CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL109745_m2_s0_p0 (10492)

Formula C₁₈H₂₄N₂O₂S

MW 332.46

InChIKey AKTXOQVMWSFEBQ-NPVYFSBINA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 47

Number_Heavy_Atoms 23

Number_Rings 2

Number_Bonds 48

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 4

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 4.89

logP 4.5544

PSA 98.48

MR 102.694

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -52.0264

PM7_Total_Energy_ev -3674.73873

PM7_Electronic_Energy_ev -29255.09381

PM7_Dipole_Debye 4.67694

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.197

PM7_LUMO_Energy_ev -1.079

PM7_COSMO_Area_square_ang 350.61

PM7_COSMO_Volue_cubic_ang 415.63

PM7_Electron_Affinity_ev 1.079

PM7_Ionization_Energy_ev 9.197

PM7_Energy_Gap_ev 8.118

PM7_Global_Hardness_ev 4.059

PM7_Global_Softness_ev 0.2463661000246366

PM7_Chemical_Potential_ev -5.138

PM7_Electronigativity_ev 5.138

PM7_Back_Donation_Energy_ev -1.01475

PM7_Electrophilicity_ev 3.2519147573293914

OPENEYE_Name (5~{Z})-5-[(3,5-di~{tert}-butyl-4-hydroxy-phenyl)methylene]-2-imino-thiazolidin-4-one

SMILES c1c(cc(c(c1C(C)(C)C)O)C(C)(C)C)C=C2C(=O)NC(=N)S2

Canonical_SMILES CC(c1cc(/C=C/2SC(=N)NC2=O)cc(c1O)C(C)(C)C)(C)C

InChI 1/C18H24N2O2S/c1-17(2,3)11-7-10(8-12(14(11)21)18(4,5)6)9-13-15(22)20-16(19)23-13/h7-9,21H,1-6H3,(H2,19,20,22)/f/h19-20H

InChI_3D 1S/C18H24N2O2S/c1-17(2,3)11-7-10(8-12(14(11)21)18(4,5)6)9-13-15(22)20-16(19)23-13/h7-9,21H,1-6H3,(H2,19,20,22)/b13-9-

AuxInfo 1/1/N:11,12,13,14,15,16,1,2,10,3,4,5,7,6,8,9,17,18,19,20,22,21,23/E:(1,2,3,4,5,6)(7,8)(11,12)(17,18)/F:m/E:m/rA:47nCCCCCCCCCCCCCCCCCCNNOOSHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1s2;s1;d2;d4s5;;s7;;s3w7;;;;;;;s4s11s12s13;s5s14s15s16;w9;s8s9;d8;s6;s7s9;s1;s2;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s19;s20;s22;/rC:-.7211,2.9059,0;-2.4181,2.5445,0;-1.466,2.2386,0;-.9305,3.8891,0;-2.6274,3.5277,0;-1.8847,4.2049,0;-.3065,.9519,0;;1.3131,.9519,0;-1.2577,1.2606,0;1.0402,4.3118,0;1.1179,5.7239,0;-.2942,5.8015,0;-3.9877,5.015,0;-4.5994,3.1108,0;-5.2457,4.3687,0;.373,5.0567,0;-4.2936,4.0629,0;2.2646,1.2597,0;1.0014,0,0;-.5889,-.8082,0;-2.093,5.183,0;.5007,1.5426,0;-.2458,2.7509,0;-2.789,2.2093,0;-1.6291,.9258,0;.6678,3.9782,0;1.4127,4.6454,0;1.3738,3.9394,0;1.4515,5.3515,0;.7843,6.0963,0;1.4903,6.0575,0;.0782,6.1352,0;-.6666,5.4679,0;-.6278,6.174,0;-3.5117,4.8621,0;-4.4638,5.1679,0;-3.8348,5.491,0;-5.0755,3.2637,0;-4.1234,2.9579,0;-4.7523,2.6348,0;-5.0927,4.8448,0;-5.3986,3.8927,0;-5.7217,4.5217,0;2.3692,1.7486,0;1.2948,-.4048,0;-1.7216,5.5177,0;

Duplicates CHEMBL109745_m2_s0_p0;CHEMBL275835_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109745_m2_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109745_m2_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109745_m2_s0_p0.sdf

