CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5189073_t0 (2531104)

Formula C₁₅H₁₃N₃O₅S

MW 347.34

InChIKey JLNSNXWIZOYTBT-ZHLVXTBQNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 38

Number_Heavy_Atoms 24

Number_Rings 2

Number_Bonds 39

Rotat_Bonds 5

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 8

HB_Donor 2

HB_Acceptor 5

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 0

logP 4.3194

PSA 147.3

MR 88.0321

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -46.81007

PM7_Total_Energy_ev -4225.85779

PM7_Electronic_Energy_ev -27050.07777

PM7_Dipole_Debye 6.08584

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.25

PM7_LUMO_Energy_ev -1.708

PM7_COSMO_Area_square_ang 351.05

PM7_COSMO_Volue_cubic_ang 375

PM7_Electron_Affinity_ev 1.708

PM7_Ionization_Energy_ev 9.25

PM7_Energy_Gap_ev 7.542

PM7_Global_Hardness_ev 3.771

PM7_Global_Softness_ev 0.26518164942985945

PM7_Chemical_Potential_ev -5.479

PM7_Electronigativity_ev 5.479

PM7_Back_Donation_Energy_ev -0.94275

PM7_Electrophilicity_ev 3.9803024396711746

OPENEYE_Name 3-[[(~{E})-3-(4-nitrophenyl)-3-oxo-prop-1-enyl]amino]benzenesulfonamide

SMILES c1cc(cc(c1)S(=O)(=O)N)NC=CC(=O)c2ccc(cc2)[N+](=O)[O-]

Canonical_SMILES O=C(c1ccc(cc1)[N](=O)O)/C=C/Nc1cccc(c1)S(=O)(=O)N

InChI 1/C15H13N3O5S/c16-24(22,23)14-3-1-2-12(10-14)17-9-8-15(19)11-4-6-13(7-5-11)18(20)21/h1-10,17H,(H2,16,22,23)/f/h16H2

InChI_3D 1S/C15H14N3O5S/c16-24(22,23)14-3-1-2-12(10-14)17-9-8-15(19)11-4-6-13(7-5-11)18(20)21/h1-10,17H,(H,20,21)(H2,16,22,23)/b9-8+

AuxInfo 1/1/N:1,4,7,2,3,5,6,13,14,8,9,10,11,12,15,16,17,18,20,19,21,22,23,24/E:(4,5)(6,7)(20,21)(22,23)/F:m/E:m/CRV:18.5,24.6/rA:37nCCCCCCCCCCCCCCCNNN+O-OOOOSHHHHHHHHHHHHH/rB:;;d1;d2;s3;s1;;s2d3;s4d8;s5d6;d7s8;;w13;s9s13;;s10s14;s11;s18;d15;d18;;;s12s16d22d23;s1;s2;s3;s4;s5;s6;s7;s8;s13;s14;s16;s16;s17;/rC:-.8675,.4975,0;6.0622,.4925,0;5.1925,-1.0088,0;;6.932,-.0114,0;6.0623,-1.5127,0;-.8675,1.5027,0;.8675,1.5027,0;5.1969,-.0088,0;.8675,.4975,0;6.9365,-1.0165,0;0,2.0104,0;3.4648,-.0063,0;2.5995,.495,0;4.3316,.4925,0;0,4.0104,0;1.7328,-.0038,0;7.8018,-1.5178,0;8.6685,-1.019,0;4.333,1.4925,0;7.8003,-2.5178,0;-1,3.0104,0;1,3.0104,0;0,3.0104,0;-1.3001,.2469,0;6.0622,.9925,0;4.7588,-1.2575,0;0,-.5,0;7.3647,.2393,0;6.0601,-2.0127,0;-1.3012,1.7514,0;1.3012,1.7514,0;3.4641,-.5063,0;2.6003,.995,0;-.433,4.2604,0;.433,4.2604,0;1.7321,-.5038,0;

Duplicates CHEMBL5189073_t0;CHEMBL5189073_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189073_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189073_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189073_t0.sdf

