CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL103396_s0_p7 (3504)

Formula C₆H₁₀NO₄S

MW 192.21

InChIKey OJYUNKKSBJSEAT-KIGDOFERNA-M

Entry_Date 2023-09-01

Net_Charge -1

Number_Atoms 24

Number_Heavy_Atoms 12

Number_Rings 0

Number_Bonds 23

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 5

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -0.42

logP -1.2978

PSA 141.04

MR 46.3937

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -175.32011

PM7_Total_Energy_ev -2416.9792

PM7_Electronic_Energy_ev -12487.8838

PM7_Dipole_Debye 22.38868

PM7_Point_Group C1

PM7_HOMO_Energy_ev -4.403

PM7_LUMO_Energy_ev 1.313

PM7_COSMO_Area_square_ang 203.48

PM7_COSMO_Volue_cubic_ang 215.12

PM7_Electron_Affinity_ev -1.313

PM7_Ionization_Energy_ev 4.403

PM7_Energy_Gap_ev 5.716

PM7_Global_Hardness_ev 2.858

PM7_Global_Softness_ev 0.34989503149055284

PM7_Chemical_Potential_ev -1.545

PM7_Electronigativity_ev 1.545

PM7_Back_Donation_Energy_ev -0.7145

PM7_Electrophilicity_ev 0.4176040937718684

OPENEYE_Name 2-[(2~{R})-2-azaniumyl-3-sulfanyl-propyl]propanedioate

SMILES C(=O)(C(C(=O)[O-])CC(CS)[NH3+])[O-]

Canonical_SMILES SC[C@@H](CC(C(=O)O)C(=O)O)[NH3+]

InChI 1/C6H11NO4S/c7-3(2-12)1-4(5(8)9)6(10)11/h3-4,12H,1-2,7H2,(H,8,9)(H,10,11)/p-1/fC6H10NO4S/h7H/q-1

InChI_3D 1S/C6H11NO4S/c7-3(2-12)1-4(5(8)9)6(10)11/h3-4,12H,1-2,7H2,(H,8,9)(H,10,11)/p+1/t3-/m1/s1

AuxInfo 1/1/N:3,4,6,5,1,2,7,8,10,9,11,12/E:(5,6)(8,9,10,11)/gE:(1,2)/F:m/E:m/rA:22cCCCCCCN+OOO-O-SHHHHHHHHHH/rB:;;;s1s2s3;s3s4;s6;d1;d2;s1;s2;s4;s3;s3;s4;s4;s5;s6;s7;s7;s12;s7;/rC:;-1.366,-.366,0;.366,-1.366,0;2.0981,-2.366,0;-.5,-.866,0;1.2321,-1.866,0;.7321,-2.7321,0;1,0,0;-2.2321,-.866,0;-.5,.866,0;-1.366,.634,0;2.9641,-2.866,0;.116,-1.799,0;.616,-.933,0;1.8481,-2.799,0;2.3481,-1.933,0;-.75,-1.299,0;1.4821,-1.433,0;.299,-2.4821,0;1.1651,-2.9821,0;2.9641,-3.366,0;.4821,-3.1651,0;

Duplicates CHEMBL103396_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103396_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103396_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103396_s0_p7.sdf

Formula	C₆H₁₀NO₄S
MW	192.21
InChIKey	OJYUNKKSBJSEAT-KIGDOFERNA-M
Entry_Date	2023-09-01
Net_Charge	-1
Number_Atoms	24
Number_Heavy_Atoms	12
Number_Rings	0
Number_Bonds	23
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	5
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-0.42
logP	-1.2978
PSA	141.04
MR	46.3937
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-175.32011
PM7_Total_Energy_ev	-2416.9792
PM7_Electronic_Energy_ev	-12487.8838
PM7_Dipole_Debye	22.38868
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-4.403
PM7_LUMO_Energy_ev	1.313
PM7_COSMO_Area_square_ang	203.48
PM7_COSMO_Volue_cubic_ang	215.12
PM7_Electron_Affinity_ev	-1.313
PM7_Ionization_Energy_ev	4.403
PM7_Energy_Gap_ev	5.716
PM7_Global_Hardness_ev	2.858
PM7_Global_Softness_ev	0.34989503149055284
PM7_Chemical_Potential_ev	-1.545
PM7_Electronigativity_ev	1.545
PM7_Back_Donation_Energy_ev	-0.7145
PM7_Electrophilicity_ev	0.4176040937718684
OPENEYE_Name	2-[(2~{R})-2-azaniumyl-3-sulfanyl-propyl]propanedioate
SMILES	C(=O)(C(C(=O)[O-])CC(CS)[NH3+])[O-]
Canonical_SMILES	SC[C@@H](CC(C(=O)O)C(=O)O)[NH3+]
InChI	1/C6H11NO4S/c7-3(2-12)1-4(5(8)9)6(10)11/h3-4,12H,1-2,7H2,(H,8,9)(H,10,11)/p-1/fC6H10NO4S/h7H/q-1
InChI_3D	1S/C6H11NO4S/c7-3(2-12)1-4(5(8)9)6(10)11/h3-4,12H,1-2,7H2,(H,8,9)(H,10,11)/p+1/t3-/m1/s1
AuxInfo	1/1/N:3,4,6,5,1,2,7,8,10,9,11,12/E:(5,6)(8,9,10,11)/gE:(1,2)/F:m/E:m/rA:22cCCCCCCN+OOO-O-SHHHHHHHHHH/rB:;;;s1s2s3;s3s4;s6;d1;d2;s1;s2;s4;s3;s3;s4;s4;s5;s6;s7;s7;s12;s7;/rC:;-1.366,-.366,0;.366,-1.366,0;2.0981,-2.366,0;-.5,-.866,0;1.2321,-1.866,0;.7321,-2.7321,0;1,0,0;-2.2321,-.866,0;-.5,.866,0;-1.366,.634,0;2.9641,-2.866,0;.116,-1.799,0;.616,-.933,0;1.8481,-2.799,0;2.3481,-1.933,0;-.75,-1.299,0;1.4821,-1.433,0;.299,-2.4821,0;1.1651,-2.9821,0;2.9641,-3.366,0;.4821,-3.1651,0;
Duplicates	CHEMBL103396_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103396_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103396_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103396_s0_p7.sdf