CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5187904_t0 (2529846)

Formula C₁₅H₁₃N₃O₅S

MW 347.34

InChIKey XOYJWBOEURENBY-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 -48.50418

PM7_Total_Energy_ev -4225.93739

PM7_Electronic_Energy_ev -26872.69235

PM7_Dipole_Debye 5.2519

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.391

PM7_LUMO_Energy_ev -1.76

PM7_COSMO_Area_square_ang 351.03

PM7_COSMO_Volue_cubic_ang 374.68

PM7_Electron_Affinity_ev 1.76

PM7_Ionization_Energy_ev 9.391

PM7_Energy_Gap_ev 7.631

PM7_Global_Hardness_ev 3.8155

PM7_Global_Softness_ev 0.2620888481195125

PM7_Chemical_Potential_ev -5.5755

PM7_Electronigativity_ev 5.5755

PM7_Back_Donation_Energy_ev -0.953875

PM7_Electrophilicity_ev 4.073673207967501

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

SMILES c1cc(ccc1C(=O)C=CNc2ccc(cc2)S(=O)(=O)N)[N+](=O)[O-]

Canonical_SMILES O=C(c1ccc(cc1)[N](=O)O)/C=C/Nc1ccc(cc1)S(=O)(=O)N

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

InChI_3D 1S/C15H14N3O5S/c16-24(22,23)14-7-3-12(4-8-14)17-10-9-15(19)11-1-5-13(6-2-11)18(20)21/h1-10,17H,(H,20,21)(H2,16,22,23)/b10-9+

AuxInfo 1/1/N:1,2,3,4,5,6,7,8,13,14,9,10,11,12,15,16,17,18,20,19,21,22,23,24/E:(1,2)(3,4)(5,6)(7,8)(20,21)(22,23)/F:m/E:m/CRV:18.5,24.6/rA:37nCCCCCCCCCCCCCCCNNN+O-OOOOSHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;s1d2;s3d4;s5d6;s7d8;;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;.8675,.4975,0;2.5996,-4.4975,0;.8646,-4.4975,0;-.8675,1.5027,0;.8675,1.5027,0;2.5996,-5.5027,0;.8646,-5.5027,0;;1.7321,-4,0;0,2.0104,0;1.7321,-6.0104,0;.866,-1.5,0;.866,-2.5,0;0,-1,0;1.7321,-8.0104,0;1.7321,-3,0;0,3.0104,0;-.866,3.5104,0;-.866,-1.5,0;.866,3.5104,0;2.7321,-7.0104,0;.7321,-7.0104,0;1.7321,-7.0104,0;-1.3001,.2469,0;1.3001,.2469,0;3.0322,-4.2469,0;.4319,-4.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;3.0333,-5.7514,0;.4308,-5.7514,0;1.299,-1.25,0;.433,-2.75,0;2.1651,-8.2604,0;1.299,-8.2604,0;2.1651,-2.75,0;

Duplicates CHEMBL5187904_t0;CHEMBL5187904_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187904_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187904_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187904_t0.sdf

Formula	C₁₅H₁₃N₃O₅S
MW	347.34
InChIKey	XOYJWBOEURENBY-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	-48.50418
PM7_Total_Energy_ev	-4225.93739
PM7_Electronic_Energy_ev	-26872.69235
PM7_Dipole_Debye	5.2519
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.391
PM7_LUMO_Energy_ev	-1.76
PM7_COSMO_Area_square_ang	351.03
PM7_COSMO_Volue_cubic_ang	374.68
PM7_Electron_Affinity_ev	1.76
PM7_Ionization_Energy_ev	9.391
PM7_Energy_Gap_ev	7.631
PM7_Global_Hardness_ev	3.8155
PM7_Global_Softness_ev	0.2620888481195125
PM7_Chemical_Potential_ev	-5.5755
PM7_Electronigativity_ev	5.5755
PM7_Back_Donation_Energy_ev	-0.953875
PM7_Electrophilicity_ev	4.073673207967501
OPENEYE_Name	4-[[(~{E})-3-(4-nitrophenyl)-3-oxo-prop-1-enyl]amino]benzenesulfonamide
SMILES	c1cc(ccc1C(=O)C=CNc2ccc(cc2)S(=O)(=O)N)[N+](=O)[O-]
Canonical_SMILES	O=C(c1ccc(cc1)[N](=O)O)/C=C/Nc1ccc(cc1)S(=O)(=O)N
InChI	1/C15H13N3O5S/c16-24(22,23)14-7-3-12(4-8-14)17-10-9-15(19)11-1-5-13(6-2-11)18(20)21/h1-10,17H,(H2,16,22,23)/f/h16H2
InChI_3D	1S/C15H14N3O5S/c16-24(22,23)14-7-3-12(4-8-14)17-10-9-15(19)11-1-5-13(6-2-11)18(20)21/h1-10,17H,(H,20,21)(H2,16,22,23)/b10-9+
AuxInfo	1/1/N:1,2,3,4,5,6,7,8,13,14,9,10,11,12,15,16,17,18,20,19,21,22,23,24/E:(1,2)(3,4)(5,6)(7,8)(20,21)(22,23)/F:m/E:m/CRV:18.5,24.6/rA:37nCCCCCCCCCCCCCCCNNN+O-OOOOSHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;s1d2;s3d4;s5d6;s7d8;;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;.8675,.4975,0;2.5996,-4.4975,0;.8646,-4.4975,0;-.8675,1.5027,0;.8675,1.5027,0;2.5996,-5.5027,0;.8646,-5.5027,0;;1.7321,-4,0;0,2.0104,0;1.7321,-6.0104,0;.866,-1.5,0;.866,-2.5,0;0,-1,0;1.7321,-8.0104,0;1.7321,-3,0;0,3.0104,0;-.866,3.5104,0;-.866,-1.5,0;.866,3.5104,0;2.7321,-7.0104,0;.7321,-7.0104,0;1.7321,-7.0104,0;-1.3001,.2469,0;1.3001,.2469,0;3.0322,-4.2469,0;.4319,-4.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;3.0333,-5.7514,0;.4308,-5.7514,0;1.299,-1.25,0;.433,-2.75,0;2.1651,-8.2604,0;1.299,-8.2604,0;2.1651,-2.75,0;
Duplicates	CHEMBL5187904_t0;CHEMBL5187904_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187904_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187904_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187904_t0.sdf