CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5190879_t1 (2533140)

Formula C₁₆H₁₆N₂O₄S

MW 332.37

InChIKey RYBDMKUNMVDFEU-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 1

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 1.68

logP 4.099

PSA 107.2

MR 87.6599

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -80.44831

PM7_Total_Energy_ev -3910.31663

PM7_Electronic_Energy_ev -25618.81959

PM7_Dipole_Debye 7.61389

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.61

PM7_LUMO_Energy_ev -0.742

PM7_COSMO_Area_square_ang 350.43

PM7_COSMO_Volue_cubic_ang 377.67

PM7_Electron_Affinity_ev 0.742

PM7_Ionization_Energy_ev 9.61

PM7_Energy_Gap_ev 8.868

PM7_Global_Hardness_ev 4.434

PM7_Global_Softness_ev 0.2255299954894001

PM7_Chemical_Potential_ev -5.176

PM7_Electronigativity_ev 5.176

PM7_Back_Donation_Energy_ev -1.1085

PM7_Electrophilicity_ev 3.021084348218313

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

SMILES c1cc(ccc1C(=O)CC=Nc2ccc(cc2)S(=O)(=O)N)OC

Canonical_SMILES COc1ccc(cc1)C(=O)C/C=N/c1ccc(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/h2-9,11H,10H2,1H3,(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/h2-9,11H,10H2,1H3,(H2,17,20,21)/b18-11+

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;;s13;s9s13;;;s10w14;d15;;;s11s16;s12s17d20d21;s1;s2;s3;s4;s5;s6;s7;s8;s13;s13;s14;s16;s16;s16;s17;s17;/rC:-.8675,.4975,0;.8675,.4975,0;4.3287,-1.4975,0;3.4612,-3,0;-.8675,1.5027,0;.8675,1.5027,0;5.1992,-2.0001,0;4.3317,-3.5026,0;;3.4641,-2,0;0,2.0104,0;5.2052,-3.0052,0;.866,-1.5,0;1.7321,-2,0;0,-1,0;-.866,3.5104,0;6.9372,-4.0052,0;2.5981,-1.5,0;-.866,-1.5,0;6.5712,-2.6392,0;5.5712,-4.3712,0;0,3.0104,0;6.0712,-3.5052,0;-1.3001,.2469,0;1.3001,.2469,0;4.328,-.9975,0;3.0278,-3.2494,0;-1.3012,1.7514,0;1.3012,1.7514,0;5.6315,-1.7488,0;4.3303,-4.0026,0;.616,-1.933,0;1.116,-1.067,0;1.7321,-2.5,0;-1.116,3.0774,0;-.616,3.9434,0;-1.299,3.7604,0;7.3702,-3.7552,0;6.9372,-4.5052,0;

Duplicates CHEMBL5190879_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190879_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190879_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190879_t1.sdf

Formula	C₁₆H₁₆N₂O₄S
MW	332.37
InChIKey	RYBDMKUNMVDFEU-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	1
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	1.68
logP	4.099
PSA	107.2
MR	87.6599
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-80.44831
PM7_Total_Energy_ev	-3910.31663
PM7_Electronic_Energy_ev	-25618.81959
PM7_Dipole_Debye	7.61389
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.61
PM7_LUMO_Energy_ev	-0.742
PM7_COSMO_Area_square_ang	350.43
PM7_COSMO_Volue_cubic_ang	377.67
PM7_Electron_Affinity_ev	0.742
PM7_Ionization_Energy_ev	9.61
PM7_Energy_Gap_ev	8.868
PM7_Global_Hardness_ev	4.434
PM7_Global_Softness_ev	0.2255299954894001
PM7_Chemical_Potential_ev	-5.176
PM7_Electronigativity_ev	5.176
PM7_Back_Donation_Energy_ev	-1.1085
PM7_Electrophilicity_ev	3.021084348218313
OPENEYE_Name	4-[(~{E})-[3-(4-methoxyphenyl)-3-oxo-propylidene]amino]benzenesulfonamide
SMILES	c1cc(ccc1C(=O)CC=Nc2ccc(cc2)S(=O)(=O)N)OC
Canonical_SMILES	COc1ccc(cc1)C(=O)C/C=N/c1ccc(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/h2-9,11H,10H2,1H3,(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/h2-9,11H,10H2,1H3,(H2,17,20,21)/b18-11+
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;;s13;s9s13;;;s10w14;d15;;;s11s16;s12s17d20d21;s1;s2;s3;s4;s5;s6;s7;s8;s13;s13;s14;s16;s16;s16;s17;s17;/rC:-.8675,.4975,0;.8675,.4975,0;4.3287,-1.4975,0;3.4612,-3,0;-.8675,1.5027,0;.8675,1.5027,0;5.1992,-2.0001,0;4.3317,-3.5026,0;;3.4641,-2,0;0,2.0104,0;5.2052,-3.0052,0;.866,-1.5,0;1.7321,-2,0;0,-1,0;-.866,3.5104,0;6.9372,-4.0052,0;2.5981,-1.5,0;-.866,-1.5,0;6.5712,-2.6392,0;5.5712,-4.3712,0;0,3.0104,0;6.0712,-3.5052,0;-1.3001,.2469,0;1.3001,.2469,0;4.328,-.9975,0;3.0278,-3.2494,0;-1.3012,1.7514,0;1.3012,1.7514,0;5.6315,-1.7488,0;4.3303,-4.0026,0;.616,-1.933,0;1.116,-1.067,0;1.7321,-2.5,0;-1.116,3.0774,0;-.616,3.9434,0;-1.299,3.7604,0;7.3702,-3.7552,0;6.9372,-4.5052,0;
Duplicates	CHEMBL5190879_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190879_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190879_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190879_t1.sdf