electrophilicity_ev	1.607810699907092
OPENEYE_Name	(2~{R})-2-amino-5-guanidino-pentanoic acid
SMILES	C(=O)(C(CCCN=C(N)N)N)O
Canonical_SMILES	OC(=O)[C@@H](CCCN=C(N)N)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)/f/h11H,8-9H2
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-/m1/s1
AuxInfo	1/1/N:3,4,5,6,1,2,10,8,9,7,11,12/E:(8,9)(11,12)/F:3,4,5,6,1,2,10,8,9,7,12,11/E:(8,9)/rA:26cCCCCCCNNNNOOHHHHHHHHHHHHHH/rB:;;s3;s3;s1s4;d2s5;s2;s2;s6;d1;s1;s3;s3;s4;s4;s5;s5;s6;s8;s8;s9;s9;s10;s10;s12;/rC:;3.8301,-2.366,0;1.2321,-1.866,0;.366,-1.366,0;2.0981,-2.366,0;-.5,-.866,0;2.9641,-2.866,0;4.6962,-2.866,0;3.8301,-1.366,0;-1.366,-.366,0;1,0,0;-.5,.866,0;.9821,-2.299,0;1.4821,-1.433,0;.616,-.933,0;.116,-1.799,0;1.8481,-2.799,0;2.3481,-1.933,0;-.75,-1.299,0;4.6962,-3.366,0;5.1292,-2.616,0;4.2631,-1.116,0;3.3971,-1.116,0;-1.366,.134,0;-1.799,-.616,0;-.25,1.299,0;
Duplicates	ChEBI192075_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192000-0000192249/ChEBI192075_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192000-0000192249/ChEBI192075_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192000-0000192249/ChEBI192075_p0.sdf