CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL101858 (1996)

Formula C₁₈H₂₀N₂OS

MW 312.43

InChIKey POFKYHKGBXJQGG-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 42

Number_Heavy_Atoms 22

Number_Rings 3

Number_Bonds 44

Rotat_Bonds 3

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 1

XLogP3 0

XLogP 5.06

logP 4.694

PSA 63.13

MR 94.377

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 5.59409

PM7_Total_Energy_ev -3325.37881

PM7_Electronic_Energy_ev -26479.45151

PM7_Dipole_Debye 0.98099

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -8.541

PM7_LUMO_Energy_ev -0.952

PM7_COSMO_Area_square_ang 325.16

PM7_COSMO_Volue_cubic_ang 390.55

PM7_Electron_Affinity_ev 0.952

PM7_Ionization_Energy_ev 8.541

PM7_Energy_Gap_ev 7.589

PM7_Global_Hardness_ev 3.7945

PM7_Global_Softness_ev 0.2635393332454869

PM7_Chemical_Potential_ev -4.7465

PM7_Electronigativity_ev 4.7465

PM7_Back_Donation_Energy_ev -0.948625

PM7_Electrophilicity_ev 2.968673375938859

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

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

Canonical_SMILES CC(c1cccc(c1n1sc2c(c1=O)cccn2)C(C)C)C

InChI 1/C18H20N2OS/c1-11(2)13-7-5-8-14(12(3)4)16(13)20-18(21)15-9-6-10-19-17(15)22-20/h5-12H,1-4H3

InChI_3D 1S/C18H20N2OS/c1-11(2)13-7-5-8-14(12(3)4)16(13)20-18(21)15-9-6-10-19-17(15)22-20/h5-12H,1-4H3

AuxInfo 1/0/N:13,14,15,16,1,2,4,5,3,6,17,18,8,9,7,10,11,12,19,20,21,22/E:(1,2,3,4)(7,8)(11,12)(13,14)/rA:42nCCCCCCCCCCCCCCCCCCNNOSHHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;s1;s2;s3;s4;d5;d8s9;d7;s7;;;;;s8s13s14;s9s15s16;d6s11;s10s12;d12;s11s20;s1;s2;s3;s4;s5;s6;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s18;/rC:7.0462,.5025,0;;.868,-.4978,0;6.5486,1.37,0;6.5488,-.365,0;0,1.0058,0;1.736,-.0012,0;5.5434,1.3699,0;5.5436,-.3651,0;5.0358,.5024,0;1.736,1.0058,0;2.6938,-.3125,0;5.9134,2.7349,0;4.5485,3.1049,0;5.9137,-1.73,0;4.5488,-2.1001,0;5.046,2.2374,0;5.0462,-1.2326,0;.868,1.5138,0;3.2858,.5023,0;3.0028,-1.2636,0;2.6938,1.3169,0;7.5462,.5026,0;-.4327,-.2506,0;.8677,-.9978,0;6.7993,1.8027,0;6.7994,-.7976,0;-.4337,1.2545,0;6.1622,2.3012,0;5.6647,3.1686,0;6.3472,2.9836,0;4.1147,2.8561,0;4.9822,3.3536,0;4.2997,3.5386,0;6.1624,-1.2962,0;5.665,-2.1637,0;6.3474,-1.9787,0;4.9825,-2.3488,0;4.115,-1.8514,0;4.3001,-2.5339,0;4.6122,1.9887,0;4.6124,-.9839,0;

Duplicates CHEMBL101858

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101858.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101858.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101858.sdf

Formula	C₁₈H₂₀N₂OS
MW	312.43
InChIKey	POFKYHKGBXJQGG-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	42
Number_Heavy_Atoms	22
Number_Rings	3
Number_Bonds	44
Rotat_Bonds	3
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	1
XLogP3	0
XLogP	5.06
logP	4.694
PSA	63.13
MR	94.377
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	5.59409
PM7_Total_Energy_ev	-3325.37881
PM7_Electronic_Energy_ev	-26479.45151
PM7_Dipole_Debye	0.98099
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-8.541
PM7_LUMO_Energy_ev	-0.952
PM7_COSMO_Area_square_ang	325.16
PM7_COSMO_Volue_cubic_ang	390.55
PM7_Electron_Affinity_ev	0.952
PM7_Ionization_Energy_ev	8.541
PM7_Energy_Gap_ev	7.589
PM7_Global_Hardness_ev	3.7945
PM7_Global_Softness_ev	0.2635393332454869
PM7_Chemical_Potential_ev	-4.7465
PM7_Electronigativity_ev	4.7465
PM7_Back_Donation_Energy_ev	-0.948625
PM7_Electrophilicity_ev	2.968673375938859
OPENEYE_Name	2-(2,6-diisopropylphenyl)isothiazolo[5,4-b]pyridin-3-one
SMILES	c1cc(c(c(c1)C(C)C)n2c(=O)c3cccnc3s2)C(C)C
Canonical_SMILES	CC(c1cccc(c1n1sc2c(c1=O)cccn2)C(C)C)C
InChI	1/C18H20N2OS/c1-11(2)13-7-5-8-14(12(3)4)16(13)20-18(21)15-9-6-10-19-17(15)22-20/h5-12H,1-4H3
InChI_3D	1S/C18H20N2OS/c1-11(2)13-7-5-8-14(12(3)4)16(13)20-18(21)15-9-6-10-19-17(15)22-20/h5-12H,1-4H3
AuxInfo	1/0/N:13,14,15,16,1,2,4,5,3,6,17,18,8,9,7,10,11,12,19,20,21,22/E:(1,2,3,4)(7,8)(11,12)(13,14)/rA:42nCCCCCCCCCCCCCCCCCCNNOSHHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;s1;s2;s3;s4;d5;d8s9;d7;s7;;;;;s8s13s14;s9s15s16;d6s11;s10s12;d12;s11s20;s1;s2;s3;s4;s5;s6;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s18;/rC:7.0462,.5025,0;;.868,-.4978,0;6.5486,1.37,0;6.5488,-.365,0;0,1.0058,0;1.736,-.0012,0;5.5434,1.3699,0;5.5436,-.3651,0;5.0358,.5024,0;1.736,1.0058,0;2.6938,-.3125,0;5.9134,2.7349,0;4.5485,3.1049,0;5.9137,-1.73,0;4.5488,-2.1001,0;5.046,2.2374,0;5.0462,-1.2326,0;.868,1.5138,0;3.2858,.5023,0;3.0028,-1.2636,0;2.6938,1.3169,0;7.5462,.5026,0;-.4327,-.2506,0;.8677,-.9978,0;6.7993,1.8027,0;6.7994,-.7976,0;-.4337,1.2545,0;6.1622,2.3012,0;5.6647,3.1686,0;6.3472,2.9836,0;4.1147,2.8561,0;4.9822,3.3536,0;4.2997,3.5386,0;6.1624,-1.2962,0;5.665,-2.1637,0;6.3474,-1.9787,0;4.9825,-2.3488,0;4.115,-1.8514,0;4.3001,-2.5339,0;4.6122,1.9887,0;4.6124,-.9839,0;
Duplicates	CHEMBL101858
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101858.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101858.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101858.sdf