CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5188688 (2530679)

Formula C₂₃H₂₅FN₂O₂S

MW 412.52

InChIKey QJFYGYPBECTLQO-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 54

Number_Heavy_Atoms 29

Number_Rings 3

Number_Bonds 56

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 5.24

logP 5.468

PSA 70.67

MR 114.823

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -56.23421

PM7_Total_Energy_ev -4767.17161

PM7_Electronic_Energy_ev -38999.04136

PM7_Dipole_Debye 5.05979

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.932

PM7_LUMO_Energy_ev -0.954

PM7_COSMO_Area_square_ang 429.3

PM7_COSMO_Volue_cubic_ang 507.55

PM7_Electron_Affinity_ev 0.954

PM7_Ionization_Energy_ev 8.932

PM7_Energy_Gap_ev 7.978

PM7_Global_Hardness_ev 3.989

PM7_Global_Softness_ev 0.25068939583855604

PM7_Chemical_Potential_ev -4.943

PM7_Electronigativity_ev 4.943

PM7_Back_Donation_Energy_ev -0.99725

PM7_Electrophilicity_ev 3.0625782150915017

OPENEYE_Name 2-fluoro-~{N}-isobutyl-~{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)F

Canonical_SMILES CC(CN(C(=O)c1ccccc1F)Cc1csc(n1)COc1ccc(cc1)C)C

InChI 1/C23H25FN2O2S/c1-16(2)12-26(23(27)20-6-4-5-7-21(20)24)13-18-15-29-22(25-18)14-28-19-10-8-17(3)9-11-19/h4-11,15-16H,12-14H2,1-3H3

InChI_3D 1S/C23H25FN2O2S/c1-16(2)12-26(23(27)20-6-4-5-7-21(20)24)13-18-15-29-22(25-18)14-28-19-10-8-17(3)9-11-19/h4-11,15-16H,12-14H2,1-3H3

AuxInfo 1/0/N:18,19,17,1,2,3,8,4,5,6,7,22,20,21,9,23,11,14,12,10,13,15,16,28,24,25,26,27,29/E:(1,2)(8,9)(10,11)/rA:54nCCCCCCCCCCCCCCCCCCCCCCCNNOOFSHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;d4;s5;s2;;d3;s4d5;s6d7;d8s10;d9;;s10;s11;;;s14;s15;;s18s19s22;s14d15;s16s20s22;d16;s12s21;s13;s9s15;s1;s2;s3;s4;s5;s6;s7;s8;s9;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;s22;s22;s23;/rC:2.5519,-2.0074,0;2.9628,-2.9191,0;1.5575,-1.9016,0;4.4999,-.7604,0;5.6626,.5274,0;3.7538,-.0868,0;4.9165,1.201,0;2.3733,-3.7333,0;-.3065,.9519,0;.968,-2.7158,0;5.4505,-.4499,0;3.9583,.8973,0;1.3729,-3.6358,0;;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;.7864,-4.4457,0;.5007,1.5426,0;2.8452,-1.6024,0;3.4602,-2.9699,0;1.354,-1.4449,0;4.396,-1.2495,0;6.1385,.6806,0;3.2785,-.2421,0;5.0225,1.6896,0;2.5787,-4.1892,0;-.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 CHEMBL5188688

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188688.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188688.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188688.sdf

Formula	C₂₃H₂₅FN₂O₂S
MW	412.52
InChIKey	QJFYGYPBECTLQO-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	54
Number_Heavy_Atoms	29
Number_Rings	3
Number_Bonds	56
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	5.24
logP	5.468
PSA	70.67
MR	114.823
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-56.23421
PM7_Total_Energy_ev	-4767.17161
PM7_Electronic_Energy_ev	-38999.04136
PM7_Dipole_Debye	5.05979
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.932
PM7_LUMO_Energy_ev	-0.954
PM7_COSMO_Area_square_ang	429.3
PM7_COSMO_Volue_cubic_ang	507.55
PM7_Electron_Affinity_ev	0.954
PM7_Ionization_Energy_ev	8.932
PM7_Energy_Gap_ev	7.978
PM7_Global_Hardness_ev	3.989
PM7_Global_Softness_ev	0.25068939583855604
PM7_Chemical_Potential_ev	-4.943
PM7_Electronigativity_ev	4.943
PM7_Back_Donation_Energy_ev	-0.99725
PM7_Electrophilicity_ev	3.0625782150915017
OPENEYE_Name	2-fluoro-~{N}-isobutyl-~{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)F
Canonical_SMILES	CC(CN(C(=O)c1ccccc1F)Cc1csc(n1)COc1ccc(cc1)C)C
InChI	1/C23H25FN2O2S/c1-16(2)12-26(23(27)20-6-4-5-7-21(20)24)13-18-15-29-22(25-18)14-28-19-10-8-17(3)9-11-19/h4-11,15-16H,12-14H2,1-3H3
InChI_3D	1S/C23H25FN2O2S/c1-16(2)12-26(23(27)20-6-4-5-7-21(20)24)13-18-15-29-22(25-18)14-28-19-10-8-17(3)9-11-19/h4-11,15-16H,12-14H2,1-3H3
AuxInfo	1/0/N:18,19,17,1,2,3,8,4,5,6,7,22,20,21,9,23,11,14,12,10,13,15,16,28,24,25,26,27,29/E:(1,2)(8,9)(10,11)/rA:54nCCCCCCCCCCCCCCCCCCCCCCCNNOOFSHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;d4;s5;s2;;d3;s4d5;s6d7;d8s10;d9;;s10;s11;;;s14;s15;;s18s19s22;s14d15;s16s20s22;d16;s12s21;s13;s9s15;s1;s2;s3;s4;s5;s6;s7;s8;s9;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;s22;s22;s23;/rC:2.5519,-2.0074,0;2.9628,-2.9191,0;1.5575,-1.9016,0;4.4999,-.7604,0;5.6626,.5274,0;3.7538,-.0868,0;4.9165,1.201,0;2.3733,-3.7333,0;-.3065,.9519,0;.968,-2.7158,0;5.4505,-.4499,0;3.9583,.8973,0;1.3729,-3.6358,0;;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;.7864,-4.4457,0;.5007,1.5426,0;2.8452,-1.6024,0;3.4602,-2.9699,0;1.354,-1.4449,0;4.396,-1.2495,0;6.1385,.6806,0;3.2785,-.2421,0;5.0225,1.6896,0;2.5787,-4.1892,0;-.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	CHEMBL5188688
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188688.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188688.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188688.sdf