CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL100470 (488)

Formula C₁₄H₁₂N₂OS

MW 256.32

InChIKey SXNBHGOEGOFSDJ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 30

Number_Heavy_Atoms 18

Number_Rings 3

Number_Bonds 32

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 3

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 3.5

logP 3.064

PSA 63.13

MR 75.149

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 25.6078

PM7_Total_Energy_ev -2725.66734

PM7_Electronic_Energy_ev -18207.1852

PM7_Dipole_Debye 1.24931

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.537

PM7_LUMO_Energy_ev -1.016

PM7_COSMO_Area_square_ang 263.23

PM7_COSMO_Volue_cubic_ang 296.44

PM7_Electron_Affinity_ev 1.016

PM7_Ionization_Energy_ev 8.537

PM7_Energy_Gap_ev 7.521

PM7_Global_Hardness_ev 3.7605

PM7_Global_Softness_ev 0.26592208482914503

PM7_Chemical_Potential_ev -4.7765

PM7_Electronigativity_ev 4.7765

PM7_Back_Donation_Energy_ev -0.940125

PM7_Electrophilicity_ev 3.033499833798697

OPENEYE_Name 2-(2,6-dimethylphenyl)isothiazolo[5,4-b]pyridin-3-one

SMILES c1cc(c(c(c1)C)n2c(=O)c3cccnc3s2)C

Canonical_SMILES Cc1cccc(c1n1sc2c(c1=O)cccn2)C

InChI 1/C14H12N2OS/c1-9-5-3-6-10(2)12(9)16-14(17)11-7-4-8-15-13(11)18-16/h3-8H,1-2H3

InChI_3D 1S/C14H12N2OS/c1-9-5-3-6-10(2)12(9)16-14(17)11-7-4-8-15-13(11)18-16/h3-8H,1-2H3

AuxInfo 1/0/N:13,14,1,2,4,5,3,6,8,9,7,10,11,12,15,16,17,18/E:(1,2)(5,6)(9,10)/rA:30nCCCCCCCCCCCCCCNNOSHHHHHHHHHHHH/rB:;d2;d1;s1;s2;s3;s4;d5;d8s9;d7;s7;s8;s9;d6s11;s10s12;d12;s11s16;s1;s2;s3;s4;s5;s6;s13;s13;s13;s14;s14;s14;/rC:6.2962,.5025,0;;.868,-.4978,0;5.7986,1.3699,0;5.7988,-.3651,0;0,1.0058,0;1.736,-.0012,0;4.7934,1.3699,0;4.7936,-.3651,0;4.2858,.5024,0;1.736,1.0058,0;2.6938,-.3125,0;4.296,2.2374,0;4.2962,-1.2326,0;.868,1.5138,0;3.2858,.5023,0;3.0028,-1.2636,0;2.6938,1.3169,0;6.7962,.5025,0;-.4327,-.2506,0;.8677,-.9978,0;6.0493,1.8026,0;6.0494,-.7977,0;-.4337,1.2545,0;3.8622,1.9886,0;4.7297,2.4861,0;4.0472,2.6711,0;3.8624,-.9839,0;4.7299,-1.4813,0;4.0475,-1.6664,0;

Duplicates CHEMBL100470

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100470.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100470.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100470.sdf

Formula	C₁₄H₁₂N₂OS
MW	256.32
InChIKey	SXNBHGOEGOFSDJ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	30
Number_Heavy_Atoms	18
Number_Rings	3
Number_Bonds	32
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	3
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	3.5
logP	3.064
PSA	63.13
MR	75.149
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	25.6078
PM7_Total_Energy_ev	-2725.66734
PM7_Electronic_Energy_ev	-18207.1852
PM7_Dipole_Debye	1.24931
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.537
PM7_LUMO_Energy_ev	-1.016
PM7_COSMO_Area_square_ang	263.23
PM7_COSMO_Volue_cubic_ang	296.44
PM7_Electron_Affinity_ev	1.016
PM7_Ionization_Energy_ev	8.537
PM7_Energy_Gap_ev	7.521
PM7_Global_Hardness_ev	3.7605
PM7_Global_Softness_ev	0.26592208482914503
PM7_Chemical_Potential_ev	-4.7765
PM7_Electronigativity_ev	4.7765
PM7_Back_Donation_Energy_ev	-0.940125
PM7_Electrophilicity_ev	3.033499833798697
OPENEYE_Name	2-(2,6-dimethylphenyl)isothiazolo[5,4-b]pyridin-3-one
SMILES	c1cc(c(c(c1)C)n2c(=O)c3cccnc3s2)C
Canonical_SMILES	Cc1cccc(c1n1sc2c(c1=O)cccn2)C
InChI	1/C14H12N2OS/c1-9-5-3-6-10(2)12(9)16-14(17)11-7-4-8-15-13(11)18-16/h3-8H,1-2H3
InChI_3D	1S/C14H12N2OS/c1-9-5-3-6-10(2)12(9)16-14(17)11-7-4-8-15-13(11)18-16/h3-8H,1-2H3
AuxInfo	1/0/N:13,14,1,2,4,5,3,6,8,9,7,10,11,12,15,16,17,18/E:(1,2)(5,6)(9,10)/rA:30nCCCCCCCCCCCCCCNNOSHHHHHHHHHHHH/rB:;d2;d1;s1;s2;s3;s4;d5;d8s9;d7;s7;s8;s9;d6s11;s10s12;d12;s11s16;s1;s2;s3;s4;s5;s6;s13;s13;s13;s14;s14;s14;/rC:6.2962,.5025,0;;.868,-.4978,0;5.7986,1.3699,0;5.7988,-.3651,0;0,1.0058,0;1.736,-.0012,0;4.7934,1.3699,0;4.7936,-.3651,0;4.2858,.5024,0;1.736,1.0058,0;2.6938,-.3125,0;4.296,2.2374,0;4.2962,-1.2326,0;.868,1.5138,0;3.2858,.5023,0;3.0028,-1.2636,0;2.6938,1.3169,0;6.7962,.5025,0;-.4327,-.2506,0;.8677,-.9978,0;6.0493,1.8026,0;6.0494,-.7977,0;-.4337,1.2545,0;3.8622,1.9886,0;4.7297,2.4861,0;4.0472,2.6711,0;3.8624,-.9839,0;4.7299,-1.4813,0;4.0475,-1.6664,0;
Duplicates	CHEMBL100470
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100470.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100470.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100470.sdf