CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL100683_p0 (728)

Formula C₉H₁₇N₃O₃S

MW 247.31

InChIKey FLPLRTPCSJYVET-WYCIUFAENA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 33

Number_Heavy_Atoms 16

Number_Rings 0

Number_Bonds 32

Rotat_Bonds 9

Unbranched_Chain 4

Chiral_Centers 1

ONatoms 6

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP -1.24

logP 0.3278

PSA 126.59

MR 61.8788

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -138.63178

PM7_Total_Energy_ev -2957.47506

PM7_Electronic_Energy_ev -18832.9029

PM7_Dipole_Debye 2.32008

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.365

PM7_LUMO_Energy_ev -0.69

PM7_COSMO_Area_square_ang 258.48

PM7_COSMO_Volue_cubic_ang 305.49

PM7_Electron_Affinity_ev 0.69

PM7_Ionization_Energy_ev 9.365

PM7_Energy_Gap_ev 8.675

PM7_Global_Hardness_ev 4.3375

PM7_Global_Softness_ev 0.23054755043227665

PM7_Chemical_Potential_ev -5.0275

PM7_Electronigativity_ev 5.0275

PM7_Back_Donation_Energy_ev -1.084375

PM7_Electrophilicity_ev 2.9136318443804035

OPENEYE_Name ~{S}-[2-[[2-[[(2~{R})-2-aminopropanoyl]amino]acetyl]amino]ethyl] ethanethioate

SMILES C(=O)(CNC(=O)C(C)N)NCCSC(=O)C

Canonical_SMILES O=C(CNC(=O)[C@H](N)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)/f/h11-12H

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)/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:33cCCCCCCCCCNNNOOOSHHHHHHHHHHHHHHHHH/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;/rC:;-2,-1.7321,0;-4,1.7321,0;-3.5,2.5981,0;-3,-3.4641,0;-.5,-.866,0;-1.5,.866,0;-2.5,.866,0;-2.5,-2.5981,0;-3.366,-2.0981,0;-1,-1.7321,0;-.5,.866,0;1,0,0;-2.5,-.866,0;-5,1.7321,0;-3.5,.866,0;-3.933,2.8481,0;-3.067,2.3481,0;-3.25,3.0311,0;-3.433,-3.2141,0;-2.567,-3.7141,0;-3.25,-3.8971,0;-.933,-.616,0;-.067,-1.116,0;-1.5,.366,0;-1.5,1.366,0;-2.5,1.366,0;-2.5,.366,0;-2.067,-2.8481,0;-3.366,-1.5981,0;-3.799,-2.3481,0;-.75,-2.1651,0;-.25,1.299,0;

Duplicates CHEMBL100683_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100683_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100683_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100683_p0.sdf

Formula	C₉H₁₇N₃O₃S
MW	247.31
InChIKey	FLPLRTPCSJYVET-WYCIUFAENA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	33
Number_Heavy_Atoms	16
Number_Rings	0
Number_Bonds	32
Rotat_Bonds	9
Unbranched_Chain	4
Chiral_Centers	1
ONatoms	6
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	-1.24
logP	0.3278
PSA	126.59
MR	61.8788
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-138.63178
PM7_Total_Energy_ev	-2957.47506
PM7_Electronic_Energy_ev	-18832.9029
PM7_Dipole_Debye	2.32008
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.365
PM7_LUMO_Energy_ev	-0.69
PM7_COSMO_Area_square_ang	258.48
PM7_COSMO_Volue_cubic_ang	305.49
PM7_Electron_Affinity_ev	0.69
PM7_Ionization_Energy_ev	9.365
PM7_Energy_Gap_ev	8.675
PM7_Global_Hardness_ev	4.3375
PM7_Global_Softness_ev	0.23054755043227665
PM7_Chemical_Potential_ev	-5.0275
PM7_Electronigativity_ev	5.0275
PM7_Back_Donation_Energy_ev	-1.084375
PM7_Electrophilicity_ev	2.9136318443804035
OPENEYE_Name	~{S}-[2-[[2-[[(2~{R})-2-aminopropanoyl]amino]acetyl]amino]ethyl] ethanethioate
SMILES	C(=O)(CNC(=O)C(C)N)NCCSC(=O)C
Canonical_SMILES	O=C(CNC(=O)[C@H](N)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)/f/h11-12H
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)/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:33cCCCCCCCCCNNNOOOSHHHHHHHHHHHHHHHHH/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;/rC:;-2,-1.7321,0;-4,1.7321,0;-3.5,2.5981,0;-3,-3.4641,0;-.5,-.866,0;-1.5,.866,0;-2.5,.866,0;-2.5,-2.5981,0;-3.366,-2.0981,0;-1,-1.7321,0;-.5,.866,0;1,0,0;-2.5,-.866,0;-5,1.7321,0;-3.5,.866,0;-3.933,2.8481,0;-3.067,2.3481,0;-3.25,3.0311,0;-3.433,-3.2141,0;-2.567,-3.7141,0;-3.25,-3.8971,0;-.933,-.616,0;-.067,-1.116,0;-1.5,.366,0;-1.5,1.366,0;-2.5,1.366,0;-2.5,.366,0;-2.067,-2.8481,0;-3.366,-1.5981,0;-3.799,-2.3481,0;-.75,-2.1651,0;-.25,1.299,0;
Duplicates	CHEMBL100683_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100683_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100683_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100683_p0.sdf