CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5190308_p0_t0 (2532508)

Formula C₁₆H₁₂N₂O₂S

MW 296.34

InChIKey XQQJUMHWNSXXKJ-HVXXBKQBNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 33

Number_Heavy_Atoms 21

Number_Rings 3

Number_Bonds 35

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 3.3

logP 3.5438

PSA 89.98

MR 88.0584

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 27.7984

PM7_Total_Energy_ev -3265.27767

PM7_Electronic_Energy_ev -21653.35444

PM7_Dipole_Debye 5.29737

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.055

PM7_LUMO_Energy_ev -1.31

PM7_COSMO_Area_square_ang 305.85

PM7_COSMO_Volue_cubic_ang 340.7

PM7_Electron_Affinity_ev 1.31

PM7_Ionization_Energy_ev 9.055

PM7_Energy_Gap_ev 7.745

PM7_Global_Hardness_ev 3.8725

PM7_Global_Softness_ev 0.2582311168495804

PM7_Chemical_Potential_ev -5.1825

PM7_Electronigativity_ev 5.1825

PM7_Back_Donation_Energy_ev -0.968125

PM7_Electrophilicity_ev 3.4678252098127826

OPENEYE_Name (5~{E})-2-amino-5-[(4-phenoxyphenyl)methylene]thiazol-4-one

SMILES c1ccc(cc1)Oc2ccc(cc2)C=C3C(=O)N=C(S3)N

Canonical_SMILES NC1=NC(=O)/C(=Cc2ccc(cc2)Oc2ccccc2)/S1

InChI 1/C16H12N2O2S/c17-16-18-15(19)14(21-16)10-11-6-8-13(9-7-11)20-12-4-2-1-3-5-12/h1-10H,(H2,17,18,19)/f/h17H2

InChI_3D 1S/C16H12N2O2S/c17-16-18-15(19)14(21-16)10-11-6-8-13(9-7-11)20-12-4-2-1-3-5-12/h1-10H,(H2,17,18,19)/b14-10+

AuxInfo 1/1/N:1,2,3,6,7,4,5,8,9,16,10,11,12,13,14,15,18,17,19,20,21/E:(2,3)(4,5)(6,7)(8,9)/F:m/E:m/rA:33nCCCCCCCCCCCCCCCCNNOOSHHHHHHHHHHHH/rB:d1;s1;;;s2;d3;d4;s5;s4d5;d6s7;s8d9;;s13;;s10w13;s14d15;s15;d14;s11s12;s13s15;s1;s2;s3;s4;s5;s6;s7;s8;s9;s16;s18;s18;/rC:.7006,7.7003,0;.9117,6.7228,0;-.2498,8.0117,0;-2.4181,2.5445,0;-.7211,2.9059,0;.1649,6.0499,0;-.9965,7.3388,0;-2.6274,3.5277,0;-.9305,3.8891,0;-1.466,2.2386,0;-.7929,6.3545,0;-1.8847,4.2049,0;-.3065,.9519,0;;1.3131,.9519,0;-1.2577,1.2606,0;1.0014,0,0;2.2646,1.2597,0;-.5889,-.8082,0;-2.093,5.183,0;.5007,1.5426,0;1.072,8.035,0;1.3875,6.5691,0;-.3532,8.5009,0;-2.789,2.2093,0;-.2458,2.7509,0;.2705,5.5612,0;-1.4716,7.4945,0;-3.1035,3.6806,0;-.5581,4.2227,0;-1.6291,.9258,0;2.3692,1.7486,0;2.6357,.9246,0;

Duplicates CHEMBL5190308_p0_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190308_p0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190308_p0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190308_p0_t0.sdf

Formula	C₁₆H₁₂N₂O₂S
MW	296.34
InChIKey	XQQJUMHWNSXXKJ-HVXXBKQBNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	33
Number_Heavy_Atoms	21
Number_Rings	3
Number_Bonds	35
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	3.3
logP	3.5438
PSA	89.98
MR	88.0584
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	27.7984
PM7_Total_Energy_ev	-3265.27767
PM7_Electronic_Energy_ev	-21653.35444
PM7_Dipole_Debye	5.29737
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.055
PM7_LUMO_Energy_ev	-1.31
PM7_COSMO_Area_square_ang	305.85
PM7_COSMO_Volue_cubic_ang	340.7
PM7_Electron_Affinity_ev	1.31
PM7_Ionization_Energy_ev	9.055
PM7_Energy_Gap_ev	7.745
PM7_Global_Hardness_ev	3.8725
PM7_Global_Softness_ev	0.2582311168495804
PM7_Chemical_Potential_ev	-5.1825
PM7_Electronigativity_ev	5.1825
PM7_Back_Donation_Energy_ev	-0.968125
PM7_Electrophilicity_ev	3.4678252098127826
OPENEYE_Name	(5~{E})-2-amino-5-[(4-phenoxyphenyl)methylene]thiazol-4-one
SMILES	c1ccc(cc1)Oc2ccc(cc2)C=C3C(=O)N=C(S3)N
Canonical_SMILES	NC1=NC(=O)/C(=Cc2ccc(cc2)Oc2ccccc2)/S1
InChI	1/C16H12N2O2S/c17-16-18-15(19)14(21-16)10-11-6-8-13(9-7-11)20-12-4-2-1-3-5-12/h1-10H,(H2,17,18,19)/f/h17H2
InChI_3D	1S/C16H12N2O2S/c17-16-18-15(19)14(21-16)10-11-6-8-13(9-7-11)20-12-4-2-1-3-5-12/h1-10H,(H2,17,18,19)/b14-10+
AuxInfo	1/1/N:1,2,3,6,7,4,5,8,9,16,10,11,12,13,14,15,18,17,19,20,21/E:(2,3)(4,5)(6,7)(8,9)/F:m/E:m/rA:33nCCCCCCCCCCCCCCCCNNOOSHHHHHHHHHHHH/rB:d1;s1;;;s2;d3;d4;s5;s4d5;d6s7;s8d9;;s13;;s10w13;s14d15;s15;d14;s11s12;s13s15;s1;s2;s3;s4;s5;s6;s7;s8;s9;s16;s18;s18;/rC:.7006,7.7003,0;.9117,6.7228,0;-.2498,8.0117,0;-2.4181,2.5445,0;-.7211,2.9059,0;.1649,6.0499,0;-.9965,7.3388,0;-2.6274,3.5277,0;-.9305,3.8891,0;-1.466,2.2386,0;-.7929,6.3545,0;-1.8847,4.2049,0;-.3065,.9519,0;;1.3131,.9519,0;-1.2577,1.2606,0;1.0014,0,0;2.2646,1.2597,0;-.5889,-.8082,0;-2.093,5.183,0;.5007,1.5426,0;1.072,8.035,0;1.3875,6.5691,0;-.3532,8.5009,0;-2.789,2.2093,0;-.2458,2.7509,0;.2705,5.5612,0;-1.4716,7.4945,0;-3.1035,3.6806,0;-.5581,4.2227,0;-1.6291,.9258,0;2.3692,1.7486,0;2.6357,.9246,0;
Duplicates	CHEMBL5190308_p0_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190308_p0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190308_p0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190308_p0_t0.sdf