CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5197943_t0 (2540848)

Formula C₁₇H₁₉N₃O₆S

MW 393.41

InChIKey YHMXFDVOKIEIPD-GPQMBLKYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 47

Number_Heavy_Atoms 27

Number_Rings 2

Number_Bonds 48

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 0.97

logP 4.107

PSA 144.75

MR 99.1347

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -99.50666

PM7_Total_Energy_ev -4847.44287

PM7_Electronic_Energy_ev -39648.82554

PM7_Dipole_Debye 4.11334

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.677

PM7_LUMO_Energy_ev -1.484

PM7_COSMO_Area_square_ang 350.3

PM7_COSMO_Volue_cubic_ang 443.61

PM7_Electron_Affinity_ev 1.484

PM7_Ionization_Energy_ev 9.677

PM7_Energy_Gap_ev 8.193

PM7_Global_Hardness_ev 4.0965

PM7_Global_Softness_ev 0.24411082631514708

PM7_Chemical_Potential_ev -5.5805

PM7_Electronigativity_ev 5.5805

PM7_Back_Donation_Energy_ev -1.024125

PM7_Electrophilicity_ev 3.8010472659587453

OPENEYE_Name 2-(3-nitro-~{N}-(2,4,6-trimethylphenyl)sulfonyl-anilino)ethanehydroxamic acid

SMILES c1cc(cc(c1)[N+](=O)[O-])N(CC(=O)NO)S(=O)(=O)c2c(cc(cc2C)C)C

Canonical_SMILES ONC(=O)CN(S(=O)(=O)c1c(C)cc(cc1C)C)c1cccc(c1)[N](=O)O

InChI 1/C17H19N3O6S/c1-11-7-12(2)17(13(3)8-11)27(25,26)19(10-16(21)18-22)14-5-4-6-15(9-14)20(23)24/h4-9,22H,10H2,1-3H3,(H,18,21)/f/h18H

InChI_3D 1S/C17H20N3O6S/c1-11-7-12(2)17(13(3)8-11)27(25,26)19(10-16(21)18-22)14-5-4-6-15(9-14)20(23)24/h4-9,22H,10H2,1-3H3,(H,18,21)(H,23,24)

AuxInfo 1/1/N:14,15,16,1,2,3,4,5,6,17,7,8,9,10,11,13,12,18,19,20,22,26,21,23,24,25,27/E:(2,3)(7,8)(12,13)(23,24)(25,26)/F:m/E:m/CRV:20.5,27.6/rA:46cCCCCCCCCCCCCCCCCCNNN+O-OOOOOSHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;d4s5;s4;d5;s2d6;d3s6;d8s9;;s7;s8;s9;s13;s13;s10s17;s11;s20;d13;d20;;;s18;s12s19d24d25;s1;s2;s3;s4;s5;s6;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s18;s26;/rC:-.8675,.4975,0;;-.8675,1.5027,0;2.5952,-3.5179,0;.8602,-3.5154,0;.8675,1.5027,0;1.727,-4.0142,0;2.5967,-2.5127,0;.8617,-2.5102,0;.8675,.4975,0;0,2.0104,0;1.7299,-2.0038,0;3.4663,.9937,0;1.7255,-5.0142,0;3.4649,-2.0165,0;-.6552,-1.6375,0;2.5995,.495,0;3.4677,1.9937,0;1.7328,-.0038,0;0,3.0104,0;-.866,3.5104,0;4.3316,.4925,0;.866,3.5104,0;2.7313,-1.0052,0;.7314,-1.0023,0;4.3345,2.4925,0;1.7313,-1.0038,0;-1.3001,.2469,0;0,-.5,0;-1.3012,1.7514,0;3.0275,-3.7692,0;.4272,-3.7654,0;1.3012,1.7514,0;1.2255,-5.0134,0;2.2255,-5.0149,0;1.7248,-5.5141,0;3.2168,-1.5824,0;3.713,-2.4506,0;3.899,-1.7684,0;-.4058,-1.2041,0;-.9045,-2.0709,0;-1.0886,-1.3881,0;2.8489,.0616,0;2.3502,.9284,0;3.0351,2.2444,0;4.3352,2.9925,0;

Duplicates CHEMBL5197943_t0;CHEMBL5197943_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197943_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197943_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197943_t0.sdf

