CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL100575_m2_p7 (600)

Formula C₄H₁₁NO₃S₂

MW 185.26

InChIKey GHOHRLXVWJYYKJ-JSWHHWTPNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 22

Number_Heavy_Atoms 10

Number_Rings 0

Number_Bonds 21

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 4

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP -2.16

logP -0.1146

PSA 129.19

MR 43.7719

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -119.5583

PM7_Total_Energy_ev -2065.13454

PM7_Electronic_Energy_ev -10571.63877

PM7_Dipole_Debye 9.92134

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.63

PM7_LUMO_Energy_ev -1.139

PM7_COSMO_Area_square_ang 182.77

PM7_COSMO_Volue_cubic_ang 194.35

PM7_Electron_Affinity_ev 1.139

PM7_Ionization_Energy_ev 9.63

PM7_Energy_Gap_ev 8.491

PM7_Global_Hardness_ev 4.2455

PM7_Global_Softness_ev 0.2355435166647038

PM7_Chemical_Potential_ev -5.3845

PM7_Electronigativity_ev 5.3845

PM7_Back_Donation_Energy_ev -1.061375

PM7_Electrophilicity_ev 3.414537775291485

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

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

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

InChI 1/C4H11NO3S2/c5-4(3-9)1-2-10(6,7)8/h4,9H,1-3,5H2,(H,6,7,8)/f/h5H

InChI_3D 1S/C4H11NO3S2/c5-4(3-9)1-2-10(6,7)8/h4,9H,1-3,5H2,(H,6,7,8)/p+1/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:21cCCCCN+O-OOSSHHHHHHHHHHH/rB:;s1;s1s2;s4;;;;s2;s3s6d7d8;s1;s1;s2;s2;s3;s3;s4;s5;s5;s9;s5;/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;-.5,-1,0;-1.5,-1,0;-3.25,-.433,0;-1,-1.5,0;

Duplicates CHEMBL100575_m2_p7;CHEMBL1205461_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100575_m2_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100575_m2_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100575_m2_p7.sdf

Formula	C₄H₁₁NO₃S₂
MW	185.26
InChIKey	GHOHRLXVWJYYKJ-JSWHHWTPNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	22
Number_Heavy_Atoms	10
Number_Rings	0
Number_Bonds	21
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	4
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	-2.16
logP	-0.1146
PSA	129.19
MR	43.7719
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-119.5583
PM7_Total_Energy_ev	-2065.13454
PM7_Electronic_Energy_ev	-10571.63877
PM7_Dipole_Debye	9.92134
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.63
PM7_LUMO_Energy_ev	-1.139
PM7_COSMO_Area_square_ang	182.77
PM7_COSMO_Volue_cubic_ang	194.35
PM7_Electron_Affinity_ev	1.139
PM7_Ionization_Energy_ev	9.63
PM7_Energy_Gap_ev	8.491
PM7_Global_Hardness_ev	4.2455
PM7_Global_Softness_ev	0.2355435166647038
PM7_Chemical_Potential_ev	-5.3845
PM7_Electronigativity_ev	5.3845
PM7_Back_Donation_Energy_ev	-1.061375
PM7_Electrophilicity_ev	3.414537775291485
OPENEYE_Name	(3~{S})-3-azaniumyl-4-sulfanyl-butane-1-sulfonate
SMILES	C(CS(=O)(=O)[O-])C(CS)[NH3+]
Canonical_SMILES	SC[C@H](CCS(=O)(=O)O)[NH3+]
InChI	1/C4H11NO3S2/c5-4(3-9)1-2-10(6,7)8/h4,9H,1-3,5H2,(H,6,7,8)/f/h5H
InChI_3D	1S/C4H11NO3S2/c5-4(3-9)1-2-10(6,7)8/h4,9H,1-3,5H2,(H,6,7,8)/p+1/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:21cCCCCN+O-OOSSHHHHHHHHHHH/rB:;s1;s1s2;s4;;;;s2;s3s6d7d8;s1;s1;s2;s2;s3;s3;s4;s5;s5;s9;s5;/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;-.5,-1,0;-1.5,-1,0;-3.25,-.433,0;-1,-1.5,0;
Duplicates	CHEMBL100575_m2_p7;CHEMBL1205461_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100575_m2_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100575_m2_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100575_m2_p7.sdf