CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI189766 (103914)

Formula C₈H₁₁ClN₂O₄S₂

MW 298.76

InChIKey ZNFGISSKPXWTKE-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 28

Number_Heavy_Atoms 17

Number_Rings 1

Number_Bonds 28

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 0.21

logP 3.3363

PSA 123.09

MR 65.5231

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -107.28434

PM7_Total_Energy_ev -3303.62884

PM7_Electronic_Energy_ev -19658.43991

PM7_Dipole_Debye 11.26905

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.066

PM7_LUMO_Energy_ev -0.612

PM7_COSMO_Area_square_ang 274.26

PM7_COSMO_Volue_cubic_ang 295.29

PM7_Electron_Affinity_ev 0.612

PM7_Ionization_Energy_ev 9.066

PM7_Energy_Gap_ev 8.454

PM7_Global_Hardness_ev 4.227

PM7_Global_Softness_ev 0.2365744026496333

PM7_Chemical_Potential_ev -4.839

PM7_Electronigativity_ev 4.839

PM7_Back_Donation_Energy_ev -1.05675

PM7_Electrophilicity_ev 2.769803761533002

OPENEYE_Name [2-chloro-4-(methylsulfonylmethylsulfonyl)phenyl]hydrazine

SMILES c1cc(cc(c1NN)Cl)S(=O)(=O)CS(=O)(=O)C

Canonical_SMILES NNc1ccc(cc1Cl)S(=O)(=O)CS(=O)(=O)C

InChI 1/C8H11ClN2O4S2/c1-16(12,13)5-17(14,15)6-2-3-8(11-10)7(9)4-6/h2-4,11H,5,10H2,1H3

InChI_3D 1S/C8H11ClN2O4S2/c1-16(12,13)5-17(14,15)6-2-3-8(11-10)7(9)4-6/h2-4,11H,5,10H2,1H3

AuxInfo 1/0/N:7,2,1,3,8,5,6,4,17,9,10,13,14,11,12,16,15/E:(12,13)(14,15)/CRV:16.6,17.6/rA:28nCCCCCCCCNNOOOOSSClHHHHHHHHHHH/rB:d1;;s1;s2d3;s3d4;;;;s4s9;;;;;s5s8d11d12;s7s8d13d14;s6;s1;s2;s3;s7;s7;s7;s8;s8;s9;s9;s10;/rC:-.8675,.4975,0;;.8675,1.5027,0;-.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;4.9777,-1.8835,0;3.2471,-.881,0;-1.7379,3.0001,0;-1.735,2.0001,0;2.883,.4856,0;1.8805,-1.245,0;3.6111,-2.2475,0;4.6136,-.5169,0;2.3818,-.3797,0;4.1124,-1.3822,0;0,3.0104,0;-1.3001,.2469,0;0,-.5,0;1.3012,1.7514,0;5.2283,-1.4508,0;4.727,-2.3161,0;5.4103,-2.1341,0;3.4977,-.4483,0;2.9964,-1.3136,0;-1.3057,3.2514,0;-2.1717,3.2489,0;-2.1673,1.7489,0;

Duplicates ChEBI189766

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189750-0000189999/ChEBI189766.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189750-0000189999/ChEBI189766.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189750-0000189999/ChEBI189766.sdf

Formula	C₈H₁₁ClN₂O₄S₂
MW	298.76
InChIKey	ZNFGISSKPXWTKE-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	28
Number_Heavy_Atoms	17
Number_Rings	1
Number_Bonds	28
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	0.21
logP	3.3363
PSA	123.09
MR	65.5231
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-107.28434
PM7_Total_Energy_ev	-3303.62884
PM7_Electronic_Energy_ev	-19658.43991
PM7_Dipole_Debye	11.26905
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.066
PM7_LUMO_Energy_ev	-0.612
PM7_COSMO_Area_square_ang	274.26
PM7_COSMO_Volue_cubic_ang	295.29
PM7_Electron_Affinity_ev	0.612
PM7_Ionization_Energy_ev	9.066
PM7_Energy_Gap_ev	8.454
PM7_Global_Hardness_ev	4.227
PM7_Global_Softness_ev	0.2365744026496333
PM7_Chemical_Potential_ev	-4.839
PM7_Electronigativity_ev	4.839
PM7_Back_Donation_Energy_ev	-1.05675
PM7_Electrophilicity_ev	2.769803761533002
OPENEYE_Name	[2-chloro-4-(methylsulfonylmethylsulfonyl)phenyl]hydrazine
SMILES	c1cc(cc(c1NN)Cl)S(=O)(=O)CS(=O)(=O)C
Canonical_SMILES	NNc1ccc(cc1Cl)S(=O)(=O)CS(=O)(=O)C
InChI	1/C8H11ClN2O4S2/c1-16(12,13)5-17(14,15)6-2-3-8(11-10)7(9)4-6/h2-4,11H,5,10H2,1H3
InChI_3D	1S/C8H11ClN2O4S2/c1-16(12,13)5-17(14,15)6-2-3-8(11-10)7(9)4-6/h2-4,11H,5,10H2,1H3
AuxInfo	1/0/N:7,2,1,3,8,5,6,4,17,9,10,13,14,11,12,16,15/E:(12,13)(14,15)/CRV:16.6,17.6/rA:28nCCCCCCCCNNOOOOSSClHHHHHHHHHHH/rB:d1;;s1;s2d3;s3d4;;;;s4s9;;;;;s5s8d11d12;s7s8d13d14;s6;s1;s2;s3;s7;s7;s7;s8;s8;s9;s9;s10;/rC:-.8675,.4975,0;;.8675,1.5027,0;-.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;4.9777,-1.8835,0;3.2471,-.881,0;-1.7379,3.0001,0;-1.735,2.0001,0;2.883,.4856,0;1.8805,-1.245,0;3.6111,-2.2475,0;4.6136,-.5169,0;2.3818,-.3797,0;4.1124,-1.3822,0;0,3.0104,0;-1.3001,.2469,0;0,-.5,0;1.3012,1.7514,0;5.2283,-1.4508,0;4.727,-2.3161,0;5.4103,-2.1341,0;3.4977,-.4483,0;2.9964,-1.3136,0;-1.3057,3.2514,0;-2.1717,3.2489,0;-2.1673,1.7489,0;
Duplicates	ChEBI189766
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189750-0000189999/ChEBI189766.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189750-0000189999/ChEBI189766.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189750-0000189999/ChEBI189766.sdf