CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5199688 (2542678)

Formula C₂₄H₂₈N₂O₂S

MW 408.56

InChIKey VCAMFFPZVDHSGD-UHFFFAOYNA-N

Entry_Date 2023-10-01

Net_Charge 0

Number_Atoms 57

Number_Heavy_Atoms 29

Number_Rings 3

Number_Bonds 59

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 1

XLogP3 0

XLogP 5.4

logP 5.6373

PSA 70.67

MR 119.831

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -21.45447

PM7_Total_Energy_ev -4465.15442

PM7_Electronic_Energy_ev -39466.37581

PM7_Dipole_Debye 5.04518

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.967

PM7_LUMO_Energy_ev -0.977

PM7_COSMO_Area_square_ang 428.87

PM7_COSMO_Volue_cubic_ang 521.55

PM7_Electron_Affinity_ev 0.977

PM7_Ionization_Energy_ev 8.967

PM7_Energy_Gap_ev 7.99

PM7_Global_Hardness_ev 3.995

PM7_Global_Softness_ev 0.2503128911138924

PM7_Chemical_Potential_ev -4.972

PM7_Electronigativity_ev 4.972

PM7_Back_Donation_Energy_ev -0.99875

PM7_Electrophilicity_ev 3.093965456821026

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

SMILES c1ccc(c(c1)C(=O)N(Cc2csc(n2)COc3ccc(cc3)C)CC(C)C)C

Canonical_SMILES CC(CN(C(=O)c1ccccc1C)Cc1csc(n1)COc1ccc(cc1)C)C

InChI 1/C24H28N2O2S/c1-17(2)13-26(24(27)22-8-6-5-7-19(22)4)14-20-16-29-23(25-20)15-28-21-11-9-18(3)10-12-21/h5-12,16-17H,13-15H2,1-4H3

InChI_3D 1S/C24H28N2O2S/c1-17(2)13-26(24(27)22-8-6-5-7-19(22)4)14-20-16-29-23(25-20)15-28-21-11-9-18(3)10-12-21/h5-12,16-17H,13-15H2,1-4H3

AuxInfo 1/0/N:19,20,17,18,2,1,4,3,5,6,7,8,23,21,22,9,24,11,12,14,13,10,15,16,25,26,27,28,29/E:(1,2)(9,10)(11,12)/rA:57nCCCCCCCCCCCCCCCCCCCCCCCCNNOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;d5;s6;;d3;s5d6;d4s10;s7d8;d9;;s10;s11;s12;;;s14;s15;;s19s20s23;s14d15;s16s21s23;d16;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:2.5519,-2.0074,0;2.9628,-2.9191,0;1.5575,-1.9016,0;2.3733,-3.7333,0;4.4999,-.7604,0;5.6626,.5274,0;3.7538,-.0868,0;4.9165,1.201,0;-.3065,.9519,0;.968,-2.7158,0;5.4505,-.4499,0;1.3729,-3.6358,0;3.9583,.8973,0;;1.3131,.9519,0;-.7722,-2.5306,0;6.1928,-1.12,0;.7864,-4.4457,0;-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;.5007,1.5426,0;2.8452,-1.6024,0;3.4602,-2.9699,0;1.354,-1.4449,0;2.5787,-4.1892,0;4.396,-1.2495,0;6.1385,.6806,0;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;1.1914,-4.739,0;.3814,-4.1525,0;.4932,-4.8507,0;-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 CHEMBL5199688

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199688.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199688.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199688.sdf

Formula	C₂₄H₂₈N₂O₂S
MW	408.56
InChIKey	VCAMFFPZVDHSGD-UHFFFAOYNA-N
Entry_Date	2023-10-01
Net_Charge	0
Number_Atoms	57
Number_Heavy_Atoms	29
Number_Rings	3
Number_Bonds	59
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	1
XLogP3	0
XLogP	5.4
logP	5.6373
PSA	70.67
MR	119.831
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-21.45447
PM7_Total_Energy_ev	-4465.15442
PM7_Electronic_Energy_ev	-39466.37581
PM7_Dipole_Debye	5.04518
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.967
PM7_LUMO_Energy_ev	-0.977
PM7_COSMO_Area_square_ang	428.87
PM7_COSMO_Volue_cubic_ang	521.55
PM7_Electron_Affinity_ev	0.977
PM7_Ionization_Energy_ev	8.967
PM7_Energy_Gap_ev	7.99
PM7_Global_Hardness_ev	3.995
PM7_Global_Softness_ev	0.2503128911138924
PM7_Chemical_Potential_ev	-4.972
PM7_Electronigativity_ev	4.972
PM7_Back_Donation_Energy_ev	-0.99875
PM7_Electrophilicity_ev	3.093965456821026
OPENEYE_Name	~{N}-isobutyl-2-methyl-~{N}-[[2-[(4-methylphenoxy)methyl]thiazol-4-yl]methyl]benzamide
SMILES	c1ccc(c(c1)C(=O)N(Cc2csc(n2)COc3ccc(cc3)C)CC(C)C)C
Canonical_SMILES	CC(CN(C(=O)c1ccccc1C)Cc1csc(n1)COc1ccc(cc1)C)C
InChI	1/C24H28N2O2S/c1-17(2)13-26(24(27)22-8-6-5-7-19(22)4)14-20-16-29-23(25-20)15-28-21-11-9-18(3)10-12-21/h5-12,16-17H,13-15H2,1-4H3
InChI_3D	1S/C24H28N2O2S/c1-17(2)13-26(24(27)22-8-6-5-7-19(22)4)14-20-16-29-23(25-20)15-28-21-11-9-18(3)10-12-21/h5-12,16-17H,13-15H2,1-4H3
AuxInfo	1/0/N:19,20,17,18,2,1,4,3,5,6,7,8,23,21,22,9,24,11,12,14,13,10,15,16,25,26,27,28,29/E:(1,2)(9,10)(11,12)/rA:57nCCCCCCCCCCCCCCCCCCCCCCCCNNOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;d5;s6;;d3;s5d6;d4s10;s7d8;d9;;s10;s11;s12;;;s14;s15;;s19s20s23;s14d15;s16s21s23;d16;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:2.5519,-2.0074,0;2.9628,-2.9191,0;1.5575,-1.9016,0;2.3733,-3.7333,0;4.4999,-.7604,0;5.6626,.5274,0;3.7538,-.0868,0;4.9165,1.201,0;-.3065,.9519,0;.968,-2.7158,0;5.4505,-.4499,0;1.3729,-3.6358,0;3.9583,.8973,0;;1.3131,.9519,0;-.7722,-2.5306,0;6.1928,-1.12,0;.7864,-4.4457,0;-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;.5007,1.5426,0;2.8452,-1.6024,0;3.4602,-2.9699,0;1.354,-1.4449,0;2.5787,-4.1892,0;4.396,-1.2495,0;6.1385,.6806,0;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;1.1914,-4.739,0;.3814,-4.1525,0;.4932,-4.8507,0;-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	CHEMBL5199688
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199688.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199688.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199688.sdf