CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL103746 (3860)

Formula C₁₃H₁₄N₂O₂S₂

MW 294.39

InChIKey JJQPWCPYNJNWID-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 33

Number_Heavy_Atoms 19

Number_Rings 2

Number_Bonds 34

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 4

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 3.22

logP 3.0825

PSA 92.5

MR 86.134

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 29.91976

PM7_Total_Energy_ev -3099.55733

PM7_Electronic_Energy_ev -20920.00359

PM7_Dipole_Debye 3.71768

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.615

PM7_LUMO_Energy_ev -1.45

PM7_COSMO_Area_square_ang 301.47

PM7_COSMO_Volue_cubic_ang 340.37

PM7_Electron_Affinity_ev 1.45

PM7_Ionization_Energy_ev 8.615

PM7_Energy_Gap_ev 7.165

PM7_Global_Hardness_ev 3.5825

PM7_Global_Softness_ev 0.2791346824842987

PM7_Chemical_Potential_ev -5.0325

PM7_Electronigativity_ev 5.0325

PM7_Back_Donation_Energy_ev -0.895625

PM7_Electrophilicity_ev 3.5346903349616188

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

SMILES c1ccc2c(c1)C(=CN=C(SC)SC)C(=O)N2OC

Canonical_SMILES CON1C(=O)/C(=C/N=C(SC)SC)/c2c1cccc2

InChI 1/C13H14N2O2S2/c1-17-15-11-7-5-4-6-9(11)10(12(15)16)8-14-13(18-2)19-3/h4-8H,1-3H3

InChI_3D 1S/C13H14N2O2S2/c1-17-15-11-7-5-4-6-9(11)10(12(15)16)8-14-13(18-2)19-3/h4-8H,1-3H3/b10-8+

AuxInfo 1/0/N:11,12,13,1,2,3,4,9,5,7,6,8,10,14,15,16,17,18,19/E:(2,3)(18,19)/rA:33nCCCCCCCCCCCCCNNOOSSHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s5;s7;w7;;;;;s9d10;s6s8;d8;s11s15;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;2.3337,3.0111,0;3.9297,-4.1168,0;5.9372,-1.8875,0;3.9809,-1.4715,0;2.6938,1.3169,0;4.2858,.5024,0;3.0028,2.268,0;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;2.7052,3.3457,0;1.9991,3.3827,0;1.9621,2.6765,0;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 CHEMBL103746

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103746.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103746.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103746.sdf

Formula	C₁₃H₁₄N₂O₂S₂
MW	294.39
InChIKey	JJQPWCPYNJNWID-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	33
Number_Heavy_Atoms	19
Number_Rings	2
Number_Bonds	34
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	4
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	3.22
logP	3.0825
PSA	92.5
MR	86.134
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	29.91976
PM7_Total_Energy_ev	-3099.55733
PM7_Electronic_Energy_ev	-20920.00359
PM7_Dipole_Debye	3.71768
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.615
PM7_LUMO_Energy_ev	-1.45
PM7_COSMO_Area_square_ang	301.47
PM7_COSMO_Volue_cubic_ang	340.37
PM7_Electron_Affinity_ev	1.45
PM7_Ionization_Energy_ev	8.615
PM7_Energy_Gap_ev	7.165
PM7_Global_Hardness_ev	3.5825
PM7_Global_Softness_ev	0.2791346824842987
PM7_Chemical_Potential_ev	-5.0325
PM7_Electronigativity_ev	5.0325
PM7_Back_Donation_Energy_ev	-0.895625
PM7_Electrophilicity_ev	3.5346903349616188
OPENEYE_Name	(3~{E})-3-[[bis(methylsulfanyl)methyleneamino]methylene]-1-methoxy-indolin-2-one
SMILES	c1ccc2c(c1)C(=CN=C(SC)SC)C(=O)N2OC
Canonical_SMILES	CON1C(=O)/C(=C/N=C(SC)SC)/c2c1cccc2
InChI	1/C13H14N2O2S2/c1-17-15-11-7-5-4-6-9(11)10(12(15)16)8-14-13(18-2)19-3/h4-8H,1-3H3
InChI_3D	1S/C13H14N2O2S2/c1-17-15-11-7-5-4-6-9(11)10(12(15)16)8-14-13(18-2)19-3/h4-8H,1-3H3/b10-8+
AuxInfo	1/0/N:11,12,13,1,2,3,4,9,5,7,6,8,10,14,15,16,17,18,19/E:(2,3)(18,19)/rA:33nCCCCCCCCCCCCCNNOOSSHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s5;s7;w7;;;;;s9d10;s6s8;d8;s11s15;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;2.3337,3.0111,0;3.9297,-4.1168,0;5.9372,-1.8875,0;3.9809,-1.4715,0;2.6938,1.3169,0;4.2858,.5024,0;3.0028,2.268,0;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;2.7052,3.3457,0;1.9991,3.3827,0;1.9621,2.6765,0;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	CHEMBL103746
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103746.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103746.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103746.sdf