CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI35079_s0_p0 (11471)

Formula C₆H₁₃N₃O₂

MW 159.19

InChIKey UKUBCVAQGIZRHL-PZMGLNSINA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 24

Number_Heavy_Atoms 11

Number_Rings 0

Number_Bonds 23

Rotat_Bonds 7

Unbranched_Chain 5

Chiral_Centers 0

ONatoms 5

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -1.63

logP 0.9153

PSA 99.2

MR 41.8276

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -75.48123

PM7_Total_Energy_ev -2061.82557

PM7_Electronic_Energy_ev -10109.64541

PM7_Dipole_Debye 4.07828

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.004

PM7_LUMO_Energy_ev 0.545

PM7_COSMO_Area_square_ang 206.7

PM7_COSMO_Volue_cubic_ang 200.88

PM7_Electron_Affinity_ev -0.545

PM7_Ionization_Energy_ev 9.004

PM7_Energy_Gap_ev 9.549

PM7_Global_Hardness_ev 4.7745

PM7_Global_Softness_ev 0.2094460152895591

PM7_Chemical_Potential_ev -4.2295

PM7_Electronigativity_ev 4.2295

PM7_Back_Donation_Energy_ev -1.193625

PM7_Electrophilicity_ev 1.8733553513456906

OPENEYE_Name 5-guanidinopentanoic acid

SMILES C(=O)(CCCCNC(=N)N)O

Canonical_SMILES NC(=N)NCCCCC(=O)O

InChI 1/C6H13N3O2/c7-6(8)9-4-2-1-3-5(10)11/h1-4H2,(H,10,11)(H4,7,8,9)/f/h7,9-10H,8H2

InChI_3D 1S/C6H13N3O2/c7-6(8)9-4-2-1-3-5(10)11/h1-4H2,(H,10,11)(H4,7,8,9)

AuxInfo 1/1/N:4,5,3,6,1,2,7,8,9,10,11/E:(7,8)(10,11)/F:4,5,3,6,1,2,7,8,9,11,10/rA:24nCCCCCCNNNOOHHHHHHHHHHHHH/rB:;s1;s3;s4;s5;w2;s2;s2s6;d1;s1;s3;s3;s4;s4;s5;s5;s6;s6;s7;s8;s8;s9;s11;/rC:;-3.5,-4.3301,0;-.5,-.866,0;-1,-1.7321,0;-1.5,-2.5981,0;-2,-3.4641,0;-4,-3.4641,0;-4,-5.1962,0;-2.5,-4.3301,0;1,0,0;-.5,.866,0;-.933,-.616,0;-.067,-1.116,0;-1.433,-1.4821,0;-.567,-1.9821,0;-1.933,-2.3481,0;-1.067,-2.8481,0;-2.433,-3.2141,0;-1.567,-3.7141,0;-3.75,-3.0311,0;-4.5,-5.1962,0;-3.75,-5.6292,0;-2.25,-4.7631,0;-.25,1.299,0;

Duplicates ChEBI35079_s0_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035000-0000035249/ChEBI35079_s0_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035000-0000035249/ChEBI35079_s0_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035000-0000035249/ChEBI35079_s0_p0.sdf

Formula	C₆H₁₃N₃O₂
MW	159.19
InChIKey	UKUBCVAQGIZRHL-PZMGLNSINA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	24
Number_Heavy_Atoms	11
Number_Rings	0
Number_Bonds	23
Rotat_Bonds	7
Unbranched_Chain	5
Chiral_Centers	0
ONatoms	5
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-1.63
logP	0.9153
PSA	99.2
MR	41.8276
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-75.48123
PM7_Total_Energy_ev	-2061.82557
PM7_Electronic_Energy_ev	-10109.64541
PM7_Dipole_Debye	4.07828
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.004
PM7_LUMO_Energy_ev	0.545
PM7_COSMO_Area_square_ang	206.7
PM7_COSMO_Volue_cubic_ang	200.88
PM7_Electron_Affinity_ev	-0.545
PM7_Ionization_Energy_ev	9.004
PM7_Energy_Gap_ev	9.549
PM7_Global_Hardness_ev	4.7745
PM7_Global_Softness_ev	0.2094460152895591
PM7_Chemical_Potential_ev	-4.2295
PM7_Electronigativity_ev	4.2295
PM7_Back_Donation_Energy_ev	-1.193625
PM7_Electrophilicity_ev	1.8733553513456906
OPENEYE_Name	5-guanidinopentanoic acid
SMILES	C(=O)(CCCCNC(=N)N)O
Canonical_SMILES	NC(=N)NCCCCC(=O)O
InChI	1/C6H13N3O2/c7-6(8)9-4-2-1-3-5(10)11/h1-4H2,(H,10,11)(H4,7,8,9)/f/h7,9-10H,8H2
InChI_3D	1S/C6H13N3O2/c7-6(8)9-4-2-1-3-5(10)11/h1-4H2,(H,10,11)(H4,7,8,9)
AuxInfo	1/1/N:4,5,3,6,1,2,7,8,9,10,11/E:(7,8)(10,11)/F:4,5,3,6,1,2,7,8,9,11,10/rA:24nCCCCCCNNNOOHHHHHHHHHHHHH/rB:;s1;s3;s4;s5;w2;s2;s2s6;d1;s1;s3;s3;s4;s4;s5;s5;s6;s6;s7;s8;s8;s9;s11;/rC:;-3.5,-4.3301,0;-.5,-.866,0;-1,-1.7321,0;-1.5,-2.5981,0;-2,-3.4641,0;-4,-3.4641,0;-4,-5.1962,0;-2.5,-4.3301,0;1,0,0;-.5,.866,0;-.933,-.616,0;-.067,-1.116,0;-1.433,-1.4821,0;-.567,-1.9821,0;-1.933,-2.3481,0;-1.067,-2.8481,0;-2.433,-3.2141,0;-1.567,-3.7141,0;-3.75,-3.0311,0;-4.5,-5.1962,0;-3.75,-5.6292,0;-2.25,-4.7631,0;-.25,1.299,0;
Duplicates	ChEBI35079_s0_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035000-0000035249/ChEBI35079_s0_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035000-0000035249/ChEBI35079_s0_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035000-0000035249/ChEBI35079_s0_p0.sdf