CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL100118 (122)

Formula C₁₃H₁₄N₂OS₂

MW 278.39

InChIKey UQVQEESUXYVOER-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 32

Number_Heavy_Atoms 18

Number_Rings 2

Number_Bonds 33

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 3

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 2.96

logP 3.1509

PSA 83.27

MR 85.049

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 29.44253

PM7_Total_Energy_ev -2806.07964

PM7_Electronic_Energy_ev -18825.9777

PM7_Dipole_Debye 3.26165

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.543

PM7_LUMO_Energy_ev -1.343

PM7_COSMO_Area_square_ang 289.96

PM7_COSMO_Volue_cubic_ang 327.48

PM7_Electron_Affinity_ev 1.343

PM7_Ionization_Energy_ev 8.543

PM7_Energy_Gap_ev 7.2

PM7_Global_Hardness_ev 3.6

PM7_Global_Softness_ev 0.2777777777777778

PM7_Chemical_Potential_ev -4.943

PM7_Electronigativity_ev 4.943

PM7_Back_Donation_Energy_ev -0.9

PM7_Electrophilicity_ev 3.3935068055555555

OPENEYE_Name (3~{E})-3-[[bis(methylsulfanyl)methyleneamino]methylene]-1-methyl-indolin-2-one

SMILES c1ccc2c(c1)C(=CN=C(SC)SC)C(=O)N2C

Canonical_SMILES CSC(=N/C=C/1c2ccccc2N(C1=O)C)SC

InChI 1/C13H14N2OS2/c1-15-11-7-5-4-6-9(11)10(12(15)16)8-14-13(17-2)18-3/h4-8H,1-3H3

InChI_3D 1S/C13H14N2OS2/c1-15-11-7-5-4-6-9(11)10(12(15)16)8-14-13(17-2)18-3/h4-8H,1-3H3/b10-8+

AuxInfo 1/0/N:11,12,13,1,2,3,4,9,5,7,6,8,10,14,15,16,17,18/E:(2,3)(17,18)/rA:32nCCCCCCCCCCCCCNNOSSHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s5;s7;w7;;;;;s9d10;s6s8s11;d8;s10s12;s10s13;s1;s2;s3;s4;s9;s11;s11;s11;s12;s12;s12;s13;s13;s13;/rC:;0,1.0058,0;.868,-.4978,0;.868,1.5138,0;1.736,-.0012,0;1.736,1.0058,0;2.6938,-.3125,0;3.2858,.5023,0;3.0028,-1.2636,0;4.2899,-2.4226,0;3.0028,2.268,0;3.9297,-4.1168,0;5.9372,-1.8875,0;3.9809,-1.4715,0;2.6938,1.3169,0;4.2858,.5024,0;3.6207,-3.1657,0;5.268,-2.6306,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;.868,2.0138,0;2.6682,-1.6351,0;2.5273,2.4225,0;3.4783,2.1135,0;3.1573,2.7435,0;4.4052,-3.9623,0;3.4541,-4.2713,0;4.0842,-4.5923,0;5.5656,-1.5529,0;6.3087,-2.222,0;6.2718,-1.5159,0;

Duplicates CHEMBL100118

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100118.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100118.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100118.sdf

Formula	C₁₃H₁₄N₂OS₂
MW	278.39
InChIKey	UQVQEESUXYVOER-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	32
Number_Heavy_Atoms	18
Number_Rings	2
Number_Bonds	33
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	3
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	2.96
logP	3.1509
PSA	83.27
MR	85.049
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	29.44253
PM7_Total_Energy_ev	-2806.07964
PM7_Electronic_Energy_ev	-18825.9777
PM7_Dipole_Debye	3.26165
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.543
PM7_LUMO_Energy_ev	-1.343
PM7_COSMO_Area_square_ang	289.96
PM7_COSMO_Volue_cubic_ang	327.48
PM7_Electron_Affinity_ev	1.343
PM7_Ionization_Energy_ev	8.543
PM7_Energy_Gap_ev	7.2
PM7_Global_Hardness_ev	3.6
PM7_Global_Softness_ev	0.2777777777777778
PM7_Chemical_Potential_ev	-4.943
PM7_Electronigativity_ev	4.943
PM7_Back_Donation_Energy_ev	-0.9
PM7_Electrophilicity_ev	3.3935068055555555
OPENEYE_Name	(3~{E})-3-[[bis(methylsulfanyl)methyleneamino]methylene]-1-methyl-indolin-2-one
SMILES	c1ccc2c(c1)C(=CN=C(SC)SC)C(=O)N2C
Canonical_SMILES	CSC(=N/C=C/1c2ccccc2N(C1=O)C)SC
InChI	1/C13H14N2OS2/c1-15-11-7-5-4-6-9(11)10(12(15)16)8-14-13(17-2)18-3/h4-8H,1-3H3
InChI_3D	1S/C13H14N2OS2/c1-15-11-7-5-4-6-9(11)10(12(15)16)8-14-13(17-2)18-3/h4-8H,1-3H3/b10-8+
AuxInfo	1/0/N:11,12,13,1,2,3,4,9,5,7,6,8,10,14,15,16,17,18/E:(2,3)(17,18)/rA:32nCCCCCCCCCCCCCNNOSSHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s5;s7;w7;;;;;s9d10;s6s8s11;d8;s10s12;s10s13;s1;s2;s3;s4;s9;s11;s11;s11;s12;s12;s12;s13;s13;s13;/rC:;0,1.0058,0;.868,-.4978,0;.868,1.5138,0;1.736,-.0012,0;1.736,1.0058,0;2.6938,-.3125,0;3.2858,.5023,0;3.0028,-1.2636,0;4.2899,-2.4226,0;3.0028,2.268,0;3.9297,-4.1168,0;5.9372,-1.8875,0;3.9809,-1.4715,0;2.6938,1.3169,0;4.2858,.5024,0;3.6207,-3.1657,0;5.268,-2.6306,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;.868,2.0138,0;2.6682,-1.6351,0;2.5273,2.4225,0;3.4783,2.1135,0;3.1573,2.7435,0;4.4052,-3.9623,0;3.4541,-4.2713,0;4.0842,-4.5923,0;5.5656,-1.5529,0;6.3087,-2.222,0;6.2718,-1.5159,0;
Duplicates	CHEMBL100118
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100118.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100118.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100118.sdf