CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5199977_p0_t0 (2542972)

Formula C₁₈H₁₅ClN₂O₃S

MW 374.84

InChIKey ZSEMSLCACOUIRO-HPHMPNDVNA-N

Entry_Date 2023-10-01

Net_Charge 0

Number_Atoms 40

Number_Heavy_Atoms 25

Number_Rings 3

Number_Bonds 42

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 4.05

logP 3.9925

PSA 99.21

MR 104.023

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -22.35213

PM7_Total_Energy_ev -4113.57194

PM7_Electronic_Energy_ev -29492.32019

PM7_Dipole_Debye 7.12202

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.973

PM7_LUMO_Energy_ev -1.085

PM7_COSMO_Area_square_ang 375.55

PM7_COSMO_Volue_cubic_ang 412.33

PM7_Electron_Affinity_ev 1.085

PM7_Ionization_Energy_ev 8.973

PM7_Energy_Gap_ev 7.888

PM7_Global_Hardness_ev 3.944

PM7_Global_Softness_ev 0.2535496957403651

PM7_Chemical_Potential_ev -5.029

PM7_Electronigativity_ev 5.029

PM7_Back_Donation_Energy_ev -0.986

PM7_Electrophilicity_ev 3.2062425202839755

OPENEYE_Name (5~{Z})-2-amino-5-[[3-[(4-chlorophenyl)methoxy]-4-methoxy-phenyl]methylene]thiazol-4-one

SMILES c1cc(c(cc1C=C2C(=O)N=C(S2)N)OCc3ccc(cc3)Cl)OC

Canonical_SMILES COc1ccc(cc1OCc1ccc(cc1)Cl)/C=C/1SC(=NC1=O)N

InChI 1/C18H15ClN2O3S/c1-23-14-7-4-12(9-16-17(22)21-18(20)25-16)8-15(14)24-10-11-2-5-13(19)6-3-11/h2-9H,10H2,1H3,(H2,20,21,22)/f/h20H2

InChI_3D 1S/C18H15ClN2O3S/c1-23-14-7-4-12(9-16-17(22)21-18(20)25-16)8-15(14)24-10-11-2-5-13(19)6-3-11/h2-9H,10H2,1H3,(H2,20,21,22)/b16-9-

AuxInfo 1/1/N:17,2,3,1,5,6,4,7,16,18,9,8,12,10,11,13,14,15,25,20,19,21,22,23,24/E:(2,3)(5,6)/F:m/E:m/rA:40nCCCCCCCCCCCCCCCCCCNNOOOSClHHHHHHHHHHHHHHH/rB:;;d1;d2;s3;;s1d7;s2d3;s4;s7d10;s5d6;;s13;;s8w13;;s9;s14d15;s15;d14;s10s17;s11s18;s13s15;s12;s1;s2;s3;s4;s5;s6;s7;s16;s17;s17;s17;s18;s18;s20;s20;/rC:-2.4167,2.5487,0;-1.5552,6.8272,0;.1412,7.191,0;-2.6293,3.5258,0;-1.766,7.81,0;-.0696,8.1739,0;-.7202,2.9126,0;-1.466,2.2386,0;-.6027,6.5226,0;-1.8835,4.1998,0;-.9252,3.8966,0;-1.0243,8.4883,0;-.3065,.9519,0;;1.3131,.9519,0;-1.2577,1.2606,0;-3.0486,5.4814,0;-.393,5.5449,0;1.0014,0,0;2.2646,1.2597,0;-.5889,-.8082,0;-2.0961,5.177,0;-.1833,4.5671,0;.5007,1.5426,0;-1.234,9.4661,0;-2.7877,2.2134,0;-1.9257,6.4914,0;.6168,7.0367,0;-3.1053,3.6788,0;-2.2423,7.9622,0;.3024,8.508,0;-.2448,2.7576,0;-1.6291,.9258,0;-3.2008,5.0052,0;-2.8964,5.9577,0;-3.5249,5.6337,0;.0959,5.6497,0;-.8819,5.44,0;2.3692,1.7486,0;2.6357,.9246,0;

Duplicates CHEMBL5199977_p0_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199977_p0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199977_p0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199977_p0_t0.sdf

