CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5192654 (2535065)

Formula C₁₆H₁₀N₂OS₂

MW 310.39

InChIKey POKAJWKZWHHWTI-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 31

Number_Heavy_Atoms 21

Number_Rings 4

Number_Bonds 34

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 4.8

logP 4.7101

PSA 99.29

MR 88.1062

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 78.97829

PM7_Total_Energy_ev -3119.85552

PM7_Electronic_Energy_ev -21343.29302

PM7_Dipole_Debye 4.21054

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.655

PM7_LUMO_Energy_ev -1.588

PM7_COSMO_Area_square_ang 303.85

PM7_COSMO_Volue_cubic_ang 342.45

PM7_Electron_Affinity_ev 1.588

PM7_Ionization_Energy_ev 8.655

PM7_Energy_Gap_ev 7.067

PM7_Global_Hardness_ev 3.5335

PM7_Global_Softness_ev 0.28300551860761286

PM7_Chemical_Potential_ev -5.1215

PM7_Electronigativity_ev 5.1215

PM7_Back_Donation_Energy_ev -0.883375

PM7_Electrophilicity_ev 3.711583734257818

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

SMILES c1ccc2c(c1)cc([nH]2)C(=O)Sc3nc4ccccc4s3

Canonical_SMILES O=C(c1cc2c([nH]1)cccc2)Sc1nc2c(s1)cccc2

InChI 1/C16H10N2OS2/c19-15(13-9-10-5-1-2-6-11(10)17-13)21-16-18-12-7-3-4-8-14(12)20-16/h1-9,17H

InChI_3D 1S/C16H10N2OS2/c19-15(13-9-10-5-1-2-6-11(10)17-13)21-16-18-12-7-3-4-8-14(12)20-16/h1-9,17H

AuxInfo 1/0/N:1,3,2,4,5,7,6,8,9,10,12,11,14,13,16,15,18,17,19,20,21/rA:31nCCCCCCCCCCCCCCCCNNOSSHHHHHHHHHH/rB:;d1;d2;s1;s2;s3;s4;;d5s9;d6;d7s10;d8s11;d9;;s14;s11d15;s12s14;d16;s13s15;s15s16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s18;/rC:;9.0715,1.8708,0;0,1.0058,0;9.0715,.865,0;.868,-.4978,0;8.2036,2.3686,0;.868,1.5138,0;8.2035,.357,0;2.6938,-.3125,0;1.736,-.0012,0;7.3355,1.872,0;1.736,1.0058,0;7.3355,.865,0;3.2858,.5023,0;5.7857,1.3685,0;4.2858,.5024,0;6.3777,2.1833,0;2.6938,1.3169,0;4.7858,-.3636,0;6.3777,.5539,0;4.7857,1.3684,0;-.4327,-.2506,0;9.5042,2.1214,0;-.4337,1.2545,0;9.5053,.6162,0;.8677,-.9978,0;8.2038,2.8686,0;.868,2.0138,0;8.2035,-.143,0;2.8483,-.788,0;2.8483,1.7924,0;

Duplicates CHEMBL5192654

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192654.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192654.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192654.sdf

Formula	C₁₆H₁₀N₂OS₂
MW	310.39
InChIKey	POKAJWKZWHHWTI-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	31
Number_Heavy_Atoms	21
Number_Rings	4
Number_Bonds	34
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	4.8
logP	4.7101
PSA	99.29
MR	88.1062
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	78.97829
PM7_Total_Energy_ev	-3119.85552
PM7_Electronic_Energy_ev	-21343.29302
PM7_Dipole_Debye	4.21054
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.655
PM7_LUMO_Energy_ev	-1.588
PM7_COSMO_Area_square_ang	303.85
PM7_COSMO_Volue_cubic_ang	342.45
PM7_Electron_Affinity_ev	1.588
PM7_Ionization_Energy_ev	8.655
PM7_Energy_Gap_ev	7.067
PM7_Global_Hardness_ev	3.5335
PM7_Global_Softness_ev	0.28300551860761286
PM7_Chemical_Potential_ev	-5.1215
PM7_Electronigativity_ev	5.1215
PM7_Back_Donation_Energy_ev	-0.883375
PM7_Electrophilicity_ev	3.711583734257818
OPENEYE_Name	~{S}-(1,3-benzothiazol-2-yl) 1~{H}-indole-2-carbothioate
SMILES	c1ccc2c(c1)cc([nH]2)C(=O)Sc3nc4ccccc4s3
Canonical_SMILES	O=C(c1cc2c([nH]1)cccc2)Sc1nc2c(s1)cccc2
InChI	1/C16H10N2OS2/c19-15(13-9-10-5-1-2-6-11(10)17-13)21-16-18-12-7-3-4-8-14(12)20-16/h1-9,17H
InChI_3D	1S/C16H10N2OS2/c19-15(13-9-10-5-1-2-6-11(10)17-13)21-16-18-12-7-3-4-8-14(12)20-16/h1-9,17H
AuxInfo	1/0/N:1,3,2,4,5,7,6,8,9,10,12,11,14,13,16,15,18,17,19,20,21/rA:31nCCCCCCCCCCCCCCCCNNOSSHHHHHHHHHH/rB:;d1;d2;s1;s2;s3;s4;;d5s9;d6;d7s10;d8s11;d9;;s14;s11d15;s12s14;d16;s13s15;s15s16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s18;/rC:;9.0715,1.8708,0;0,1.0058,0;9.0715,.865,0;.868,-.4978,0;8.2036,2.3686,0;.868,1.5138,0;8.2035,.357,0;2.6938,-.3125,0;1.736,-.0012,0;7.3355,1.872,0;1.736,1.0058,0;7.3355,.865,0;3.2858,.5023,0;5.7857,1.3685,0;4.2858,.5024,0;6.3777,2.1833,0;2.6938,1.3169,0;4.7858,-.3636,0;6.3777,.5539,0;4.7857,1.3684,0;-.4327,-.2506,0;9.5042,2.1214,0;-.4337,1.2545,0;9.5053,.6162,0;.8677,-.9978,0;8.2038,2.8686,0;.868,2.0138,0;8.2035,-.143,0;2.8483,-.788,0;2.8483,1.7924,0;
Duplicates	CHEMBL5192654
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192654.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192654.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192654.sdf