CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL100575_m2_p0 (599)

Formula C₄H₁₀NO₃S₂

MW 184.25

InChIKey GHOHRLXVWJYYKJ-MRIWEISONA-M

Entry_Date 2023-09-01

Net_Charge -1

Number_Atoms 21

Number_Heavy_Atoms 10

Number_Rings 0

Number_Bonds 20

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 4

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP -2.16

logP 1.3025

PSA 127.57

MR 42.5142

ABS 0.56

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -172.3741

PM7_Total_Energy_ev -2054.26129

PM7_Electronic_Energy_ev -9858.51057

PM7_Dipole_Debye 8.89141

PM7_Point_Group C1

PM7_HOMO_Energy_ev -5.879

PM7_LUMO_Energy_ev 2.111

PM7_COSMO_Area_square_ang 191.82

PM7_COSMO_Volue_cubic_ang 201.69

PM7_Electron_Affinity_ev -2.111

PM7_Ionization_Energy_ev 5.879

PM7_Energy_Gap_ev 7.99

PM7_Global_Hardness_ev 3.995

PM7_Global_Softness_ev 0.2503128911138924

PM7_Chemical_Potential_ev -1.884

PM7_Electronigativity_ev 1.884

PM7_Back_Donation_Energy_ev -0.99875

PM7_Electrophilicity_ev 0.444237296620776

OPENEYE_Name (3~{S})-3-amino-4-sulfanyl-butane-1-sulfonate

SMILES C(CS(=O)(=O)[O-])C(CS)N

Canonical_SMILES SC[C@H](CCS(=O)(=O)O)N

InChI 1/C4H11NO3S2/c5-4(3-9)1-2-10(6,7)8/h4,9H,1-3,5H2,(H,6,7,8)/p-1/fC4H10NO3S2/q-1

InChI_3D 1S/C4H11NO3S2/c5-4(3-9)1-2-10(6,7)8/h4,9H,1-3,5H2,(H,6,7,8)/t4-/m0/s1

AuxInfo 1/1/N:1,3,2,4,5,6,7,8,9,10/E:(6,7,8)/F:m/E:m/CRV:10.6/rA:20cCCCCNO-OOSSHHHHHHHHHH/rB:;s1;s1s2;s4;;;;s2;s3s6d7d8;s1;s1;s2;s2;s3;s3;s4;s5;s5;s9;/rC:;-2,0,0;1,0,0;-1,0,0;-1,1,0;3,0,0;2,1,0;2,-1,0;-3,0,0;2,0,0;0,-.5,0;0,.5,0;-2,.5,0;-2,-.5,0;1,.5,0;1,-.5,0;-1,-.5,0;-.567,1.25,0;-1.433,1.25,0;-3.25,.433,0;

Duplicates CHEMBL100575_m2_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100575_m2_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100575_m2_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100575_m2_p0.sdf

Formula	C₄H₁₀NO₃S₂
MW	184.25
InChIKey	GHOHRLXVWJYYKJ-MRIWEISONA-M
Entry_Date	2023-09-01
Net_Charge	-1
Number_Atoms	21
Number_Heavy_Atoms	10
Number_Rings	0
Number_Bonds	20
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	4
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	-2.16
logP	1.3025
PSA	127.57
MR	42.5142
ABS	0.56
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-172.3741
PM7_Total_Energy_ev	-2054.26129
PM7_Electronic_Energy_ev	-9858.51057
PM7_Dipole_Debye	8.89141
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-5.879
PM7_LUMO_Energy_ev	2.111
PM7_COSMO_Area_square_ang	191.82
PM7_COSMO_Volue_cubic_ang	201.69
PM7_Electron_Affinity_ev	-2.111
PM7_Ionization_Energy_ev	5.879
PM7_Energy_Gap_ev	7.99
PM7_Global_Hardness_ev	3.995
PM7_Global_Softness_ev	0.2503128911138924
PM7_Chemical_Potential_ev	-1.884
PM7_Electronigativity_ev	1.884
PM7_Back_Donation_Energy_ev	-0.99875
PM7_Electrophilicity_ev	0.444237296620776
OPENEYE_Name	(3~{S})-3-amino-4-sulfanyl-butane-1-sulfonate
SMILES	C(CS(=O)(=O)[O-])C(CS)N
Canonical_SMILES	SC[C@H](CCS(=O)(=O)O)N
InChI	1/C4H11NO3S2/c5-4(3-9)1-2-10(6,7)8/h4,9H,1-3,5H2,(H,6,7,8)/p-1/fC4H10NO3S2/q-1
InChI_3D	1S/C4H11NO3S2/c5-4(3-9)1-2-10(6,7)8/h4,9H,1-3,5H2,(H,6,7,8)/t4-/m0/s1
AuxInfo	1/1/N:1,3,2,4,5,6,7,8,9,10/E:(6,7,8)/F:m/E:m/CRV:10.6/rA:20cCCCCNO-OOSSHHHHHHHHHH/rB:;s1;s1s2;s4;;;;s2;s3s6d7d8;s1;s1;s2;s2;s3;s3;s4;s5;s5;s9;/rC:;-2,0,0;1,0,0;-1,0,0;-1,1,0;3,0,0;2,1,0;2,-1,0;-3,0,0;2,0,0;0,-.5,0;0,.5,0;-2,.5,0;-2,-.5,0;1,.5,0;1,-.5,0;-1,-.5,0;-.567,1.25,0;-1.433,1.25,0;-3.25,.433,0;
Duplicates	CHEMBL100575_m2_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100575_m2_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100575_m2_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100575_m2_p0.sdf