CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL106516_s0_p0_t0 (6881)

Formula C₇H₁₅N₃O₂S

MW 205.27

InChIKey NGVMVBQRKZPFLB-WGAPVGRGNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 28

Number_Heavy_Atoms 13

Number_Rings 0

Number_Bonds 27

Rotat_Bonds 8

Unbranched_Chain 4

Chiral_Centers 1

ONatoms 5

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -2.72

logP 1.2568

PSA 124.5

MR 54.2256

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -70.91873

PM7_Total_Energy_ev -2388.3773

PM7_Electronic_Energy_ev -13126.13038

PM7_Dipole_Debye 2.78568

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.832

PM7_LUMO_Energy_ev -0.355

PM7_COSMO_Area_square_ang 244.35

PM7_COSMO_Volue_cubic_ang 249.77

PM7_Electron_Affinity_ev 0.355

PM7_Ionization_Energy_ev 8.832

PM7_Energy_Gap_ev 8.477

PM7_Global_Hardness_ev 4.2385

PM7_Global_Softness_ev 0.23593252329833667

PM7_Chemical_Potential_ev -4.5935

PM7_Electronigativity_ev 4.5935

PM7_Back_Donation_Energy_ev -1.059625

PM7_Electrophilicity_ev 2.4891166981243362

OPENEYE_Name (2~{S})-2-amino-5-[(methylsulfanylcarbonimidoyl)amino]pentanoic acid

SMILES C(=O)(C(CCCNC(=N)SC)N)O

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

InChI 1/C7H15N3O2S/c1-13-7(9)10-4-2-3-5(8)6(11)12/h5H,2-4,8H2,1H3,(H2,9,10)(H,11,12)/f/h9-11H

InChI_3D 1S/C7H15N3O2S/c1-13-7(9)10-4-2-3-5(8)6(11)12/h5H,2-4,8H2,1H3,(H2,9,10)(H,11,12)/t5-/m0/s1

AuxInfo 1/1/N:3,4,5,6,7,1,2,9,8,10,11,12,13/E:(11,12)/F:3,4,5,6,7,1,2,9,8,10,12,11,13/rA:28cCCCCCCCNNNOOSHHHHHHHHHHHHHHH/rB:;;;s4;s4;s1s5;w2;s7;s2s6;d1;s1;s2s3;s3;s3;s3;s4;s4;s5;s5;s6;s6;s7;s8;s9;s9;s10;s12;/rC:;-3.5,-4.3301,0;-5,-5.1962,0;-1.5,-2.5981,0;-1,-1.7321,0;-2,-3.4641,0;-.5,-.866,0;-4,-3.4641,0;.366,-1.366,0;-2.5,-4.3301,0;1,0,0;-.5,.866,0;-4,-5.1962,0;-5,-5.6962,0;-5,-4.6962,0;-5.5,-5.1962,0;-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;-4.5,-3.4641,0;.799,-1.116,0;.366,-1.866,0;-2.25,-4.7631,0;-.25,1.299,0;

Duplicates CHEMBL106516_s0_p0_t0;CHEMBL1161525_s0_p0_t0;CHEMBL1256475_m2_s0_p0_t0;CHEMBL1888359_s0_p0_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106516_s0_p0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106516_s0_p0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106516_s0_p0_t0.sdf

Formula	C₇H₁₅N₃O₂S
MW	205.27
InChIKey	NGVMVBQRKZPFLB-WGAPVGRGNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	28
Number_Heavy_Atoms	13
Number_Rings	0
Number_Bonds	27
Rotat_Bonds	8
Unbranched_Chain	4
Chiral_Centers	1
ONatoms	5
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-2.72
logP	1.2568
PSA	124.5
MR	54.2256
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-70.91873
PM7_Total_Energy_ev	-2388.3773
PM7_Electronic_Energy_ev	-13126.13038
PM7_Dipole_Debye	2.78568
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.832
PM7_LUMO_Energy_ev	-0.355
PM7_COSMO_Area_square_ang	244.35
PM7_COSMO_Volue_cubic_ang	249.77
PM7_Electron_Affinity_ev	0.355
PM7_Ionization_Energy_ev	8.832
PM7_Energy_Gap_ev	8.477
PM7_Global_Hardness_ev	4.2385
PM7_Global_Softness_ev	0.23593252329833667
PM7_Chemical_Potential_ev	-4.5935
PM7_Electronigativity_ev	4.5935
PM7_Back_Donation_Energy_ev	-1.059625
PM7_Electrophilicity_ev	2.4891166981243362
OPENEYE_Name	(2~{S})-2-amino-5-[(methylsulfanylcarbonimidoyl)amino]pentanoic acid
SMILES	C(=O)(C(CCCNC(=N)SC)N)O
Canonical_SMILES	CSC(=N)NCCC[C@@H](C(=O)O)N
InChI	1/C7H15N3O2S/c1-13-7(9)10-4-2-3-5(8)6(11)12/h5H,2-4,8H2,1H3,(H2,9,10)(H,11,12)/f/h9-11H
InChI_3D	1S/C7H15N3O2S/c1-13-7(9)10-4-2-3-5(8)6(11)12/h5H,2-4,8H2,1H3,(H2,9,10)(H,11,12)/t5-/m0/s1
AuxInfo	1/1/N:3,4,5,6,7,1,2,9,8,10,11,12,13/E:(11,12)/F:3,4,5,6,7,1,2,9,8,10,12,11,13/rA:28cCCCCCCCNNNOOSHHHHHHHHHHHHHHH/rB:;;;s4;s4;s1s5;w2;s7;s2s6;d1;s1;s2s3;s3;s3;s3;s4;s4;s5;s5;s6;s6;s7;s8;s9;s9;s10;s12;/rC:;-3.5,-4.3301,0;-5,-5.1962,0;-1.5,-2.5981,0;-1,-1.7321,0;-2,-3.4641,0;-.5,-.866,0;-4,-3.4641,0;.366,-1.366,0;-2.5,-4.3301,0;1,0,0;-.5,.866,0;-4,-5.1962,0;-5,-5.6962,0;-5,-4.6962,0;-5.5,-5.1962,0;-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;-4.5,-3.4641,0;.799,-1.116,0;.366,-1.866,0;-2.25,-4.7631,0;-.25,1.299,0;
Duplicates	CHEMBL106516_s0_p0_t0;CHEMBL1161525_s0_p0_t0;CHEMBL1256475_m2_s0_p0_t0;CHEMBL1888359_s0_p0_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106516_s0_p0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106516_s0_p0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106516_s0_p0_t0.sdf