Formula	C₁₈H₂₄N₂O₂S
MW	332.46
InChIKey	AKTXOQVMWSFEBQ-NPVYFSBINA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	47
Number_Heavy_Atoms	23
Number_Rings	2
Number_Bonds	48
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	4
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	4.89
logP	4.5544
PSA	98.48
MR	102.694
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-52.0264
PM7_Total_Energy_ev	-3674.73873
PM7_Electronic_Energy_ev	-29255.09381
PM7_Dipole_Debye	4.67694
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.197
PM7_LUMO_Energy_ev	-1.079
PM7_COSMO_Area_square_ang	350.61
PM7_COSMO_Volue_cubic_ang	415.63
PM7_Electron_Affinity_ev	1.079
PM7_Ionization_Energy_ev	9.197
PM7_Energy_Gap_ev	8.118
PM7_Global_Hardness_ev	4.059
PM7_Global_Softness_ev	0.2463661000246366
PM7_Chemical_Potential_ev	-5.138
PM7_Electronigativity_ev	5.138
PM7_Back_Donation_Energy_ev	-1.01475
PM7_Electrophilicity_ev	3.2519147573293914
OPENEYE_Name	(5~{Z})-5-[(3,5-di~{tert}-butyl-4-hydroxy-phenyl)methylene]-2-imino-thiazolidin-4-one
SMILES	c1c(cc(c(c1C(C)(C)C)O)C(C)(C)C)C=C2C(=O)NC(=N)S2
Canonical_SMILES	CC(c1cc(/C=C/2SC(=N)NC2=O)cc(c1O)C(C)(C)C)(C)C
InChI	1/C18H24N2O2S/c1-17(2,3)11-7-10(8-12(14(11)21)18(4,5)6)9-13-15(22)20-16(19)23-13/h7-9,21H,1-6H3,(H2,19,20,22)/f/h19-20H
InChI_3D	1S/C18H24N2O2S/c1-17(2,3)11-7-10(8-12(14(11)21)18(4,5)6)9-13-15(22)20-16(19)23-13/h7-9,21H,1-6H3,(H2,19,20,22)/b13-9-
AuxInfo	1/1/N:11,12,13,14,15,16,1,2,10,3,4,5,7,6,8,9,17,18,19,20,22,21,23/E:(1,2,3,4,5,6)(7,8)(11,12)(17,18)/F:m/E:m/rA:47nCCCCCCCCCCCCCCCCCCNNOOSHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1s2;s1;d2;d4s5;;s7;;s3w7;;;;;;;s4s11s12s13;s5s14s15s16;w9;s8s9;d8;s6;s7s9;s1;s2;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s19;s20;s22;/rC:-.7211,2.9059,0;-2.4181,2.5445,0;-1.466,2.2386,0;-.9305,3.8891,0;-2.6274,3.5277,0;-1.8847,4.2049,0;-.3065,.9519,0;;1.3131,.9519,0;-1.2577,1.2606,0;1.0402,4.3118,0;1.1179,5.7239,0;-.2942,5.8015,0;-3.9877,5.015,0;-4.5994,3.1108,0;-5.2457,4.3687,0;.373,5.0567,0;-4.2936,4.0629,0;2.2646,1.2597,0;1.0014,0,0;-.5889,-.8082,0;-2.093,5.183,0;.5007,1.5426,0;-.2458,2.7509,0;-2.789,2.2093,0;-1.6291,.9258,0;.6678,3.9782,0;1.4127,4.6454,0;1.3738,3.9394,0;1.4515,5.3515,0;.7843,6.0963,0;1.4903,6.0575,0;.0782,6.1352,0;-.6666,5.4679,0;-.6278,6.174,0;-3.5117,4.8621,0;-4.4638,5.1679,0;-3.8348,5.491,0;-5.0755,3.2637,0;-4.1234,2.9579,0;-4.7523,2.6348,0;-5.0927,4.8448,0;-5.3986,3.8927,0;-5.7217,4.5217,0;2.3692,1.7486,0;1.2948,-.4048,0;-1.7216,5.5177,0;
Duplicates	CHEMBL109745_m2_s0_p0;CHEMBL275835_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109745_m2_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109745_m2_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109745_m2_s0_p0.sdf