Formula	C₁₇H₁₉N₃O₆S
MW	393.41
InChIKey	YHMXFDVOKIEIPD-GPQMBLKYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	47
Number_Heavy_Atoms	27
Number_Rings	2
Number_Bonds	48
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	0.97
logP	4.107
PSA	144.75
MR	99.1347
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-99.50666
PM7_Total_Energy_ev	-4847.44287
PM7_Electronic_Energy_ev	-39648.82554
PM7_Dipole_Debye	4.11334
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.677
PM7_LUMO_Energy_ev	-1.484
PM7_COSMO_Area_square_ang	350.3
PM7_COSMO_Volue_cubic_ang	443.61
PM7_Electron_Affinity_ev	1.484
PM7_Ionization_Energy_ev	9.677
PM7_Energy_Gap_ev	8.193
PM7_Global_Hardness_ev	4.0965
PM7_Global_Softness_ev	0.24411082631514708
PM7_Chemical_Potential_ev	-5.5805
PM7_Electronigativity_ev	5.5805
PM7_Back_Donation_Energy_ev	-1.024125
PM7_Electrophilicity_ev	3.8010472659587453
OPENEYE_Name	2-(3-nitro-~{N}-(2,4,6-trimethylphenyl)sulfonyl-anilino)ethanehydroxamic acid
SMILES	c1cc(cc(c1)[N+](=O)[O-])N(CC(=O)NO)S(=O)(=O)c2c(cc(cc2C)C)C
Canonical_SMILES	ONC(=O)CN(S(=O)(=O)c1c(C)cc(cc1C)C)c1cccc(c1)[N](=O)O
InChI	1/C17H19N3O6S/c1-11-7-12(2)17(13(3)8-11)27(25,26)19(10-16(21)18-22)14-5-4-6-15(9-14)20(23)24/h4-9,22H,10H2,1-3H3,(H,18,21)/f/h18H
InChI_3D	1S/C17H20N3O6S/c1-11-7-12(2)17(13(3)8-11)27(25,26)19(10-16(21)18-22)14-5-4-6-15(9-14)20(23)24/h4-9,22H,10H2,1-3H3,(H,18,21)(H,23,24)
AuxInfo	1/1/N:14,15,16,1,2,3,4,5,6,17,7,8,9,10,11,13,12,18,19,20,22,26,21,23,24,25,27/E:(2,3)(7,8)(12,13)(23,24)(25,26)/F:m/E:m/CRV:20.5,27.6/rA:46cCCCCCCCCCCCCCCCCCNNN+O-OOOOOSHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;d4s5;s4;d5;s2d6;d3s6;d8s9;;s7;s8;s9;s13;s13;s10s17;s11;s20;d13;d20;;;s18;s12s19d24d25;s1;s2;s3;s4;s5;s6;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s18;s26;/rC:-.8675,.4975,0;;-.8675,1.5027,0;2.5952,-3.5179,0;.8602,-3.5154,0;.8675,1.5027,0;1.727,-4.0142,0;2.5967,-2.5127,0;.8617,-2.5102,0;.8675,.4975,0;0,2.0104,0;1.7299,-2.0038,0;3.4663,.9937,0;1.7255,-5.0142,0;3.4649,-2.0165,0;-.6552,-1.6375,0;2.5995,.495,0;3.4677,1.9937,0;1.7328,-.0038,0;0,3.0104,0;-.866,3.5104,0;4.3316,.4925,0;.866,3.5104,0;2.7313,-1.0052,0;.7314,-1.0023,0;4.3345,2.4925,0;1.7313,-1.0038,0;-1.3001,.2469,0;0,-.5,0;-1.3012,1.7514,0;3.0275,-3.7692,0;.4272,-3.7654,0;1.3012,1.7514,0;1.2255,-5.0134,0;2.2255,-5.0149,0;1.7248,-5.5141,0;3.2168,-1.5824,0;3.713,-2.4506,0;3.899,-1.7684,0;-.4058,-1.2041,0;-.9045,-2.0709,0;-1.0886,-1.3881,0;2.8489,.0616,0;2.3502,.9284,0;3.0351,2.2444,0;4.3352,2.9925,0;
Duplicates	CHEMBL5197943_t0;CHEMBL5197943_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197943_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197943_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197943_t0.sdf