CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5191564 (2533901)

Formula C₁₇H₁₄ClN₃OS₃

MW 407.95

InChIKey POOSRUPPCCPELS-LILDFLRNNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 39

Number_Heavy_Atoms 25

Number_Rings 4

Number_Bonds 42

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 1

XLogP3 0

XLogP 5.08

logP 5.65

PSA 124.07

MR 111.799

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 46.22725

PM7_Total_Energy_ev -3927.77283

PM7_Electronic_Energy_ev -28913.93243

PM7_Dipole_Debye 3.25245

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.633

PM7_LUMO_Energy_ev -0.942

PM7_COSMO_Area_square_ang 381.75

PM7_COSMO_Volue_cubic_ang 433.28

PM7_Electron_Affinity_ev 0.942

PM7_Ionization_Energy_ev 8.633

PM7_Energy_Gap_ev 7.691

PM7_Global_Hardness_ev 3.8455

PM7_Global_Softness_ev 0.26004420751527757

PM7_Chemical_Potential_ev -4.7875

PM7_Electronigativity_ev 4.7875

PM7_Back_Donation_Energy_ev -0.961375

PM7_Electrophilicity_ev 2.9801269340787933

OPENEYE_Name ~{N}-[4-(1,3-benzothiazol-2-ylsulfanyl)-3-chloro-phenyl]thiazolidine-3-carboxamide

SMILES c1ccc2c(c1)nc(s2)Sc3ccc(cc3Cl)NC(=O)N4CCSC4

Canonical_SMILES O=C(N1CSCC1)Nc1ccc(c(c1)Cl)Sc1nc2c(s1)cccc2

InChI 1/C17H14ClN3OS3/c18-12-9-11(19-16(22)21-7-8-23-10-21)5-6-14(12)24-17-20-13-3-1-2-4-15(13)25-17/h1-6,9H,7-8,10H2,(H,19,22)/f/h19H

InChI_3D 1S/C17H14ClN3OS3/c18-12-9-11(19-16(22)21-7-8-23-10-21)5-6-14(12)24-17-20-13-3-1-2-4-15(13)25-17/h1-6,9H,7-8,10H2,(H,19,22)

AuxInfo 1/1/N:1,2,3,5,4,6,15,16,7,17,9,12,8,11,10,14,13,25,20,18,19,21,23,24,22/F:m/rA:39nCCCCCCCCCCCCCCCCCNNNOSSSClHHHHHHHHHHHHHH/rB:d1;s1;;s2;d4;;d3;s4d7;d5s8;s6;s7d11;;;;s15;;s8d13;s14s15s17;s9s14;d14;s10s13;s16s17;s11s13;s12;s1;s2;s3;s4;s5;s6;s7;s15;s15;s16;s16;s17;s17;s20;/rC:;0,1.0058,0;.868,-.4978,0;4.7808,-2.0988,0;.868,1.5138,0;4.2807,-1.2327,0;6.2859,-1.2355,0;1.736,-.0012,0;5.7808,-2.1046,0;1.736,1.0058,0;4.7858,-.3636,0;5.791,-.3606,0;3.2858,.5023,0;7.277,-2.9771,0;8.7688,-3.9531,0;8.971,-4.9325,0;7.3608,-4.7581,0;2.6938,-.3125,0;7.7732,-3.8453,0;6.277,-2.9727,0;7.7808,-2.1132,0;2.6938,1.3169,0;8.1049,-5.4328,0;4.2858,.5024,0;6.2935,.504,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;4.5295,-2.531,0;.868,2.0138,0;3.7807,-1.232,0;6.7859,-1.2384,0;8.7708,-3.4531,0;9.2663,-3.9033,0;9.4471,-4.7798,0;9.1735,-5.3896,0;7.0652,-5.1613,0;6.929,-4.506,0;6.0251,-3.4047,0;

Duplicates CHEMBL5191564

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191564.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191564.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191564.sdf