Formula	C₁₅H₁₃N₃O₅S
MW	347.34
InChIKey	JLNSNXWIZOYTBT-ZHLVXTBQNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	38
Number_Heavy_Atoms	24
Number_Rings	2
Number_Bonds	39
Rotat_Bonds	5
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	8
HB_Donor	2
HB_Acceptor	5
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	0
logP	4.3194
PSA	147.3
MR	88.0321
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-46.81007
PM7_Total_Energy_ev	-4225.85779
PM7_Electronic_Energy_ev	-27050.07777
PM7_Dipole_Debye	6.08584
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.25
PM7_LUMO_Energy_ev	-1.708
PM7_COSMO_Area_square_ang	351.05
PM7_COSMO_Volue_cubic_ang	375
PM7_Electron_Affinity_ev	1.708
PM7_Ionization_Energy_ev	9.25
PM7_Energy_Gap_ev	7.542
PM7_Global_Hardness_ev	3.771
PM7_Global_Softness_ev	0.26518164942985945
PM7_Chemical_Potential_ev	-5.479
PM7_Electronigativity_ev	5.479
PM7_Back_Donation_Energy_ev	-0.94275
PM7_Electrophilicity_ev	3.9803024396711746
OPENEYE_Name	3-[[(~{E})-3-(4-nitrophenyl)-3-oxo-prop-1-enyl]amino]benzenesulfonamide
SMILES	c1cc(cc(c1)S(=O)(=O)N)NC=CC(=O)c2ccc(cc2)[N+](=O)[O-]
Canonical_SMILES	O=C(c1ccc(cc1)[N](=O)O)/C=C/Nc1cccc(c1)S(=O)(=O)N
InChI	1/C15H13N3O5S/c16-24(22,23)14-3-1-2-12(10-14)17-9-8-15(19)11-4-6-13(7-5-11)18(20)21/h1-10,17H,(H2,16,22,23)/f/h16H2
InChI_3D	1S/C15H14N3O5S/c16-24(22,23)14-3-1-2-12(10-14)17-9-8-15(19)11-4-6-13(7-5-11)18(20)21/h1-10,17H,(H,20,21)(H2,16,22,23)/b9-8+
AuxInfo	1/1/N:1,4,7,2,3,5,6,13,14,8,9,10,11,12,15,16,17,18,20,19,21,22,23,24/E:(4,5)(6,7)(20,21)(22,23)/F:m/E:m/CRV:18.5,24.6/rA:37nCCCCCCCCCCCCCCCNNN+O-OOOOSHHHHHHHHHHHHH/rB:;;d1;d2;s3;s1;;s2d3;s4d8;s5d6;d7s8;;w13;s9s13;;s10s14;s11;s18;d15;d18;;;s12s16d22d23;s1;s2;s3;s4;s5;s6;s7;s8;s13;s14;s16;s16;s17;/rC:-.8675,.4975,0;6.0622,.4925,0;5.1925,-1.0088,0;;6.932,-.0114,0;6.0623,-1.5127,0;-.8675,1.5027,0;.8675,1.5027,0;5.1969,-.0088,0;.8675,.4975,0;6.9365,-1.0165,0;0,2.0104,0;3.4648,-.0063,0;2.5995,.495,0;4.3316,.4925,0;0,4.0104,0;1.7328,-.0038,0;7.8018,-1.5178,0;8.6685,-1.019,0;4.333,1.4925,0;7.8003,-2.5178,0;-1,3.0104,0;1,3.0104,0;0,3.0104,0;-1.3001,.2469,0;6.0622,.9925,0;4.7588,-1.2575,0;0,-.5,0;7.3647,.2393,0;6.0601,-2.0127,0;-1.3012,1.7514,0;1.3012,1.7514,0;3.4641,-.5063,0;2.6003,.995,0;-.433,4.2604,0;.433,4.2604,0;1.7321,-.5038,0;
Duplicates	CHEMBL5189073_t0;CHEMBL5189073_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189073_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189073_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189073_t0.sdf