CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5186233 (2528066)

Formula C₁₈H₁₆ClN₃OS₂

MW 389.92

InChIKey AWEUQLFIZSASMW-UYBDAZJANA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 41

Number_Heavy_Atoms 25

Number_Rings 4

Number_Bonds 44

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 5.23

logP 5.7395

PSA 98.77

MR 109.015

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 33.22766

PM7_Total_Energy_ev -3901.05164

PM7_Electronic_Energy_ev -29064.19439

PM7_Dipole_Debye 5.37619

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.572

PM7_LUMO_Energy_ev -0.893

PM7_COSMO_Area_square_ang 378.51

PM7_COSMO_Volue_cubic_ang 429.72

PM7_Electron_Affinity_ev 0.893

PM7_Ionization_Energy_ev 8.572

PM7_Energy_Gap_ev 7.679

PM7_Global_Hardness_ev 3.8395

PM7_Global_Softness_ev 0.2604505795025394

PM7_Chemical_Potential_ev -4.7325

PM7_Electronigativity_ev 4.7325

PM7_Back_Donation_Energy_ev -0.959875

PM7_Electrophilicity_ev 2.9165980270868603

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

SMILES c1ccc2c(c1)nc(s2)Sc3ccc(cc3Cl)NC(=O)N4CCCC4

Canonical_SMILES O=C(N1CCCC1)Nc1ccc(c(c1)Cl)Sc1nc2c(s1)cccc2

InChI 1/C18H16ClN3OS2/c19-13-11-12(20-17(23)22-9-3-4-10-22)7-8-15(13)24-18-21-14-5-1-2-6-16(14)25-18/h1-2,5-8,11H,3-4,9-10H2,(H,20,23)/f/h20H

InChI_3D 1S/C18H16ClN3OS2/c19-13-11-12(20-17(23)22-9-3-4-10-22)7-8-15(13)24-18-21-14-5-1-2-6-16(14)25-18/h1-2,5-8,11H,3-4,9-10H2,(H,20,23)

AuxInfo 1/1/N:1,2,15,16,3,5,4,6,17,18,7,9,12,8,11,10,14,13,25,21,19,20,22,24,23/E:(3,4)(9,10)/F:m/E:m/rA:41nCCCCCCCCCCCCCCCCCCNNNOSSClHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d4;;d3;s4d7;d5s8;s6;s7d11;;;;s15;s15;s16;s8d13;s14s17s18;s9s14;d14;s10s13;s11s13;s12;s1;s2;s3;s4;s5;s6;s7;s15;s15;s16;s16;s17;s17;s18;s18;s21;/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;8.1015,-5.4336,0;8.9718,-4.9379,0;7.3641,-4.7582,0;8.7716,-3.9565,0;2.6938,-.3125,0;7.7732,-3.8453,0;6.277,-2.9727,0;7.7808,-2.1132,0;2.6938,1.3169,0;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;8.3927,-5.84,0;7.7274,-5.7653,0;9.4484,-4.787,0;9.1721,-5.396,0;7.0676,-5.1608,0;6.9322,-4.5063,0;8.7751,-3.4565,0;9.2693,-3.9081,0;6.0251,-3.4047,0;

Duplicates CHEMBL5186233

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186233.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186233.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186233.sdf

Formula	C₁₈H₁₆ClN₃OS₂
MW	389.92
InChIKey	AWEUQLFIZSASMW-UYBDAZJANA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	41
Number_Heavy_Atoms	25
Number_Rings	4
Number_Bonds	44
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	5.23
logP	5.7395
PSA	98.77
MR	109.015
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	33.22766
PM7_Total_Energy_ev	-3901.05164
PM7_Electronic_Energy_ev	-29064.19439
PM7_Dipole_Debye	5.37619
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.572
PM7_LUMO_Energy_ev	-0.893
PM7_COSMO_Area_square_ang	378.51
PM7_COSMO_Volue_cubic_ang	429.72
PM7_Electron_Affinity_ev	0.893
PM7_Ionization_Energy_ev	8.572
PM7_Energy_Gap_ev	7.679
PM7_Global_Hardness_ev	3.8395
PM7_Global_Softness_ev	0.2604505795025394
PM7_Chemical_Potential_ev	-4.7325
PM7_Electronigativity_ev	4.7325
PM7_Back_Donation_Energy_ev	-0.959875
PM7_Electrophilicity_ev	2.9165980270868603
OPENEYE_Name	~{N}-[4-(1,3-benzothiazol-2-ylsulfanyl)-3-chloro-phenyl]pyrrolidine-1-carboxamide
SMILES	c1ccc2c(c1)nc(s2)Sc3ccc(cc3Cl)NC(=O)N4CCCC4
Canonical_SMILES	O=C(N1CCCC1)Nc1ccc(c(c1)Cl)Sc1nc2c(s1)cccc2
InChI	1/C18H16ClN3OS2/c19-13-11-12(20-17(23)22-9-3-4-10-22)7-8-15(13)24-18-21-14-5-1-2-6-16(14)25-18/h1-2,5-8,11H,3-4,9-10H2,(H,20,23)/f/h20H
InChI_3D	1S/C18H16ClN3OS2/c19-13-11-12(20-17(23)22-9-3-4-10-22)7-8-15(13)24-18-21-14-5-1-2-6-16(14)25-18/h1-2,5-8,11H,3-4,9-10H2,(H,20,23)
AuxInfo	1/1/N:1,2,15,16,3,5,4,6,17,18,7,9,12,8,11,10,14,13,25,21,19,20,22,24,23/E:(3,4)(9,10)/F:m/E:m/rA:41nCCCCCCCCCCCCCCCCCCNNNOSSClHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d4;;d3;s4d7;d5s8;s6;s7d11;;;;s15;s15;s16;s8d13;s14s17s18;s9s14;d14;s10s13;s11s13;s12;s1;s2;s3;s4;s5;s6;s7;s15;s15;s16;s16;s17;s17;s18;s18;s21;/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;8.1015,-5.4336,0;8.9718,-4.9379,0;7.3641,-4.7582,0;8.7716,-3.9565,0;2.6938,-.3125,0;7.7732,-3.8453,0;6.277,-2.9727,0;7.7808,-2.1132,0;2.6938,1.3169,0;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;8.3927,-5.84,0;7.7274,-5.7653,0;9.4484,-4.787,0;9.1721,-5.396,0;7.0676,-5.1608,0;6.9322,-4.5063,0;8.7751,-3.4565,0;9.2693,-3.9081,0;6.0251,-3.4047,0;
Duplicates	CHEMBL5186233
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186233.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186233.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186233.sdf