CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5189980 (2532133)

Formula C₂₁H₂₄N₂O₂S₂

MW 400.55

InChIKey MNWOJFRWOUTCQM-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 51

Number_Heavy_Atoms 27

Number_Rings 3

Number_Bonds 53

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 4

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 4.75

logP 5.3904

PSA 98.91

MR 112.742

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -5.13752

PM7_Total_Energy_ev -4219.00204

PM7_Electronic_Energy_ev -34274.26626

PM7_Dipole_Debye 4.90631

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.94

PM7_LUMO_Energy_ev -0.988

PM7_COSMO_Area_square_ang 421.04

PM7_COSMO_Volue_cubic_ang 490.07

PM7_Electron_Affinity_ev 0.988

PM7_Ionization_Energy_ev 8.94

PM7_Energy_Gap_ev 7.952

PM7_Global_Hardness_ev 3.976

PM7_Global_Softness_ev 0.2515090543259557

PM7_Chemical_Potential_ev -4.964

PM7_Electronigativity_ev 4.964

PM7_Back_Donation_Energy_ev -0.994

PM7_Electrophilicity_ev 3.0987545271629777

OPENEYE_Name ~{N}-isobutyl-~{N}-[[2-[(4-methylphenoxy)methyl]thiazol-4-yl]methyl]thiophene-2-carboxamide

SMILES c1cc(sc1)C(=O)N(Cc2csc(n2)COc3ccc(cc3)C)CC(C)C

Canonical_SMILES CC(CN(C(=O)c1cccs1)Cc1csc(n1)COc1ccc(cc1)C)C

InChI 1/C21H24N2O2S2/c1-15(2)11-23(21(24)19-5-4-10-26-19)12-17-14-27-20(22-17)13-25-18-8-6-16(3)7-9-18/h4-10,14-15H,11-13H2,1-3H3

InChI_3D 1S/C21H24N2O2S2/c1-15(2)11-23(21(24)19-5-4-10-26-19)12-17-14-27-20(22-17)13-25-18-8-6-16(3)7-9-18/h4-10,14-15H,11-13H2,1-3H3

AuxInfo 1/0/N:16,17,15,1,6,2,3,4,5,7,20,18,19,8,21,9,12,10,11,13,14,22,23,24,25,26,27/E:(1,2)(6,7)(8,9)/rA:51nCCCCCCCCCCCCCCCCCCCCCNNOOSSHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d2;s3;s1;d1;;s2d3;s4d5;d6;d8;;s11;s9;;;s12;s13;;s16s17s20;s12d13;s14s18s20;d14;s10s19;s7s11;s8s13;s1;s2;s3;s4;s5;s6;s7;s8;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;s20;s20;s21;/rC:1.7029,-3.2984,0;4.4999,-.7604,0;5.6626,.5274,0;3.7538,-.0868,0;4.9165,1.201,0;.7227,-3.5039,0;1.8075,-2.304,0;-.3065,.9519,0;5.4505,-.4499,0;3.9583,.8973,0;.2222,-2.6364,0;;1.3131,.9519,0;-.7722,-2.5306,0;6.1928,-1.12,0;-3.2723,-2.3992,0;-4.1609,-1.2989,0;-.5889,-.8082,0;2.2646,1.2597,0;-2.1721,-1.5106,0;-3.1665,-1.4048,0;1.0014,0,0;-1.1777,-1.6165,0;-1.3611,-3.3388,0;3.216,1.5674,0;.8961,-1.8914,0;.5007,1.5426,0;2.074,-3.6335,0;4.396,-1.2495,0;6.1385,.6806,0;3.2785,-.2421,0;5.0225,1.6896,0;.5186,-3.9604,0;2.2413,-2.0553,0;-.7821,1.1062,0;6.5278,-.7489,0;5.8577,-1.4912,0;6.5639,-1.4551,0;-2.7751,-2.4521,0;-3.7695,-2.3462,0;-3.3253,-2.8964,0;-4.1079,-.8017,0;-4.2138,-1.7961,0;-4.6581,-1.246,0;-.993,-.5138,0;-.1847,-1.1027,0;2.1107,1.7354,0;2.4184,.7839,0;-2.225,-2.0078,0;-2.1192,-1.0134,0;-3.1136,-.9076,0;

Duplicates CHEMBL5189980

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189980.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189980.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189980.sdf

