CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI20604_s0_p0 (7245)

Formula C₇H₁₆N₄O₂

MW 188.23

InChIKey AATIXZODJZMQQA-GXOSLYBDNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 29

Number_Heavy_Atoms 13

Number_Rings 0

Number_Bonds 28

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 6

HB_Donor 4

HB_Acceptor 2

OpenEye_HB_Donors 7

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP -4.37

logP 0.9413

PSA 125.22

MR 49.342

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -74.4481

PM7_Total_Energy_ev -2411.30357

PM7_Electronic_Energy_ev -14293.35016

PM7_Dipole_Debye 4.74225

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.18

PM7_LUMO_Energy_ev 0.554

PM7_COSMO_Area_square_ang 220.21

PM7_COSMO_Volue_cubic_ang 243.63

PM7_Electron_Affinity_ev -0.554

PM7_Ionization_Energy_ev 9.18

PM7_Energy_Gap_ev 9.734

PM7_Global_Hardness_ev 4.867

PM7_Global_Softness_ev 0.20546537908362442

PM7_Chemical_Potential_ev -4.313

PM7_Electronigativity_ev 4.313

PM7_Back_Donation_Energy_ev -1.21675

PM7_Electrophilicity_ev 1.9110303061434148

OPENEYE_Name (2~{S},5~{S})-2-amino-5-guanidino-hexanoic acid

SMILES C(=O)(C(CCC(C)NC(=N)N)N)O

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

InChI 1/C7H16N4O2/c1-4(11-7(9)10)2-3-5(8)6(12)13/h4-5H,2-3,8H2,1H3,(H,12,13)(H4,9,10,11)/f/h9,11-12H,10H2

InChI_3D 1S/C7H16N4O2/c1-4(11-7(9)10)2-3-5(8)6(12)13/h4-5H,2-3,8H2,1H3,(H,12,13)(H4,9,10,11)/t4-,5-/m0/s1

AuxInfo 1/1/N:3,5,4,7,6,1,2,10,8,9,11,12,13/E:(9,10)(12,13)/F:3,5,4,7,6,1,2,10,8,9,11,13,12/rA:29cCCCCCCCNNNNOOHHHHHHHHHHHHHHHH/rB:;;;s4;s1s4;s3s5;w2;s2;s6;s2s7;d1;s1;s3;s3;s3;s4;s4;s5;s5;s6;s7;s8;s9;s9;s10;s10;s11;s13;/rC:;-3.7321,-3.4641,0;-2.5,-4.3301,0;-1,-1.7321,0;-1.5,-2.5981,0;-.5,-.866,0;-2,-3.4641,0;-3.7321,-4.4641,0;-4.5981,-2.9641,0;.366,-1.366,0;-2.866,-2.9641,0;1,0,0;-.5,.866,0;-2.933,-4.0801,0;-2.067,-4.5801,0;-2.75,-4.7631,0;-1.433,-1.4821,0;-.567,-1.9821,0;-1.067,-2.8481,0;-1.933,-2.3481,0;-.933,-.616,0;-1.567,-3.7141,0;-4.1651,-4.7141,0;-5.0311,-3.2141,0;-4.5981,-2.4641,0;.799,-1.116,0;.366,-1.866,0;-2.866,-2.4641,0;-.25,1.299,0;

Duplicates ChEBI20604_s0_p0;ChEBI52504_s0_p0;ChEBI52505_s0_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000020500-0000020749/ChEBI20604_s0_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000020500-0000020749/ChEBI20604_s0_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000020500-0000020749/ChEBI20604_s0_p0.sdf

Formula	C₇H₁₆N₄O₂
MW	188.23
InChIKey	AATIXZODJZMQQA-GXOSLYBDNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	29
Number_Heavy_Atoms	13
Number_Rings	0
Number_Bonds	28
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	6
HB_Donor	4
HB_Acceptor	2
OpenEye_HB_Donors	7
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	-4.37
logP	0.9413
PSA	125.22
MR	49.342
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-74.4481
PM7_Total_Energy_ev	-2411.30357
PM7_Electronic_Energy_ev	-14293.35016
PM7_Dipole_Debye	4.74225
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.18
PM7_LUMO_Energy_ev	0.554
PM7_COSMO_Area_square_ang	220.21
PM7_COSMO_Volue_cubic_ang	243.63
PM7_Electron_Affinity_ev	-0.554
PM7_Ionization_Energy_ev	9.18
PM7_Energy_Gap_ev	9.734
PM7_Global_Hardness_ev	4.867
PM7_Global_Softness_ev	0.20546537908362442
PM7_Chemical_Potential_ev	-4.313
PM7_Electronigativity_ev	4.313
PM7_Back_Donation_Energy_ev	-1.21675
PM7_Electrophilicity_ev	1.9110303061434148
OPENEYE_Name	(2~{S},5~{S})-2-amino-5-guanidino-hexanoic acid
SMILES	C(=O)(C(CCC(C)NC(=N)N)N)O
Canonical_SMILES	C[C@H](NC(=N)N)CC[C@@H](C(=O)O)N
InChI	1/C7H16N4O2/c1-4(11-7(9)10)2-3-5(8)6(12)13/h4-5H,2-3,8H2,1H3,(H,12,13)(H4,9,10,11)/f/h9,11-12H,10H2
InChI_3D	1S/C7H16N4O2/c1-4(11-7(9)10)2-3-5(8)6(12)13/h4-5H,2-3,8H2,1H3,(H,12,13)(H4,9,10,11)/t4-,5-/m0/s1
AuxInfo	1/1/N:3,5,4,7,6,1,2,10,8,9,11,12,13/E:(9,10)(12,13)/F:3,5,4,7,6,1,2,10,8,9,11,13,12/rA:29cCCCCCCCNNNNOOHHHHHHHHHHHHHHHH/rB:;;;s4;s1s4;s3s5;w2;s2;s6;s2s7;d1;s1;s3;s3;s3;s4;s4;s5;s5;s6;s7;s8;s9;s9;s10;s10;s11;s13;/rC:;-3.7321,-3.4641,0;-2.5,-4.3301,0;-1,-1.7321,0;-1.5,-2.5981,0;-.5,-.866,0;-2,-3.4641,0;-3.7321,-4.4641,0;-4.5981,-2.9641,0;.366,-1.366,0;-2.866,-2.9641,0;1,0,0;-.5,.866,0;-2.933,-4.0801,0;-2.067,-4.5801,0;-2.75,-4.7631,0;-1.433,-1.4821,0;-.567,-1.9821,0;-1.067,-2.8481,0;-1.933,-2.3481,0;-.933,-.616,0;-1.567,-3.7141,0;-4.1651,-4.7141,0;-5.0311,-3.2141,0;-4.5981,-2.4641,0;.799,-1.116,0;.366,-1.866,0;-2.866,-2.4641,0;-.25,1.299,0;
Duplicates	ChEBI20604_s0_p0;ChEBI52504_s0_p0;ChEBI52505_s0_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000020500-0000020749/ChEBI20604_s0_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000020500-0000020749/ChEBI20604_s0_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000020500-0000020749/ChEBI20604_s0_p0.sdf