CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5188176_t0 (2530131)

Formula C₁₄H₁₂ClN₃O₆S

MW 385.78

InChIKey NJKONZNHPAOMJC-WYUMXYHSNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 38

Number_Heavy_Atoms 25

Number_Rings 2

Number_Bonds 39

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 9

HB_Donor 2

HB_Acceptor 6

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 0.7

logP 3.8352

PSA 144.75

MR 89.2467

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -78.0579

PM7_Total_Energy_ev -4650.53282

PM7_Electronic_Energy_ev -34178.01194

PM7_Dipole_Debye 1.53283

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.942

PM7_LUMO_Energy_ev -1.647

PM7_COSMO_Area_square_ang 333.46

PM7_COSMO_Volue_cubic_ang 401.75

PM7_Electron_Affinity_ev 1.647

PM7_Ionization_Energy_ev 9.942

PM7_Energy_Gap_ev 8.295

PM7_Global_Hardness_ev 4.1475

PM7_Global_Softness_ev 0.24110910186859555

PM7_Chemical_Potential_ev -5.7945

PM7_Electronigativity_ev 5.7945

PM7_Back_Donation_Energy_ev -1.036875

PM7_Electrophilicity_ev 4.047767359855334

OPENEYE_Name 2-(~{N}-(4-chlorophenyl)sulfonyl-3-nitro-anilino)ethanehydroxamic acid

SMILES c1cc(cc(c1)[N+](=O)[O-])N(CC(=O)NO)S(=O)(=O)c2ccc(cc2)Cl

Canonical_SMILES ONC(=O)CN(S(=O)(=O)c1ccc(cc1)Cl)c1cccc(c1)[N](=O)O

InChI 1/C14H12ClN3O6S/c15-10-4-6-13(7-5-10)25(23,24)17(9-14(19)16-20)11-2-1-3-12(8-11)18(21)22/h1-8,20H,9H2,(H,16,19)/f/h16H

InChI_3D 1S/C14H13ClN3O6S/c15-10-4-6-13(7-5-10)25(23,24)17(9-14(19)16-20)11-2-1-3-12(8-11)18(21)22/h1-8,20H,9H2,(H,16,19)(H,21,22)

AuxInfo 1/1/N:1,2,3,6,7,4,5,8,14,12,9,10,11,13,25,15,16,17,19,23,18,20,21,22,24/E:(4,5)(6,7)(21,22)(23,24)/F:m/E:m/CRV:18.5,25.6/rA:37cCCCCCCCCCCCCCCNNN+O-OOOOOSClHHHHHHHHHHHH/rB:d1;s1;;;d4;s5;;s2d8;d3s8;s4d5;s6d7;;s13;s13;s9s14;s10;s17;d13;d17;;;s15;s11s16d21d22;s12;s1;s2;s3;s4;s5;s6;s7;s8;s14;s14;s15;s23;/rC:-.8675,.4975,0;;-.8675,1.5027,0;3.2457,-2.8785,0;1.5107,-2.8759,0;3.2442,-3.8837,0;1.5092,-3.8811,0;.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;2.3789,-2.3797,0;2.376,-4.3901,0;4.1153,.6178,0;3.2485,.119,0;4.1167,1.6178,0;2.3818,-.3797,0;0,3.0104,0;-.866,3.5104,0;4.9806,.1165,0;.866,3.5104,0;1.3803,-1.3782,0;3.3803,-1.3811,0;4.9835,2.1165,0;2.3803,-1.3797,0;2.3745,-5.3901,0;-1.3001,.2469,0;0,-.5,0;-1.3012,1.7514,0;3.6787,-2.6285,0;1.0784,-2.6247,0;3.6776,-4.133,0;1.0751,-4.1292,0;1.3012,1.7514,0;3.4979,-.3143,0;2.9992,.5524,0;3.6841,1.8684,0;4.9842,2.6165,0;

Duplicates CHEMBL5188176_t0;CHEMBL5188176_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188176_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188176_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188176_t0.sdf

