CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5186338 (2528183)

Formula C₁₅H₁₀N₂OS₂

MW 298.38

InChIKey KLHGPGIQPWAONQ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 30

Number_Heavy_Atoms 20

Number_Rings 3

Number_Bonds 32

Rotat_Bonds 4

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 3.84

logP 4.1376

PSA 96.39

MR 81.9745

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 73.17539

PM7_Total_Energy_ev -2997.11209

PM7_Electronic_Energy_ev -19199.33191

PM7_Dipole_Debye 4.23309

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.176

PM7_LUMO_Energy_ev -1.381

PM7_COSMO_Area_square_ang 304.31

PM7_COSMO_Volue_cubic_ang 331.19

PM7_Electron_Affinity_ev 1.381

PM7_Ionization_Energy_ev 9.176

PM7_Energy_Gap_ev 7.795

PM7_Global_Hardness_ev 3.8975

PM7_Global_Softness_ev 0.25657472738935216

PM7_Chemical_Potential_ev -5.2785

PM7_Electronigativity_ev 5.2785

PM7_Back_Donation_Energy_ev -0.974375

PM7_Electrophilicity_ev 3.574414656831302

OPENEYE_Name ~{S}-pyrimidin-2-yl 5-phenylthiophene-2-carbothioate

SMILES c1ccc(cc1)c2ccc(s2)C(=O)Sc3ncccn3

Canonical_SMILES O=C(c1ccc(s1)c1ccccc1)Sc1ncccn1

InChI 1/C15H10N2OS2/c18-14(20-15-16-9-4-10-17-15)13-8-7-12(19-13)11-5-2-1-3-6-11/h1-10H

InChI_3D 1S/C15H10N2OS2/c18-14(20-15-16-9-4-10-17-15)13-8-7-12(19-13)11-5-2-1-3-6-11/h1-10H

AuxInfo 1/0/N:1,2,3,8,4,5,6,7,9,10,11,12,13,15,14,16,17,18,19,20/E:(2,3)(5,6)(9,10)(16,17)/rA:30nCCCCCCCCCCCCCCCNNOSSHHHHHHHHHH/rB:d1;s1;s2;d3;;s6;;d8;s8;d4s5;d6s11;d7;;s13;s9d14;d10s14;d15;s12s13;s14s15;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;/rC:8.0511,3.0166,0;7.4648,2.2065,0;7.648,3.9318,0;6.4652,2.3126,0;6.6484,4.0379,0;4.5611,4.2025,0;3.5812,3.9958,0;;0,1.0051,0;.8674,-.4976,0;6.0519,3.2289,0;5.0575,3.3345,0;3.4726,3.0001,0;1.7348,1.0051,0;2.6052,2.5026,0;.8674,1.5126,0;1.7348,0,0;1.7406,3.0051,0;4.3896,2.5898,0;2.6023,1.5026,0;8.5483,2.9638,0;7.6683,1.7498,0;7.9429,4.3356,0;6.1721,1.9076,0;6.4469,4.4955,0;4.7658,4.6587,0;3.2105,4.3313,0;-.4327,-.2506,0;-.4337,1.2538,0;.8674,-.9976,0;

Duplicates CHEMBL5186338

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186338.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186338.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186338.sdf

Formula	C₁₅H₁₀N₂OS₂
MW	298.38
InChIKey	KLHGPGIQPWAONQ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	30
Number_Heavy_Atoms	20
Number_Rings	3
Number_Bonds	32
Rotat_Bonds	4
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	3.84
logP	4.1376
PSA	96.39
MR	81.9745
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	73.17539
PM7_Total_Energy_ev	-2997.11209
PM7_Electronic_Energy_ev	-19199.33191
PM7_Dipole_Debye	4.23309
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.176
PM7_LUMO_Energy_ev	-1.381
PM7_COSMO_Area_square_ang	304.31
PM7_COSMO_Volue_cubic_ang	331.19
PM7_Electron_Affinity_ev	1.381
PM7_Ionization_Energy_ev	9.176
PM7_Energy_Gap_ev	7.795
PM7_Global_Hardness_ev	3.8975
PM7_Global_Softness_ev	0.25657472738935216
PM7_Chemical_Potential_ev	-5.2785
PM7_Electronigativity_ev	5.2785
PM7_Back_Donation_Energy_ev	-0.974375
PM7_Electrophilicity_ev	3.574414656831302
OPENEYE_Name	~{S}-pyrimidin-2-yl 5-phenylthiophene-2-carbothioate
SMILES	c1ccc(cc1)c2ccc(s2)C(=O)Sc3ncccn3
Canonical_SMILES	O=C(c1ccc(s1)c1ccccc1)Sc1ncccn1
InChI	1/C15H10N2OS2/c18-14(20-15-16-9-4-10-17-15)13-8-7-12(19-13)11-5-2-1-3-6-11/h1-10H
InChI_3D	1S/C15H10N2OS2/c18-14(20-15-16-9-4-10-17-15)13-8-7-12(19-13)11-5-2-1-3-6-11/h1-10H
AuxInfo	1/0/N:1,2,3,8,4,5,6,7,9,10,11,12,13,15,14,16,17,18,19,20/E:(2,3)(5,6)(9,10)(16,17)/rA:30nCCCCCCCCCCCCCCCNNOSSHHHHHHHHHH/rB:d1;s1;s2;d3;;s6;;d8;s8;d4s5;d6s11;d7;;s13;s9d14;d10s14;d15;s12s13;s14s15;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;/rC:8.0511,3.0166,0;7.4648,2.2065,0;7.648,3.9318,0;6.4652,2.3126,0;6.6484,4.0379,0;4.5611,4.2025,0;3.5812,3.9958,0;;0,1.0051,0;.8674,-.4976,0;6.0519,3.2289,0;5.0575,3.3345,0;3.4726,3.0001,0;1.7348,1.0051,0;2.6052,2.5026,0;.8674,1.5126,0;1.7348,0,0;1.7406,3.0051,0;4.3896,2.5898,0;2.6023,1.5026,0;8.5483,2.9638,0;7.6683,1.7498,0;7.9429,4.3356,0;6.1721,1.9076,0;6.4469,4.4955,0;4.7658,4.6587,0;3.2105,4.3313,0;-.4327,-.2506,0;-.4337,1.2538,0;.8674,-.9976,0;
Duplicates	CHEMBL5186338
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186338.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186338.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186338.sdf