CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL106871_s0_p0_t0 (7291)

Formula C₈H₁₇N₃O₂S

MW 219.3

InChIKey VVWWTGBEFOMQTM-ATKJWHQRNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 31

Number_Heavy_Atoms 14

Number_Rings 0

Number_Bonds 30

Rotat_Bonds 9

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 -2.32

logP 1.6469

PSA 124.5

MR 59.0326

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -76.78259

PM7_Total_Energy_ev -2538.37584

PM7_Electronic_Energy_ev -14503.51702

PM7_Dipole_Debye 2.53011

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.81

PM7_LUMO_Energy_ev -0.329

PM7_COSMO_Area_square_ang 263.02

PM7_COSMO_Volue_cubic_ang 268.26

PM7_Electron_Affinity_ev 0.329

PM7_Ionization_Energy_ev 8.81

PM7_Energy_Gap_ev 8.481

PM7_Global_Hardness_ev 4.2405

PM7_Global_Softness_ev 0.23582124749439926

PM7_Chemical_Potential_ev -4.5695

PM7_Electronigativity_ev 4.5695

PM7_Back_Donation_Energy_ev -1.060125

PM7_Electrophilicity_ev 2.4620127638250207

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

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

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

InChI 1/C8H17N3O2S/c1-2-14-8(10)11-5-3-4-6(9)7(12)13/h6H,2-5,9H2,1H3,(H2,10,11)(H,12,13)/f/h10-12H

InChI_3D 1S/C8H17N3O2S/c1-2-14-8(10)11-5-3-4-6(9)7(12)13/h6H,2-5,9H2,1H3,(H2,10,11)(H,12,13)/t6-/m0/s1

AuxInfo 1/1/N:3,7,4,5,6,8,1,2,10,9,11,12,13,14/E:(12,13)/F:3,7,4,5,6,8,1,2,10,9,11,13,12,14/rA:31cCCCCCCCCNNNOOSHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s3;s1s5;w2;s8;s2s6;d1;s1;s2s7;s3;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s9;s10;s10;s11;s13;/rC:;-3.5,-4.3301,0;-6,-5.1962,0;-1.5,-2.5981,0;-1,-1.7321,0;-2,-3.4641,0;-5,-5.1962,0;-.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;-6,-5.6962,0;-6,-4.6962,0;-6.5,-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;-5,-4.6962,0;-5,-5.6962,0;-.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 CHEMBL106871_s0_p0_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106871_s0_p0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106871_s0_p0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106871_s0_p0_t0.sdf

Formula	C₈H₁₇N₃O₂S
MW	219.3
InChIKey	VVWWTGBEFOMQTM-ATKJWHQRNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	31
Number_Heavy_Atoms	14
Number_Rings	0
Number_Bonds	30
Rotat_Bonds	9
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	-2.32
logP	1.6469
PSA	124.5
MR	59.0326
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-76.78259
PM7_Total_Energy_ev	-2538.37584
PM7_Electronic_Energy_ev	-14503.51702
PM7_Dipole_Debye	2.53011
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.81
PM7_LUMO_Energy_ev	-0.329
PM7_COSMO_Area_square_ang	263.02
PM7_COSMO_Volue_cubic_ang	268.26
PM7_Electron_Affinity_ev	0.329
PM7_Ionization_Energy_ev	8.81
PM7_Energy_Gap_ev	8.481
PM7_Global_Hardness_ev	4.2405
PM7_Global_Softness_ev	0.23582124749439926
PM7_Chemical_Potential_ev	-4.5695
PM7_Electronigativity_ev	4.5695
PM7_Back_Donation_Energy_ev	-1.060125
PM7_Electrophilicity_ev	2.4620127638250207
OPENEYE_Name	(2~{S})-2-amino-5-[(ethylsulfanylcarbonimidoyl)amino]pentanoic acid
SMILES	C(=O)(C(CCCNC(=N)SCC)N)O
Canonical_SMILES	CCSC(=N)NCCC[C@@H](C(=O)O)N
InChI	1/C8H17N3O2S/c1-2-14-8(10)11-5-3-4-6(9)7(12)13/h6H,2-5,9H2,1H3,(H2,10,11)(H,12,13)/f/h10-12H
InChI_3D	1S/C8H17N3O2S/c1-2-14-8(10)11-5-3-4-6(9)7(12)13/h6H,2-5,9H2,1H3,(H2,10,11)(H,12,13)/t6-/m0/s1
AuxInfo	1/1/N:3,7,4,5,6,8,1,2,10,9,11,12,13,14/E:(12,13)/F:3,7,4,5,6,8,1,2,10,9,11,13,12,14/rA:31cCCCCCCCCNNNOOSHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s3;s1s5;w2;s8;s2s6;d1;s1;s2s7;s3;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s9;s10;s10;s11;s13;/rC:;-3.5,-4.3301,0;-6,-5.1962,0;-1.5,-2.5981,0;-1,-1.7321,0;-2,-3.4641,0;-5,-5.1962,0;-.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;-6,-5.6962,0;-6,-4.6962,0;-6.5,-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;-5,-4.6962,0;-5,-5.6962,0;-.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	CHEMBL106871_s0_p0_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106871_s0_p0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106871_s0_p0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106871_s0_p0_t0.sdf