CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5197299 (2540161)

Formula C₂₄H₂₈N₂O₃S

MW 424.56

InChIKey RZOFEYALUOMNJZ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 58

Number_Heavy_Atoms 30

Number_Rings 3

Number_Bonds 60

Rotat_Bonds 10

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 4.96

logP 5.3375

PSA 79.9

MR 121.357

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -51.91431

PM7_Total_Energy_ev -4760.01846

PM7_Electronic_Energy_ev -40994.8442

PM7_Dipole_Debye 5.75798

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.928

PM7_LUMO_Energy_ev -0.963

PM7_COSMO_Area_square_ang 453.49

PM7_COSMO_Volue_cubic_ang 525.04

PM7_Electron_Affinity_ev 0.963

PM7_Ionization_Energy_ev 8.928

PM7_Energy_Gap_ev 7.965

PM7_Global_Hardness_ev 3.9825

PM7_Global_Softness_ev 0.25109855618330196

PM7_Chemical_Potential_ev -4.9455

PM7_Electronigativity_ev 4.9455

PM7_Back_Donation_Energy_ev -0.995625

PM7_Electrophilicity_ev 3.070680508474576

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

SMILES c1cc(ccc1C(=O)N(Cc2csc(n2)COc3ccc(cc3)C)CC(C)C)OC

Canonical_SMILES COc1ccc(cc1)C(=O)N(Cc1csc(n1)COc1ccc(cc1)C)CC(C)C

InChI 1/C24H28N2O3S/c1-17(2)13-26(24(27)19-7-11-21(28-4)12-8-19)14-20-16-30-23(25-20)15-29-22-9-5-18(3)6-10-22/h5-12,16-17H,13-15H2,1-4H3

InChI_3D 1S/C24H28N2O3S/c1-17(2)13-26(24(27)19-7-11-21(28-4)12-8-19)14-20-16-30-23(25-20)15-29-22-9-5-18(3)6-10-22/h5-12,16-17H,13-15H2,1-4H3

AuxInfo 1/0/N:18,19,17,20,3,4,1,2,7,8,5,6,23,21,22,9,24,11,10,14,12,13,15,16,25,26,27,28,29,30/E:(1,2)(5,6)(7,8)(9,10)(11,12)/rA:58nCCCCCCCCCCCCCCCCCCCCCCCCNNOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;;s1d2;s3d4;s5d6;s7d8;d9;;s10;s11;;;;s14;s15;;s18s19s23;s14d15;s16s21s23;d16;s12s20;s13s22;s9s15;s1;s2;s3;s4;s5;s6;s7;s8;s9;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;s23;s23;s24;/rC:1.3709,-3.6311,0;1.5545,-1.9058,0;4.4999,-.7604,0;5.6626,.5274,0;2.3704,-3.7375,0;2.5541,-2.0122,0;3.7538,-.0868,0;4.9165,1.201,0;-.3065,.9519,0;.968,-2.7158,0;5.4505,-.4499,0;2.9671,-2.9286,0;3.9583,.8973,0;;1.3131,.9519,0;-.7722,-2.5306,0;6.1928,-1.12,0;-3.2723,-2.3992,0;-4.1609,-1.2989,0;4.367,-3.9485,0;-.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;3.9615,-3.0344,0;3.216,1.5674,0;.5007,1.5426,0;1.0758,-4.0348,0;1.3511,-1.4491,0;4.396,-1.2495,0;6.1385,.6806,0;2.5718,-4.1951,0;2.8473,-1.6072,0;3.2785,-.2421,0;5.0225,1.6896,0;-.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;3.9099,-4.1513,0;4.5698,-4.4056,0;4.824,-3.7458,0;-.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 CHEMBL5197299

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197299.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197299.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197299.sdf

Formula	C₂₄H₂₈N₂O₃S
MW	424.56
InChIKey	RZOFEYALUOMNJZ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	58
Number_Heavy_Atoms	30
Number_Rings	3
Number_Bonds	60
Rotat_Bonds	10
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	4.96
logP	5.3375
PSA	79.9
MR	121.357
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-51.91431
PM7_Total_Energy_ev	-4760.01846
PM7_Electronic_Energy_ev	-40994.8442
PM7_Dipole_Debye	5.75798
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.928
PM7_LUMO_Energy_ev	-0.963
PM7_COSMO_Area_square_ang	453.49
PM7_COSMO_Volue_cubic_ang	525.04
PM7_Electron_Affinity_ev	0.963
PM7_Ionization_Energy_ev	8.928
PM7_Energy_Gap_ev	7.965
PM7_Global_Hardness_ev	3.9825
PM7_Global_Softness_ev	0.25109855618330196
PM7_Chemical_Potential_ev	-4.9455
PM7_Electronigativity_ev	4.9455
PM7_Back_Donation_Energy_ev	-0.995625
PM7_Electrophilicity_ev	3.070680508474576
OPENEYE_Name	~{N}-isobutyl-4-methoxy-~{N}-[[2-[(4-methylphenoxy)methyl]thiazol-4-yl]methyl]benzamide
SMILES	c1cc(ccc1C(=O)N(Cc2csc(n2)COc3ccc(cc3)C)CC(C)C)OC
Canonical_SMILES	COc1ccc(cc1)C(=O)N(Cc1csc(n1)COc1ccc(cc1)C)CC(C)C
InChI	1/C24H28N2O3S/c1-17(2)13-26(24(27)19-7-11-21(28-4)12-8-19)14-20-16-30-23(25-20)15-29-22-9-5-18(3)6-10-22/h5-12,16-17H,13-15H2,1-4H3
InChI_3D	1S/C24H28N2O3S/c1-17(2)13-26(24(27)19-7-11-21(28-4)12-8-19)14-20-16-30-23(25-20)15-29-22-9-5-18(3)6-10-22/h5-12,16-17H,13-15H2,1-4H3
AuxInfo	1/0/N:18,19,17,20,3,4,1,2,7,8,5,6,23,21,22,9,24,11,10,14,12,13,15,16,25,26,27,28,29,30/E:(1,2)(5,6)(7,8)(9,10)(11,12)/rA:58nCCCCCCCCCCCCCCCCCCCCCCCCNNOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;;s1d2;s3d4;s5d6;s7d8;d9;;s10;s11;;;;s14;s15;;s18s19s23;s14d15;s16s21s23;d16;s12s20;s13s22;s9s15;s1;s2;s3;s4;s5;s6;s7;s8;s9;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;s23;s23;s24;/rC:1.3709,-3.6311,0;1.5545,-1.9058,0;4.4999,-.7604,0;5.6626,.5274,0;2.3704,-3.7375,0;2.5541,-2.0122,0;3.7538,-.0868,0;4.9165,1.201,0;-.3065,.9519,0;.968,-2.7158,0;5.4505,-.4499,0;2.9671,-2.9286,0;3.9583,.8973,0;;1.3131,.9519,0;-.7722,-2.5306,0;6.1928,-1.12,0;-3.2723,-2.3992,0;-4.1609,-1.2989,0;4.367,-3.9485,0;-.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;3.9615,-3.0344,0;3.216,1.5674,0;.5007,1.5426,0;1.0758,-4.0348,0;1.3511,-1.4491,0;4.396,-1.2495,0;6.1385,.6806,0;2.5718,-4.1951,0;2.8473,-1.6072,0;3.2785,-.2421,0;5.0225,1.6896,0;-.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;3.9099,-4.1513,0;4.5698,-4.4056,0;4.824,-3.7458,0;-.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	CHEMBL5197299
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197299.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197299.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197299.sdf