CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5192248 (2534621)

Formula C₁₅H₁₃N₃OS

MW 283.35

InChIKey HXVWPRGRPGGACU-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 33

Number_Heavy_Atoms 20

Number_Rings 3

Number_Bonds 35

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 2.88

logP 3.5072

PSA 83.94

MR 80.4502

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 46.05349

PM7_Total_Energy_ev -3047.69593

PM7_Electronic_Energy_ev -21011.33777

PM7_Dipole_Debye 6.13991

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.658

PM7_LUMO_Energy_ev -1.263

PM7_COSMO_Area_square_ang 297.5

PM7_COSMO_Volue_cubic_ang 329.34

PM7_Electron_Affinity_ev 1.263

PM7_Ionization_Energy_ev 8.658

PM7_Energy_Gap_ev 7.395

PM7_Global_Hardness_ev 3.6975

PM7_Global_Softness_ev 0.2704530087897228

PM7_Chemical_Potential_ev -4.9605

PM7_Electronigativity_ev 4.9605

PM7_Back_Donation_Energy_ev -0.924375

PM7_Electrophilicity_ev 3.3274591277890466

OPENEYE_Name ~{S}-(4,6-dimethylpyrimidin-2-yl) 1~{H}-indole-2-carbothioate

SMILES c1ccc2c(c1)cc([nH]2)C(=O)Sc3nc(cc(n3)C)C

Canonical_SMILES Cc1cc(C)nc(n1)SC(=O)c1cc2c([nH]1)cccc2

InChI 1/C15H13N3OS/c1-9-7-10(2)17-15(16-9)20-14(19)13-8-11-5-3-4-6-12(11)18-13/h3-8,18H,1-2H3

InChI_3D 1S/C15H13N3OS/c1-9-7-10(2)17-15(16-9)20-14(19)13-8-11-5-3-4-6-12(11)18-13/h3-8,18H,1-2H3

AuxInfo 1/0/N:14,15,1,2,3,4,6,5,10,11,7,8,9,13,12,16,17,18,19,20/E:(1,2)(9,10)(16,17)/rA:33nCCCCCCCCCCCCCCCNNNOSHHHHHHHHHHHHH/rB:d1;s1;s2;;;d3s5;d4s7;d5;d6;s6;;s9;s10;s11;s10d12;d11s12;s8s9;d13;s12s13;s1;s2;s3;s4;s5;s6;s14;s14;s14;s15;s15;s15;s18;/rC:;0,1.0058,0;.868,-.4978,0;.868,1.5138,0;2.6938,-.3125,0;7.7907,1.3774,0;1.736,-.0012,0;1.736,1.0058,0;3.2858,.5023,0;7.2907,.5055,0;7.2857,2.2406,0;5.7857,1.3685,0;4.2858,.5024,0;7.7957,-.3576,0;7.7832,3.1081,0;6.2858,.4967,0;6.2857,2.2404,0;2.6938,1.3169,0;4.7858,-.3636,0;4.7857,1.3684,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;.868,2.0138,0;2.8483,-.788,0;8.2907,1.3796,0;8.2273,-.1051,0;7.3642,-.6101,0;8.0483,-.7891,0;7.3494,3.3568,0;8.2169,2.8593,0;8.0319,3.5418,0;2.8483,1.7924,0;

Duplicates CHEMBL5192248

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192248.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192248.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192248.sdf

Formula	C₁₅H₁₃N₃OS
MW	283.35
InChIKey	HXVWPRGRPGGACU-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	33
Number_Heavy_Atoms	20
Number_Rings	3
Number_Bonds	35
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	2.88
logP	3.5072
PSA	83.94
MR	80.4502
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	46.05349
PM7_Total_Energy_ev	-3047.69593
PM7_Electronic_Energy_ev	-21011.33777
PM7_Dipole_Debye	6.13991
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.658
PM7_LUMO_Energy_ev	-1.263
PM7_COSMO_Area_square_ang	297.5
PM7_COSMO_Volue_cubic_ang	329.34
PM7_Electron_Affinity_ev	1.263
PM7_Ionization_Energy_ev	8.658
PM7_Energy_Gap_ev	7.395
PM7_Global_Hardness_ev	3.6975
PM7_Global_Softness_ev	0.2704530087897228
PM7_Chemical_Potential_ev	-4.9605
PM7_Electronigativity_ev	4.9605
PM7_Back_Donation_Energy_ev	-0.924375
PM7_Electrophilicity_ev	3.3274591277890466
OPENEYE_Name	~{S}-(4,6-dimethylpyrimidin-2-yl) 1~{H}-indole-2-carbothioate
SMILES	c1ccc2c(c1)cc([nH]2)C(=O)Sc3nc(cc(n3)C)C
Canonical_SMILES	Cc1cc(C)nc(n1)SC(=O)c1cc2c([nH]1)cccc2
InChI	1/C15H13N3OS/c1-9-7-10(2)17-15(16-9)20-14(19)13-8-11-5-3-4-6-12(11)18-13/h3-8,18H,1-2H3
InChI_3D	1S/C15H13N3OS/c1-9-7-10(2)17-15(16-9)20-14(19)13-8-11-5-3-4-6-12(11)18-13/h3-8,18H,1-2H3
AuxInfo	1/0/N:14,15,1,2,3,4,6,5,10,11,7,8,9,13,12,16,17,18,19,20/E:(1,2)(9,10)(16,17)/rA:33nCCCCCCCCCCCCCCCNNNOSHHHHHHHHHHHHH/rB:d1;s1;s2;;;d3s5;d4s7;d5;d6;s6;;s9;s10;s11;s10d12;d11s12;s8s9;d13;s12s13;s1;s2;s3;s4;s5;s6;s14;s14;s14;s15;s15;s15;s18;/rC:;0,1.0058,0;.868,-.4978,0;.868,1.5138,0;2.6938,-.3125,0;7.7907,1.3774,0;1.736,-.0012,0;1.736,1.0058,0;3.2858,.5023,0;7.2907,.5055,0;7.2857,2.2406,0;5.7857,1.3685,0;4.2858,.5024,0;7.7957,-.3576,0;7.7832,3.1081,0;6.2858,.4967,0;6.2857,2.2404,0;2.6938,1.3169,0;4.7858,-.3636,0;4.7857,1.3684,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;.868,2.0138,0;2.8483,-.788,0;8.2907,1.3796,0;8.2273,-.1051,0;7.3642,-.6101,0;8.0483,-.7891,0;7.3494,3.3568,0;8.2169,2.8593,0;8.0319,3.5418,0;2.8483,1.7924,0;
Duplicates	CHEMBL5192248
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192248.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192248.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192248.sdf