CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5185931_p0_t0 (2527755)

Formula C₁₉H₁₅ClN₂O₄S

MW 402.85

InChIKey NPSUIFLMGOCKPM-QVUQFMIFNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 42

Number_Heavy_Atoms 27

Number_Rings 3

Number_Bonds 44

Rotat_Bonds 6

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 6

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 4.28

logP 4.0228

PSA 116.28

MR 109.252

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -67.74462

PM7_Total_Energy_ev -4532.08229

PM7_Electronic_Energy_ev -33559.17726

PM7_Dipole_Debye 5.37189

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.294

PM7_LUMO_Energy_ev -1.224

PM7_COSMO_Area_square_ang 386.64

PM7_COSMO_Volue_cubic_ang 443.39

PM7_Electron_Affinity_ev 1.224

PM7_Ionization_Energy_ev 9.294

PM7_Energy_Gap_ev 8.07

PM7_Global_Hardness_ev 4.035

PM7_Global_Softness_ev 0.24783147459727387

PM7_Chemical_Potential_ev -5.259

PM7_Electronigativity_ev 5.259

PM7_Back_Donation_Energy_ev -1.00875

PM7_Electrophilicity_ev 3.427147583643123

OPENEYE_Name [4-[(~{Z})-(2-amino-4-oxo-thiazol-5-ylidene)methyl]-2-ethoxy-phenyl] 4-chlorobenzoate

SMILES c1cc(c(cc1C=C2C(=O)N=C(S2)N)OCC)OC(=O)c3ccc(cc3)Cl

Canonical_SMILES CCOc1cc(ccc1OC(=O)c1ccc(cc1)Cl)/C=C/1SC(=NC1=O)N

InChI 1/C19H15ClN2O4S/c1-2-25-15-9-11(10-16-17(23)22-19(21)27-16)3-8-14(15)26-18(24)12-4-6-13(20)7-5-12/h3-10H,2H2,1H3,(H2,21,22,23)/f/h21H2

InChI_3D 1S/C19H15ClN2O4S/c1-2-25-15-9-11(10-16-17(23)22-19(21)27-16)3-8-14(15)26-18(24)12-4-6-13(20)7-5-12/h3-10H,2H2,1H3,(H2,21,22,23)/b16-10-

AuxInfo 1/1/N:18,19,1,2,3,5,6,4,7,16,9,8,12,10,11,13,14,17,15,27,21,20,22,23,25,24,26/E:(4,5)(6,7)/F:m/E:m/rA:42nCCCCCCCCCCCCCCCCCCCNNOOOOSClHHHHHHHHHHHHHHH/rB:;;d1;d2;s3;;s2d3;s1d7;s4;s7d10;s5d6;;s13;;s9w13;s8;;s18;s14d15;s15;d14;d17;s10s17;s11s19;s13s15;s12;s1;s2;s3;s4;s5;s6;s7;s16;s18;s18;s18;s19;s19;s21;s21;/rC:-3.5094,.3963,0;-7.4376,-1.9572,0;-6.2819,-3.2512,0;-4.2552,-.2698,0;-8.1873,-2.6268,0;-7.0316,-3.9208,0;-2.3498,-.8944,0;-6.4887,-2.2728,0;-2.5577,.0891,0;-4.0473,-1.2533,0;-3.0935,-1.5706,0;-7.9881,-3.612,0;-.3065,.9519,0;;1.3131,.9519,0;-1.2577,1.2606,0;-5.7429,-1.6066,0;-4.3743,-3.8856,0;-3.6305,-3.2173,0;1.0014,0,0;2.2646,1.2597,0;-.5889,-.8082,0;-5.9469,-.6276,0;-4.7931,-1.9194,0;-2.8866,-2.5489,0;.5007,1.5426,0;-8.7339,-4.2781,0;-3.6128,.8855,0;-7.5389,-1.4675,0;-5.8068,-3.4069,0;-4.7303,-.1141,0;-8.6618,-2.4689,0;-6.9282,-4.4099,0;-1.874,-1.048,0;-1.3618,1.7496,0;-4.7085,-3.5137,0;-4.0402,-4.2575,0;-4.7463,-4.2198,0;-3.2963,-3.5892,0;-3.9646,-2.8453,0;2.3692,1.7486,0;2.6357,.9246,0;

Duplicates CHEMBL5185931_p0_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185931_p0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185931_p0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185931_p0_t0.sdf