Formula	C₁₈H₁₅ClN₂O₃S
MW	374.84
InChIKey	ZSEMSLCACOUIRO-HPHMPNDVNA-N
Entry_Date	2023-10-01
Net_Charge	0
Number_Atoms	40
Number_Heavy_Atoms	25
Number_Rings	3
Number_Bonds	42
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	4.05
logP	3.9925
PSA	99.21
MR	104.023
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-22.35213
PM7_Total_Energy_ev	-4113.57194
PM7_Electronic_Energy_ev	-29492.32019
PM7_Dipole_Debye	7.12202
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.973
PM7_LUMO_Energy_ev	-1.085
PM7_COSMO_Area_square_ang	375.55
PM7_COSMO_Volue_cubic_ang	412.33
PM7_Electron_Affinity_ev	1.085
PM7_Ionization_Energy_ev	8.973
PM7_Energy_Gap_ev	7.888
PM7_Global_Hardness_ev	3.944
PM7_Global_Softness_ev	0.2535496957403651
PM7_Chemical_Potential_ev	-5.029
PM7_Electronigativity_ev	5.029
PM7_Back_Donation_Energy_ev	-0.986
PM7_Electrophilicity_ev	3.2062425202839755
OPENEYE_Name	(5~{Z})-2-amino-5-[[3-[(4-chlorophenyl)methoxy]-4-methoxy-phenyl]methylene]thiazol-4-one
SMILES	c1cc(c(cc1C=C2C(=O)N=C(S2)N)OCc3ccc(cc3)Cl)OC
Canonical_SMILES	COc1ccc(cc1OCc1ccc(cc1)Cl)/C=C/1SC(=NC1=O)N
InChI	1/C18H15ClN2O3S/c1-23-14-7-4-12(9-16-17(22)21-18(20)25-16)8-15(14)24-10-11-2-5-13(19)6-3-11/h2-9H,10H2,1H3,(H2,20,21,22)/f/h20H2
InChI_3D	1S/C18H15ClN2O3S/c1-23-14-7-4-12(9-16-17(22)21-18(20)25-16)8-15(14)24-10-11-2-5-13(19)6-3-11/h2-9H,10H2,1H3,(H2,20,21,22)/b16-9-
AuxInfo	1/1/N:17,2,3,1,5,6,4,7,16,18,9,8,12,10,11,13,14,15,25,20,19,21,22,23,24/E:(2,3)(5,6)/F:m/E:m/rA:40nCCCCCCCCCCCCCCCCCCNNOOOSClHHHHHHHHHHHHHHH/rB:;;d1;d2;s3;;s1d7;s2d3;s4;s7d10;s5d6;;s13;;s8w13;;s9;s14d15;s15;d14;s10s17;s11s18;s13s15;s12;s1;s2;s3;s4;s5;s6;s7;s16;s17;s17;s17;s18;s18;s20;s20;/rC:-2.4167,2.5487,0;-1.5552,6.8272,0;.1412,7.191,0;-2.6293,3.5258,0;-1.766,7.81,0;-.0696,8.1739,0;-.7202,2.9126,0;-1.466,2.2386,0;-.6027,6.5226,0;-1.8835,4.1998,0;-.9252,3.8966,0;-1.0243,8.4883,0;-.3065,.9519,0;;1.3131,.9519,0;-1.2577,1.2606,0;-3.0486,5.4814,0;-.393,5.5449,0;1.0014,0,0;2.2646,1.2597,0;-.5889,-.8082,0;-2.0961,5.177,0;-.1833,4.5671,0;.5007,1.5426,0;-1.234,9.4661,0;-2.7877,2.2134,0;-1.9257,6.4914,0;.6168,7.0367,0;-3.1053,3.6788,0;-2.2423,7.9622,0;.3024,8.508,0;-.2448,2.7576,0;-1.6291,.9258,0;-3.2008,5.0052,0;-2.8964,5.9577,0;-3.5249,5.6337,0;.0959,5.6497,0;-.8819,5.44,0;2.3692,1.7486,0;2.6357,.9246,0;
Duplicates	CHEMBL5199977_p0_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199977_p0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199977_p0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199977_p0_t0.sdf