CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5197891 (2540795)

Formula C₁₇H₁₀N₂OS₂

MW 322.4

InChIKey IONDHPFUSSUCRQ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 32

Number_Heavy_Atoms 22

Number_Rings 4

Number_Bonds 35

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 3

HB_Donor 0

HB_Acceptor 3

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 4.82

logP 4.777

PSA 96.39

MR 91.5505

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 88.57374

PM7_Total_Energy_ev -3242.52982

PM7_Electronic_Energy_ev -22968.20602

PM7_Dipole_Debye 5.21617

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.81

PM7_LUMO_Energy_ev -1.485

PM7_COSMO_Area_square_ang 307.67

PM7_COSMO_Volue_cubic_ang 358.3

PM7_Electron_Affinity_ev 1.485

PM7_Ionization_Energy_ev 8.81

PM7_Energy_Gap_ev 7.325

PM7_Global_Hardness_ev 3.6625

PM7_Global_Softness_ev 0.27303754266211605

PM7_Chemical_Potential_ev -5.1475

PM7_Electronigativity_ev 5.1475

PM7_Back_Donation_Energy_ev -0.915625

PM7_Electrophilicity_ev 3.617304607508532

OPENEYE_Name ~{S}-(1,3-benzothiazol-2-yl) quinoline-2-carbothioate

SMILES c1ccc2c(c1)ccc(n2)C(=O)Sc3nc4ccccc4s3

Canonical_SMILES O=C(c1ccc2c(n1)cccc2)Sc1nc2c(s1)cccc2

InChI 1/C17H10N2OS2/c20-16(14-10-9-11-5-1-2-6-12(11)18-14)22-17-19-13-7-3-4-8-15(13)21-17/h1-10H

InChI_3D 1S/C17H10N2OS2/c20-16(14-10-9-11-5-1-2-6-12(11)18-14)22-17-19-13-7-3-4-8-15(13)21-17/h1-10H

AuxInfo 1/0/N:1,2,3,4,5,7,8,9,6,10,11,12,13,15,14,17,16,18,19,20,21,22/rA:32nCCCCCCCCCCCCCCCCCNNOSSHHHHHHHHHH/rB:d1;;d3;s1;;s2;s3;s4;d6;d5s6;d7s11;d8;d9s13;s10;;s15;s12d15;s13d16;d17;s14s16;s16s17;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;/rC:;0,1.0089,0;7.8331,5.056,0;8.3313,4.1823,0;.8707,-.4993,0;2.6039,-.5053,0;.8707,1.5185,0;6.8325,5.0585,0;7.8289,3.311,0;3.4805,-.0073,0;1.7371,0,0;1.7414,1.0089,0;6.3244,4.1972,0;6.8232,3.3224,0;3.4848,1.0014,0;5.2275,2.9921,0;4.3535,1.4968,0;2.6125,1.5125,0;5.3382,3.9932,0;5.2168,.9922,0;6.1453,2.5777,0;4.3588,2.4968,0;-.4326,-.2506,0;-.4338,1.2576,0;8.0848,5.488,0;8.8313,4.1811,0;.8712,-.9993,0;2.6011,-1.0053,0;.8707,2.0185,0;6.585,5.493,0;8.0765,2.8767,0;3.9121,-.2597,0;

Duplicates CHEMBL5197891

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197891.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197891.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197891.sdf

Formula	C₁₇H₁₀N₂OS₂
MW	322.4
InChIKey	IONDHPFUSSUCRQ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	32
Number_Heavy_Atoms	22
Number_Rings	4
Number_Bonds	35
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	3
HB_Donor	0
HB_Acceptor	3
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	4.82
logP	4.777
PSA	96.39
MR	91.5505
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	88.57374
PM7_Total_Energy_ev	-3242.52982
PM7_Electronic_Energy_ev	-22968.20602
PM7_Dipole_Debye	5.21617
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.81
PM7_LUMO_Energy_ev	-1.485
PM7_COSMO_Area_square_ang	307.67
PM7_COSMO_Volue_cubic_ang	358.3
PM7_Electron_Affinity_ev	1.485
PM7_Ionization_Energy_ev	8.81
PM7_Energy_Gap_ev	7.325
PM7_Global_Hardness_ev	3.6625
PM7_Global_Softness_ev	0.27303754266211605
PM7_Chemical_Potential_ev	-5.1475
PM7_Electronigativity_ev	5.1475
PM7_Back_Donation_Energy_ev	-0.915625
PM7_Electrophilicity_ev	3.617304607508532
OPENEYE_Name	~{S}-(1,3-benzothiazol-2-yl) quinoline-2-carbothioate
SMILES	c1ccc2c(c1)ccc(n2)C(=O)Sc3nc4ccccc4s3
Canonical_SMILES	O=C(c1ccc2c(n1)cccc2)Sc1nc2c(s1)cccc2
InChI	1/C17H10N2OS2/c20-16(14-10-9-11-5-1-2-6-12(11)18-14)22-17-19-13-7-3-4-8-15(13)21-17/h1-10H
InChI_3D	1S/C17H10N2OS2/c20-16(14-10-9-11-5-1-2-6-12(11)18-14)22-17-19-13-7-3-4-8-15(13)21-17/h1-10H
AuxInfo	1/0/N:1,2,3,4,5,7,8,9,6,10,11,12,13,15,14,17,16,18,19,20,21,22/rA:32nCCCCCCCCCCCCCCCCCNNOSSHHHHHHHHHH/rB:d1;;d3;s1;;s2;s3;s4;d6;d5s6;d7s11;d8;d9s13;s10;;s15;s12d15;s13d16;d17;s14s16;s16s17;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;/rC:;0,1.0089,0;7.8331,5.056,0;8.3313,4.1823,0;.8707,-.4993,0;2.6039,-.5053,0;.8707,1.5185,0;6.8325,5.0585,0;7.8289,3.311,0;3.4805,-.0073,0;1.7371,0,0;1.7414,1.0089,0;6.3244,4.1972,0;6.8232,3.3224,0;3.4848,1.0014,0;5.2275,2.9921,0;4.3535,1.4968,0;2.6125,1.5125,0;5.3382,3.9932,0;5.2168,.9922,0;6.1453,2.5777,0;4.3588,2.4968,0;-.4326,-.2506,0;-.4338,1.2576,0;8.0848,5.488,0;8.8313,4.1811,0;.8712,-.9993,0;2.6011,-1.0053,0;.8707,2.0185,0;6.585,5.493,0;8.0765,2.8767,0;3.9121,-.2597,0;
Duplicates	CHEMBL5197891
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197891.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197891.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197891.sdf