Formula	C₁₉H₁₅ClN₂O₄S
MW	402.85
InChIKey	NPSUIFLMGOCKPM-QVUQFMIFNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	42
Number_Heavy_Atoms	27
Number_Rings	3
Number_Bonds	44
Rotat_Bonds	6
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	6
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	4.28
logP	4.0228
PSA	116.28
MR	109.252
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-67.74462
PM7_Total_Energy_ev	-4532.08229
PM7_Electronic_Energy_ev	-33559.17726
PM7_Dipole_Debye	5.37189
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.294
PM7_LUMO_Energy_ev	-1.224
PM7_COSMO_Area_square_ang	386.64
PM7_COSMO_Volue_cubic_ang	443.39
PM7_Electron_Affinity_ev	1.224
PM7_Ionization_Energy_ev	9.294
PM7_Energy_Gap_ev	8.07
PM7_Global_Hardness_ev	4.035
PM7_Global_Softness_ev	0.24783147459727387
PM7_Chemical_Potential_ev	-5.259
PM7_Electronigativity_ev	5.259
PM7_Back_Donation_Energy_ev	-1.00875
PM7_Electrophilicity_ev	3.427147583643123
OPENEYE_Name	[4-[(~{Z})-(2-amino-4-oxo-thiazol-5-ylidene)methyl]-2-ethoxy-phenyl] 4-chlorobenzoate
SMILES	c1cc(c(cc1C=C2C(=O)N=C(S2)N)OCC)OC(=O)c3ccc(cc3)Cl
Canonical_SMILES	CCOc1cc(ccc1OC(=O)c1ccc(cc1)Cl)/C=C/1SC(=NC1=O)N
InChI	1/C19H15ClN2O4S/c1-2-25-15-9-11(10-16-17(23)22-19(21)27-16)3-8-14(15)26-18(24)12-4-6-13(20)7-5-12/h3-10H,2H2,1H3,(H2,21,22,23)/f/h21H2
InChI_3D	1S/C19H15ClN2O4S/c1-2-25-15-9-11(10-16-17(23)22-19(21)27-16)3-8-14(15)26-18(24)12-4-6-13(20)7-5-12/h3-10H,2H2,1H3,(H2,21,22,23)/b16-10-
AuxInfo	1/1/N:18,19,1,2,3,5,6,4,7,16,9,8,12,10,11,13,14,17,15,27,21,20,22,23,25,24,26/E:(4,5)(6,7)/F:m/E:m/rA:42nCCCCCCCCCCCCCCCCCCCNNOOOOSClHHHHHHHHHHHHHHH/rB:;;d1;d2;s3;;s2d3;s1d7;s4;s7d10;s5d6;;s13;;s9w13;s8;;s18;s14d15;s15;d14;d17;s10s17;s11s19;s13s15;s12;s1;s2;s3;s4;s5;s6;s7;s16;s18;s18;s18;s19;s19;s21;s21;/rC:-3.5094,.3963,0;-7.4376,-1.9572,0;-6.2819,-3.2512,0;-4.2552,-.2698,0;-8.1873,-2.6268,0;-7.0316,-3.9208,0;-2.3498,-.8944,0;-6.4887,-2.2728,0;-2.5577,.0891,0;-4.0473,-1.2533,0;-3.0935,-1.5706,0;-7.9881,-3.612,0;-.3065,.9519,0;;1.3131,.9519,0;-1.2577,1.2606,0;-5.7429,-1.6066,0;-4.3743,-3.8856,0;-3.6305,-3.2173,0;1.0014,0,0;2.2646,1.2597,0;-.5889,-.8082,0;-5.9469,-.6276,0;-4.7931,-1.9194,0;-2.8866,-2.5489,0;.5007,1.5426,0;-8.7339,-4.2781,0;-3.6128,.8855,0;-7.5389,-1.4675,0;-5.8068,-3.4069,0;-4.7303,-.1141,0;-8.6618,-2.4689,0;-6.9282,-4.4099,0;-1.874,-1.048,0;-1.3618,1.7496,0;-4.7085,-3.5137,0;-4.0402,-4.2575,0;-4.7463,-4.2198,0;-3.2963,-3.5892,0;-3.9646,-2.8453,0;2.3692,1.7486,0;2.6357,.9246,0;
Duplicates	CHEMBL5185931_p0_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185931_p0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185931_p0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185931_p0_t0.sdf