Formula	C₁₇H₁₄ClN₃OS₃
MW	407.95
InChIKey	POOSRUPPCCPELS-LILDFLRNNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	39
Number_Heavy_Atoms	25
Number_Rings	4
Number_Bonds	42
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	1
XLogP3	0
XLogP	5.08
logP	5.65
PSA	124.07
MR	111.799
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	46.22725
PM7_Total_Energy_ev	-3927.77283
PM7_Electronic_Energy_ev	-28913.93243
PM7_Dipole_Debye	3.25245
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.633
PM7_LUMO_Energy_ev	-0.942
PM7_COSMO_Area_square_ang	381.75
PM7_COSMO_Volue_cubic_ang	433.28
PM7_Electron_Affinity_ev	0.942
PM7_Ionization_Energy_ev	8.633
PM7_Energy_Gap_ev	7.691
PM7_Global_Hardness_ev	3.8455
PM7_Global_Softness_ev	0.26004420751527757
PM7_Chemical_Potential_ev	-4.7875
PM7_Electronigativity_ev	4.7875
PM7_Back_Donation_Energy_ev	-0.961375
PM7_Electrophilicity_ev	2.9801269340787933
OPENEYE_Name	~{N}-[4-(1,3-benzothiazol-2-ylsulfanyl)-3-chloro-phenyl]thiazolidine-3-carboxamide
SMILES	c1ccc2c(c1)nc(s2)Sc3ccc(cc3Cl)NC(=O)N4CCSC4
Canonical_SMILES	O=C(N1CSCC1)Nc1ccc(c(c1)Cl)Sc1nc2c(s1)cccc2
InChI	1/C17H14ClN3OS3/c18-12-9-11(19-16(22)21-7-8-23-10-21)5-6-14(12)24-17-20-13-3-1-2-4-15(13)25-17/h1-6,9H,7-8,10H2,(H,19,22)/f/h19H
InChI_3D	1S/C17H14ClN3OS3/c18-12-9-11(19-16(22)21-7-8-23-10-21)5-6-14(12)24-17-20-13-3-1-2-4-15(13)25-17/h1-6,9H,7-8,10H2,(H,19,22)
AuxInfo	1/1/N:1,2,3,5,4,6,15,16,7,17,9,12,8,11,10,14,13,25,20,18,19,21,23,24,22/F:m/rA:39nCCCCCCCCCCCCCCCCCNNNOSSSClHHHHHHHHHHHHHH/rB:d1;s1;;s2;d4;;d3;s4d7;d5s8;s6;s7d11;;;;s15;;s8d13;s14s15s17;s9s14;d14;s10s13;s16s17;s11s13;s12;s1;s2;s3;s4;s5;s6;s7;s15;s15;s16;s16;s17;s17;s20;/rC:;0,1.0058,0;.868,-.4978,0;4.7808,-2.0988,0;.868,1.5138,0;4.2807,-1.2327,0;6.2859,-1.2355,0;1.736,-.0012,0;5.7808,-2.1046,0;1.736,1.0058,0;4.7858,-.3636,0;5.791,-.3606,0;3.2858,.5023,0;7.277,-2.9771,0;8.7688,-3.9531,0;8.971,-4.9325,0;7.3608,-4.7581,0;2.6938,-.3125,0;7.7732,-3.8453,0;6.277,-2.9727,0;7.7808,-2.1132,0;2.6938,1.3169,0;8.1049,-5.4328,0;4.2858,.5024,0;6.2935,.504,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;4.5295,-2.531,0;.868,2.0138,0;3.7807,-1.232,0;6.7859,-1.2384,0;8.7708,-3.4531,0;9.2663,-3.9033,0;9.4471,-4.7798,0;9.1735,-5.3896,0;7.0652,-5.1613,0;6.929,-4.506,0;6.0251,-3.4047,0;
Duplicates	CHEMBL5191564
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191564.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191564.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191564.sdf