Formula	C₁₄H₁₂ClN₃O₆S
MW	385.78
InChIKey	NJKONZNHPAOMJC-WYUMXYHSNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	38
Number_Heavy_Atoms	25
Number_Rings	2
Number_Bonds	39
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	9
HB_Donor	2
HB_Acceptor	6
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	0.7
logP	3.8352
PSA	144.75
MR	89.2467
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-78.0579
PM7_Total_Energy_ev	-4650.53282
PM7_Electronic_Energy_ev	-34178.01194
PM7_Dipole_Debye	1.53283
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.942
PM7_LUMO_Energy_ev	-1.647
PM7_COSMO_Area_square_ang	333.46
PM7_COSMO_Volue_cubic_ang	401.75
PM7_Electron_Affinity_ev	1.647
PM7_Ionization_Energy_ev	9.942
PM7_Energy_Gap_ev	8.295
PM7_Global_Hardness_ev	4.1475
PM7_Global_Softness_ev	0.24110910186859555
PM7_Chemical_Potential_ev	-5.7945
PM7_Electronigativity_ev	5.7945
PM7_Back_Donation_Energy_ev	-1.036875
PM7_Electrophilicity_ev	4.047767359855334
OPENEYE_Name	2-(~{N}-(4-chlorophenyl)sulfonyl-3-nitro-anilino)ethanehydroxamic acid
SMILES	c1cc(cc(c1)[N+](=O)[O-])N(CC(=O)NO)S(=O)(=O)c2ccc(cc2)Cl
Canonical_SMILES	ONC(=O)CN(S(=O)(=O)c1ccc(cc1)Cl)c1cccc(c1)[N](=O)O
InChI	1/C14H12ClN3O6S/c15-10-4-6-13(7-5-10)25(23,24)17(9-14(19)16-20)11-2-1-3-12(8-11)18(21)22/h1-8,20H,9H2,(H,16,19)/f/h16H
InChI_3D	1S/C14H13ClN3O6S/c15-10-4-6-13(7-5-10)25(23,24)17(9-14(19)16-20)11-2-1-3-12(8-11)18(21)22/h1-8,20H,9H2,(H,16,19)(H,21,22)
AuxInfo	1/1/N:1,2,3,6,7,4,5,8,14,12,9,10,11,13,25,15,16,17,19,23,18,20,21,22,24/E:(4,5)(6,7)(21,22)(23,24)/F:m/E:m/CRV:18.5,25.6/rA:37cCCCCCCCCCCCCCCNNN+O-OOOOOSClHHHHHHHHHHHH/rB:d1;s1;;;d4;s5;;s2d8;d3s8;s4d5;s6d7;;s13;s13;s9s14;s10;s17;d13;d17;;;s15;s11s16d21d22;s12;s1;s2;s3;s4;s5;s6;s7;s8;s14;s14;s15;s23;/rC:-.8675,.4975,0;;-.8675,1.5027,0;3.2457,-2.8785,0;1.5107,-2.8759,0;3.2442,-3.8837,0;1.5092,-3.8811,0;.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;2.3789,-2.3797,0;2.376,-4.3901,0;4.1153,.6178,0;3.2485,.119,0;4.1167,1.6178,0;2.3818,-.3797,0;0,3.0104,0;-.866,3.5104,0;4.9806,.1165,0;.866,3.5104,0;1.3803,-1.3782,0;3.3803,-1.3811,0;4.9835,2.1165,0;2.3803,-1.3797,0;2.3745,-5.3901,0;-1.3001,.2469,0;0,-.5,0;-1.3012,1.7514,0;3.6787,-2.6285,0;1.0784,-2.6247,0;3.6776,-4.133,0;1.0751,-4.1292,0;1.3012,1.7514,0;3.4979,-.3143,0;2.9992,.5524,0;3.6841,1.8684,0;4.9842,2.6165,0;
Duplicates	CHEMBL5188176_t0;CHEMBL5188176_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188176_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188176_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188176_t0.sdf