CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5190879_t0 (2533139)

Formula C₁₆H₁₆N₂O₄S

MW 332.37

InChIKey AYBJEFYSKMWAOC-HVXXBKQBNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 39

Number_Heavy_Atoms 23

Number_Rings 2

Number_Bonds 40

Rotat_Bonds 6

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 1.56

logP 4.0052

PSA 106.87

MR 87.2826

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -85.55997

PM7_Total_Energy_ev -3910.5388

PM7_Electronic_Energy_ev -25432.49477

PM7_Dipole_Debye 5.31545

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.045

PM7_LUMO_Energy_ev -0.971

PM7_COSMO_Area_square_ang 351.89

PM7_COSMO_Volue_cubic_ang 375.68

PM7_Electron_Affinity_ev 0.971

PM7_Ionization_Energy_ev 9.045

PM7_Energy_Gap_ev 8.074

PM7_Global_Hardness_ev 4.037

PM7_Global_Softness_ev 0.24770869457517958

PM7_Chemical_Potential_ev -5.008

PM7_Electronigativity_ev 5.008

PM7_Back_Donation_Energy_ev -1.00925

PM7_Electrophilicity_ev 3.1062749566509784

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

SMILES c1cc(ccc1C(=O)C=CNc2ccc(cc2)S(=O)(=O)N)OC

Canonical_SMILES COc1ccc(cc1)C(=O)/C=C/Nc1ccc(cc1)S(=O)(=O)N

InChI 1/C16H16N2O4S/c1-22-14-6-2-12(3-7-14)16(19)10-11-18-13-4-8-15(9-5-13)23(17,20)21/h2-11,18H,1H3,(H2,17,20,21)/f/h17H2

InChI_3D 1S/C16H16N2O4S/c1-22-14-6-2-12(3-7-14)16(19)10-11-18-13-4-8-15(9-5-13)23(17,20)21/h2-11,18H,1H3,(H2,17,20,21)/b11-10+

AuxInfo 1/1/N:16,1,2,3,4,5,6,7,8,13,14,9,10,11,12,15,17,18,19,20,21,22,23/E:(2,3)(4,5)(6,7)(8,9)(20,21)/F:m/E:m/CRV:23.6/rA:39nCCCCCCCCCCCCCCCCNNOOOOSHHHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;s1d2;s3d4;s5d6;s7d8;;w13;s9s13;;;s10s14;d15;;;s11s16;s12s17d20d21;s1;s2;s3;s4;s5;s6;s7;s8;s13;s14;s16;s16;s16;s17;s17;s18;/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;-.866,3.5104,0;1.7321,-8.0104,0;1.7321,-3,0;-.866,-1.5,0;2.7321,-7.0104,0;.7321,-7.0104,0;0,3.0104,0;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;-1.116,3.0774,0;-.616,3.9434,0;-1.299,3.7604,0;2.1651,-8.2604,0;1.299,-8.2604,0;2.1651,-2.75,0;

Duplicates CHEMBL5190879_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190879_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190879_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190879_t0.sdf

Formula	C₁₆H₁₆N₂O₄S
MW	332.37
InChIKey	AYBJEFYSKMWAOC-HVXXBKQBNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	39
Number_Heavy_Atoms	23
Number_Rings	2
Number_Bonds	40
Rotat_Bonds	6
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	1.56
logP	4.0052
PSA	106.87
MR	87.2826
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-85.55997
PM7_Total_Energy_ev	-3910.5388
PM7_Electronic_Energy_ev	-25432.49477
PM7_Dipole_Debye	5.31545
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.045
PM7_LUMO_Energy_ev	-0.971
PM7_COSMO_Area_square_ang	351.89
PM7_COSMO_Volue_cubic_ang	375.68
PM7_Electron_Affinity_ev	0.971
PM7_Ionization_Energy_ev	9.045
PM7_Energy_Gap_ev	8.074
PM7_Global_Hardness_ev	4.037
PM7_Global_Softness_ev	0.24770869457517958
PM7_Chemical_Potential_ev	-5.008
PM7_Electronigativity_ev	5.008
PM7_Back_Donation_Energy_ev	-1.00925
PM7_Electrophilicity_ev	3.1062749566509784
OPENEYE_Name	4-[[(~{E})-3-(4-methoxyphenyl)-3-oxo-prop-1-enyl]amino]benzenesulfonamide
SMILES	c1cc(ccc1C(=O)C=CNc2ccc(cc2)S(=O)(=O)N)OC
Canonical_SMILES	COc1ccc(cc1)C(=O)/C=C/Nc1ccc(cc1)S(=O)(=O)N
InChI	1/C16H16N2O4S/c1-22-14-6-2-12(3-7-14)16(19)10-11-18-13-4-8-15(9-5-13)23(17,20)21/h2-11,18H,1H3,(H2,17,20,21)/f/h17H2
InChI_3D	1S/C16H16N2O4S/c1-22-14-6-2-12(3-7-14)16(19)10-11-18-13-4-8-15(9-5-13)23(17,20)21/h2-11,18H,1H3,(H2,17,20,21)/b11-10+
AuxInfo	1/1/N:16,1,2,3,4,5,6,7,8,13,14,9,10,11,12,15,17,18,19,20,21,22,23/E:(2,3)(4,5)(6,7)(8,9)(20,21)/F:m/E:m/CRV:23.6/rA:39nCCCCCCCCCCCCCCCCNNOOOOSHHHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;s1d2;s3d4;s5d6;s7d8;;w13;s9s13;;;s10s14;d15;;;s11s16;s12s17d20d21;s1;s2;s3;s4;s5;s6;s7;s8;s13;s14;s16;s16;s16;s17;s17;s18;/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;-.866,3.5104,0;1.7321,-8.0104,0;1.7321,-3,0;-.866,-1.5,0;2.7321,-7.0104,0;.7321,-7.0104,0;0,3.0104,0;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;-1.116,3.0774,0;-.616,3.9434,0;-1.299,3.7604,0;2.1651,-8.2604,0;1.299,-8.2604,0;2.1651,-2.75,0;
Duplicates	CHEMBL5190879_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190879_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190879_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190879_t0.sdf