CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL100477 (495)

Formula C₈H₁₂N₂O₄S₂

MW 264.31

InChIKey PTGFWMXRUBFXQP-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 28

Number_Heavy_Atoms 16

Number_Rings 1

Number_Bonds 28

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 6

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 0.49

logP 2.3238

PSA 100.31

MR 59.0047

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -117.04044

PM7_Total_Energy_ev -3050.87675

PM7_Electronic_Energy_ev -18661.33327

PM7_Dipole_Debye 1.37795

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.216

PM7_LUMO_Energy_ev -0.464

PM7_COSMO_Area_square_ang 248.93

PM7_COSMO_Volue_cubic_ang 278.71

PM7_Electron_Affinity_ev 0.464

PM7_Ionization_Energy_ev 9.216

PM7_Energy_Gap_ev 8.752

PM7_Global_Hardness_ev 4.376

PM7_Global_Softness_ev 0.22851919561243145

PM7_Chemical_Potential_ev -4.84

PM7_Electronigativity_ev 4.84

PM7_Back_Donation_Energy_ev -1.094

PM7_Electrophilicity_ev 2.676599634369287

OPENEYE_Name ~{N}'-methyl-~{N}'-methylsulfonyl-benzenesulfonohydrazide

SMILES c1ccc(cc1)S(=O)(=O)NN(C)S(=O)(=O)C

Canonical_SMILES CN(S(=O)(=O)C)NS(=O)(=O)c1ccccc1

InChI 1/C8H12N2O4S2/c1-10(15(2,11)12)9-16(13,14)8-6-4-3-5-7-8/h3-7,9H,1-2H3

InChI_3D 1S/C8H12N2O4S2/c1-10(15(2,11)12)9-16(13,14)8-6-4-3-5-7-8/h3-7,9H,1-2H3

AuxInfo 1/0/N:7,8,1,2,3,4,5,6,9,10,13,14,11,12,16,15/E:(4,5)(6,7)(11,12)(13,14)/CRV:15.6,16.6/rA:28cCCCCCCCCNNOOOOSSHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;s7s9;;;;;s6s9d11d12;s8s10d13d14;s1;s2;s3;s4;s5;s7;s7;s7;s8;s8;s8;s9;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-1.7321,4.0104,0;-.866,6.5104,0;0,4.0104,0;-.866,4.5104,0;-1,3.0104,0;1,3.0104,0;.134,5.5104,0;-1.866,5.5104,0;0,3.0104,0;-.866,5.5104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.4821,3.5774,0;-1.9821,4.4434,0;-2.1651,3.7604,0;-1.366,6.5104,0;-.366,6.5104,0;-.866,7.0104,0;.433,4.2604,0;

Duplicates CHEMBL100477

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100477.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100477.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100477.sdf

Formula	C₈H₁₂N₂O₄S₂
MW	264.31
InChIKey	PTGFWMXRUBFXQP-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	28
Number_Heavy_Atoms	16
Number_Rings	1
Number_Bonds	28
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	6
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	0.49
logP	2.3238
PSA	100.31
MR	59.0047
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-117.04044
PM7_Total_Energy_ev	-3050.87675
PM7_Electronic_Energy_ev	-18661.33327
PM7_Dipole_Debye	1.37795
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.216
PM7_LUMO_Energy_ev	-0.464
PM7_COSMO_Area_square_ang	248.93
PM7_COSMO_Volue_cubic_ang	278.71
PM7_Electron_Affinity_ev	0.464
PM7_Ionization_Energy_ev	9.216
PM7_Energy_Gap_ev	8.752
PM7_Global_Hardness_ev	4.376
PM7_Global_Softness_ev	0.22851919561243145
PM7_Chemical_Potential_ev	-4.84
PM7_Electronigativity_ev	4.84
PM7_Back_Donation_Energy_ev	-1.094
PM7_Electrophilicity_ev	2.676599634369287
OPENEYE_Name	~{N}'-methyl-~{N}'-methylsulfonyl-benzenesulfonohydrazide
SMILES	c1ccc(cc1)S(=O)(=O)NN(C)S(=O)(=O)C
Canonical_SMILES	CN(S(=O)(=O)C)NS(=O)(=O)c1ccccc1
InChI	1/C8H12N2O4S2/c1-10(15(2,11)12)9-16(13,14)8-6-4-3-5-7-8/h3-7,9H,1-2H3
InChI_3D	1S/C8H12N2O4S2/c1-10(15(2,11)12)9-16(13,14)8-6-4-3-5-7-8/h3-7,9H,1-2H3
AuxInfo	1/0/N:7,8,1,2,3,4,5,6,9,10,13,14,11,12,16,15/E:(4,5)(6,7)(11,12)(13,14)/CRV:15.6,16.6/rA:28cCCCCCCCCNNOOOOSSHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;s7s9;;;;;s6s9d11d12;s8s10d13d14;s1;s2;s3;s4;s5;s7;s7;s7;s8;s8;s8;s9;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-1.7321,4.0104,0;-.866,6.5104,0;0,4.0104,0;-.866,4.5104,0;-1,3.0104,0;1,3.0104,0;.134,5.5104,0;-1.866,5.5104,0;0,3.0104,0;-.866,5.5104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.4821,3.5774,0;-1.9821,4.4434,0;-2.1651,3.7604,0;-1.366,6.5104,0;-.366,6.5104,0;-.866,7.0104,0;.433,4.2604,0;
Duplicates	CHEMBL100477
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100477.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100477.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100477.sdf