CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL100683_p7 (729)

Formula C₉H₁₈N₃O₃S

MW 248.32

InChIKey FLPLRTPCSJYVET-TVQJEWCQNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 34

Number_Heavy_Atoms 16

Number_Rings 0

Number_Bonds 33

Rotat_Bonds 9

Unbranched_Chain 4

Chiral_Centers 1

ONatoms 6

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP -1.24

logP -1.0893

PSA 128.21

MR 63.1365

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 6.27109

PM7_Total_Energy_ev -2964.40282

PM7_Electronic_Energy_ev -19713.04369

PM7_Dipole_Debye 8.21869

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.174

PM7_LUMO_Energy_ev -4.03

PM7_COSMO_Area_square_ang 251.83

PM7_COSMO_Volue_cubic_ang 301.11

PM7_Electron_Affinity_ev 4.03

PM7_Ionization_Energy_ev 12.174

PM7_Energy_Gap_ev 8.144

PM7_Global_Hardness_ev 4.072

PM7_Global_Softness_ev 0.2455795677799607

PM7_Chemical_Potential_ev -8.102

PM7_Electronigativity_ev 8.102

PM7_Back_Donation_Energy_ev -1.018

PM7_Electrophilicity_ev 8.060216601178782

OPENEYE_Name [(1~{R})-2-[[2-(2-acetylsulfanylethylamino)-2-oxo-ethyl]amino]-1-methyl-2-oxo-ethyl]ammonium

SMILES C(=O)(CNC(=O)C(C)[NH3+])NCCSC(=O)C

Canonical_SMILES O=C(CNC(=O)[C@H]([NH3+])C)NCCSC(=O)C

InChI 1/C9H17N3O3S/c1-6(10)9(15)12-5-8(14)11-3-4-16-7(2)13/h6H,3-5,10H2,1-2H3,(H,11,14)(H,12,15)/p+1/fC9H18N3O3S/h10-12H/q+1

InChI_3D 1S/C9H17N3O3S/c1-6(10)9(15)12-5-8(14)11-3-4-16-7(2)13/h6H,3-5,10H2,1-2H3,(H,11,14)(H,12,15)/p+1/t6-/m1/s1

AuxInfo 1/1/N:5,4,7,8,6,9,3,1,2,10,12,11,15,13,14,16/F:m/rA:34cCCCCCCCCCN+NNOOOSHHHHHHHHHHHHHHHHHH/rB:;;s3;;s1;;s7;s2s5;s9;s2s6;s1s7;d1;d2;d3;s3s8;s4;s4;s4;s5;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s10;s11;s12;s10;/rC:;-.5,-2.5981,0;-4,1.7321,0;-3.5,2.5981,0;-.134,-3.9641,0;-.5,-.866,0;-1.5,.866,0;-2.5,.866,0;-1,-3.4641,0;-1.866,-2.9641,0;-1,-1.7321,0;-.5,.866,0;1,0,0;.5,-2.5981,0;-5,1.7321,0;-3.5,.866,0;-3.933,2.8481,0;-3.067,2.3481,0;-3.25,3.0311,0;.116,-3.5311,0;-.384,-4.3971,0;.299,-4.2141,0;-.067,-1.116,0;-.933,-.616,0;-1.5,.366,0;-1.5,1.366,0;-2.5,1.366,0;-2.5,.366,0;-1.25,-3.8971,0;-2.116,-3.3971,0;-1.616,-2.5311,0;-1.5,-1.7321,0;-.25,1.299,0;-2.299,-2.7141,0;

Duplicates CHEMBL100683_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100683_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100683_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100683_p7.sdf

Formula	C₉H₁₈N₃O₃S
MW	248.32
InChIKey	FLPLRTPCSJYVET-TVQJEWCQNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	34
Number_Heavy_Atoms	16
Number_Rings	0
Number_Bonds	33
Rotat_Bonds	9
Unbranched_Chain	4
Chiral_Centers	1
ONatoms	6
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	-1.24
logP	-1.0893
PSA	128.21
MR	63.1365
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	6.27109
PM7_Total_Energy_ev	-2964.40282
PM7_Electronic_Energy_ev	-19713.04369
PM7_Dipole_Debye	8.21869
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.174
PM7_LUMO_Energy_ev	-4.03
PM7_COSMO_Area_square_ang	251.83
PM7_COSMO_Volue_cubic_ang	301.11
PM7_Electron_Affinity_ev	4.03
PM7_Ionization_Energy_ev	12.174
PM7_Energy_Gap_ev	8.144
PM7_Global_Hardness_ev	4.072
PM7_Global_Softness_ev	0.2455795677799607
PM7_Chemical_Potential_ev	-8.102
PM7_Electronigativity_ev	8.102
PM7_Back_Donation_Energy_ev	-1.018
PM7_Electrophilicity_ev	8.060216601178782
OPENEYE_Name	[(1~{R})-2-[[2-(2-acetylsulfanylethylamino)-2-oxo-ethyl]amino]-1-methyl-2-oxo-ethyl]ammonium
SMILES	C(=O)(CNC(=O)C(C)[NH3+])NCCSC(=O)C
Canonical_SMILES	O=C(CNC(=O)[C@H]([NH3+])C)NCCSC(=O)C
InChI	1/C9H17N3O3S/c1-6(10)9(15)12-5-8(14)11-3-4-16-7(2)13/h6H,3-5,10H2,1-2H3,(H,11,14)(H,12,15)/p+1/fC9H18N3O3S/h10-12H/q+1
InChI_3D	1S/C9H17N3O3S/c1-6(10)9(15)12-5-8(14)11-3-4-16-7(2)13/h6H,3-5,10H2,1-2H3,(H,11,14)(H,12,15)/p+1/t6-/m1/s1
AuxInfo	1/1/N:5,4,7,8,6,9,3,1,2,10,12,11,15,13,14,16/F:m/rA:34cCCCCCCCCCN+NNOOOSHHHHHHHHHHHHHHHHHH/rB:;;s3;;s1;;s7;s2s5;s9;s2s6;s1s7;d1;d2;d3;s3s8;s4;s4;s4;s5;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s10;s11;s12;s10;/rC:;-.5,-2.5981,0;-4,1.7321,0;-3.5,2.5981,0;-.134,-3.9641,0;-.5,-.866,0;-1.5,.866,0;-2.5,.866,0;-1,-3.4641,0;-1.866,-2.9641,0;-1,-1.7321,0;-.5,.866,0;1,0,0;.5,-2.5981,0;-5,1.7321,0;-3.5,.866,0;-3.933,2.8481,0;-3.067,2.3481,0;-3.25,3.0311,0;.116,-3.5311,0;-.384,-4.3971,0;.299,-4.2141,0;-.067,-1.116,0;-.933,-.616,0;-1.5,.366,0;-1.5,1.366,0;-2.5,1.366,0;-2.5,.366,0;-1.25,-3.8971,0;-2.116,-3.3971,0;-1.616,-2.5311,0;-1.5,-1.7321,0;-.25,1.299,0;-2.299,-2.7141,0;
Duplicates	CHEMBL100683_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100683_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100683_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100683_p7.sdf