CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5193038 (2535494)

Formula C₁₈H₁₆N₂O₂S

MW 324.4

InChIKey MQCZVACSHKSREX-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 39

Number_Heavy_Atoms 23

Number_Rings 3

Number_Bonds 41

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 3.33

logP 4.1007

PSA 81.67

MR 93.6545

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 1.94062

PM7_Total_Energy_ev -3565.71375

PM7_Electronic_Energy_ev -26958.93002

PM7_Dipole_Debye 2.99239

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.669

PM7_LUMO_Energy_ev -1.18

PM7_COSMO_Area_square_ang 316.96

PM7_COSMO_Volue_cubic_ang 383.59

PM7_Electron_Affinity_ev 1.18

PM7_Ionization_Energy_ev 8.669

PM7_Energy_Gap_ev 7.489

PM7_Global_Hardness_ev 3.7445

PM7_Global_Softness_ev 0.2670583522499666

PM7_Chemical_Potential_ev -4.9245

PM7_Electronigativity_ev 4.9245

PM7_Back_Donation_Energy_ev -0.936125

PM7_Electrophilicity_ev 3.238176024836427

OPENEYE_Name 2-(4-hydroxyphenyl)-~{N}-methyl-~{N}-(o-tolyl)thiazole-4-carboxamide

SMILES c1ccc(c(c1)C)N(C(=O)c2csc(n2)c3ccc(cc3)O)C

Canonical_SMILES Oc1ccc(cc1)c1scc(n1)C(=O)N(c1ccccc1C)C

InChI 1/C18H16N2O2S/c1-12-5-3-4-6-16(12)20(2)18(22)15-11-23-17(19-15)13-7-9-14(21)10-8-13/h3-11,21H,1-2H3

InChI_3D 1S/C18H16N2O2S/c1-12-5-3-4-6-16(12)20(2)18(22)15-11-23-17(19-15)13-7-9-14(21)10-8-13/h3-11,21H,1-2H3

AuxInfo 1/0/N:17,18,1,2,5,6,3,4,7,8,9,11,10,13,14,12,15,16,19,20,22,21,23/E:(7,8)(9,10)/rA:39nCCCCCCCCCCCCCCCCCCNNOOSHHHHHHHHHHHHHHHH/rB:d1;;;s1;s2;d3;s4;;s3d4;d5;d6s11;s7d8;d9;s10;s14;s11;;s14d15;s12s16s18;d16;s13;s9s15;s1;s2;s3;s4;s5;s6;s7;s8;s9;s17;s17;s17;s18;s18;s18;s22;/rC:-3.3559,-3.1355,0;-2.3618,-3.2442,0;2.4709,2.2382,0;3.0049,.5874,0;-3.7641,-2.2226,0;-1.7699,-2.4318,0;3.4274,2.5475,0;3.9613,.8967,0;-.3065,.9519,0;2.2646,1.2597,0;-3.1722,-1.4101,0;-2.1721,-1.5106,0;4.1774,1.8784,0;;1.3131,.9519,0;-.5889,-.8082,0;-3.8866,.1874,0;-1.9888,.2117,0;1.0014,0,0;-1.5832,-.7024,0;-.1833,-1.7223,0;5.1289,2.1861,0;.5007,1.5426,0;-3.6504,-3.5396,0;-2.1597,-3.7016,0;2.0993,2.5727,0;2.8996,.0986,0;-4.2614,-2.1704,0;-1.2729,-2.4862,0;3.5305,3.0368,0;4.3314,.5606,0;-.7821,1.1062,0;-4.343,-.0167,0;-3.4302,.3915,0;-4.0907,.6439,0;-1.5317,.4145,0;-2.4458,.0089,0;-2.1915,.6687,0;5.2335,2.6751,0;

Duplicates CHEMBL5193038

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193038.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193038.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193038.sdf

Formula	C₁₈H₁₆N₂O₂S
MW	324.4
InChIKey	MQCZVACSHKSREX-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	39
Number_Heavy_Atoms	23
Number_Rings	3
Number_Bonds	41
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	3.33
logP	4.1007
PSA	81.67
MR	93.6545
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	1.94062
PM7_Total_Energy_ev	-3565.71375
PM7_Electronic_Energy_ev	-26958.93002
PM7_Dipole_Debye	2.99239
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.669
PM7_LUMO_Energy_ev	-1.18
PM7_COSMO_Area_square_ang	316.96
PM7_COSMO_Volue_cubic_ang	383.59
PM7_Electron_Affinity_ev	1.18
PM7_Ionization_Energy_ev	8.669
PM7_Energy_Gap_ev	7.489
PM7_Global_Hardness_ev	3.7445
PM7_Global_Softness_ev	0.2670583522499666
PM7_Chemical_Potential_ev	-4.9245
PM7_Electronigativity_ev	4.9245
PM7_Back_Donation_Energy_ev	-0.936125
PM7_Electrophilicity_ev	3.238176024836427
OPENEYE_Name	2-(4-hydroxyphenyl)-~{N}-methyl-~{N}-(o-tolyl)thiazole-4-carboxamide
SMILES	c1ccc(c(c1)C)N(C(=O)c2csc(n2)c3ccc(cc3)O)C
Canonical_SMILES	Oc1ccc(cc1)c1scc(n1)C(=O)N(c1ccccc1C)C
InChI	1/C18H16N2O2S/c1-12-5-3-4-6-16(12)20(2)18(22)15-11-23-17(19-15)13-7-9-14(21)10-8-13/h3-11,21H,1-2H3
InChI_3D	1S/C18H16N2O2S/c1-12-5-3-4-6-16(12)20(2)18(22)15-11-23-17(19-15)13-7-9-14(21)10-8-13/h3-11,21H,1-2H3
AuxInfo	1/0/N:17,18,1,2,5,6,3,4,7,8,9,11,10,13,14,12,15,16,19,20,22,21,23/E:(7,8)(9,10)/rA:39nCCCCCCCCCCCCCCCCCCNNOOSHHHHHHHHHHHHHHHH/rB:d1;;;s1;s2;d3;s4;;s3d4;d5;d6s11;s7d8;d9;s10;s14;s11;;s14d15;s12s16s18;d16;s13;s9s15;s1;s2;s3;s4;s5;s6;s7;s8;s9;s17;s17;s17;s18;s18;s18;s22;/rC:-3.3559,-3.1355,0;-2.3618,-3.2442,0;2.4709,2.2382,0;3.0049,.5874,0;-3.7641,-2.2226,0;-1.7699,-2.4318,0;3.4274,2.5475,0;3.9613,.8967,0;-.3065,.9519,0;2.2646,1.2597,0;-3.1722,-1.4101,0;-2.1721,-1.5106,0;4.1774,1.8784,0;;1.3131,.9519,0;-.5889,-.8082,0;-3.8866,.1874,0;-1.9888,.2117,0;1.0014,0,0;-1.5832,-.7024,0;-.1833,-1.7223,0;5.1289,2.1861,0;.5007,1.5426,0;-3.6504,-3.5396,0;-2.1597,-3.7016,0;2.0993,2.5727,0;2.8996,.0986,0;-4.2614,-2.1704,0;-1.2729,-2.4862,0;3.5305,3.0368,0;4.3314,.5606,0;-.7821,1.1062,0;-4.343,-.0167,0;-3.4302,.3915,0;-4.0907,.6439,0;-1.5317,.4145,0;-2.4458,.0089,0;-2.1915,.6687,0;5.2335,2.6751,0;
Duplicates	CHEMBL5193038
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193038.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193038.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193038.sdf