Formula	C₂₁H₂₄N₂O₂S₂
MW	400.55
InChIKey	MNWOJFRWOUTCQM-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	51
Number_Heavy_Atoms	27
Number_Rings	3
Number_Bonds	53
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	4
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	4.75
logP	5.3904
PSA	98.91
MR	112.742
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-5.13752
PM7_Total_Energy_ev	-4219.00204
PM7_Electronic_Energy_ev	-34274.26626
PM7_Dipole_Debye	4.90631
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.94
PM7_LUMO_Energy_ev	-0.988
PM7_COSMO_Area_square_ang	421.04
PM7_COSMO_Volue_cubic_ang	490.07
PM7_Electron_Affinity_ev	0.988
PM7_Ionization_Energy_ev	8.94
PM7_Energy_Gap_ev	7.952
PM7_Global_Hardness_ev	3.976
PM7_Global_Softness_ev	0.2515090543259557
PM7_Chemical_Potential_ev	-4.964
PM7_Electronigativity_ev	4.964
PM7_Back_Donation_Energy_ev	-0.994
PM7_Electrophilicity_ev	3.0987545271629777
OPENEYE_Name	~{N}-isobutyl-~{N}-[[2-[(4-methylphenoxy)methyl]thiazol-4-yl]methyl]thiophene-2-carboxamide
SMILES	c1cc(sc1)C(=O)N(Cc2csc(n2)COc3ccc(cc3)C)CC(C)C
Canonical_SMILES	CC(CN(C(=O)c1cccs1)Cc1csc(n1)COc1ccc(cc1)C)C
InChI	1/C21H24N2O2S2/c1-15(2)11-23(21(24)19-5-4-10-26-19)12-17-14-27-20(22-17)13-25-18-8-6-16(3)7-9-18/h4-10,14-15H,11-13H2,1-3H3
InChI_3D	1S/C21H24N2O2S2/c1-15(2)11-23(21(24)19-5-4-10-26-19)12-17-14-27-20(22-17)13-25-18-8-6-16(3)7-9-18/h4-10,14-15H,11-13H2,1-3H3
AuxInfo	1/0/N:16,17,15,1,6,2,3,4,5,7,20,18,19,8,21,9,12,10,11,13,14,22,23,24,25,26,27/E:(1,2)(6,7)(8,9)/rA:51nCCCCCCCCCCCCCCCCCCCCCNNOOSSHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d2;s3;s1;d1;;s2d3;s4d5;d6;d8;;s11;s9;;;s12;s13;;s16s17s20;s12d13;s14s18s20;d14;s10s19;s7s11;s8s13;s1;s2;s3;s4;s5;s6;s7;s8;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;s20;s20;s21;/rC:1.7029,-3.2984,0;4.4999,-.7604,0;5.6626,.5274,0;3.7538,-.0868,0;4.9165,1.201,0;.7227,-3.5039,0;1.8075,-2.304,0;-.3065,.9519,0;5.4505,-.4499,0;3.9583,.8973,0;.2222,-2.6364,0;;1.3131,.9519,0;-.7722,-2.5306,0;6.1928,-1.12,0;-3.2723,-2.3992,0;-4.1609,-1.2989,0;-.5889,-.8082,0;2.2646,1.2597,0;-2.1721,-1.5106,0;-3.1665,-1.4048,0;1.0014,0,0;-1.1777,-1.6165,0;-1.3611,-3.3388,0;3.216,1.5674,0;.8961,-1.8914,0;.5007,1.5426,0;2.074,-3.6335,0;4.396,-1.2495,0;6.1385,.6806,0;3.2785,-.2421,0;5.0225,1.6896,0;.5186,-3.9604,0;2.2413,-2.0553,0;-.7821,1.1062,0;6.5278,-.7489,0;5.8577,-1.4912,0;6.5639,-1.4551,0;-2.7751,-2.4521,0;-3.7695,-2.3462,0;-3.3253,-2.8964,0;-4.1079,-.8017,0;-4.2138,-1.7961,0;-4.6581,-1.246,0;-.993,-.5138,0;-.1847,-1.1027,0;2.1107,1.7354,0;2.4184,.7839,0;-2.225,-2.0078,0;-2.1192,-1.0134,0;-3.1136,-.9076,0;
Duplicates	CHEMBL5189980
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189980.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189980.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189980.sdf