CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5191687_s0 (2534017)

Formula C₂₇H₂₇FN₂O₃S

MW 478.58

InChIKey JSTXWXJOGUCXHE-PKRZOPRNNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 61

Number_Heavy_Atoms 34

Number_Rings 4

Number_Bonds 64

Rotat_Bonds 10

Unbranched_Chain 5

Chiral_Centers 1

ONatoms 5

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 1

XLogP3 0

XLogP 5.5

logP 5.8215

PSA 83.94

MR 136.909

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -97.36146

PM7_Total_Energy_ev -5581.20038

PM7_Electronic_Energy_ev -52825.28906

PM7_Dipole_Debye 2.33718

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.912

PM7_LUMO_Energy_ev -0.829

PM7_COSMO_Area_square_ang 435.61

PM7_COSMO_Volue_cubic_ang 591.67

PM7_Electron_Affinity_ev 0.829

PM7_Ionization_Energy_ev 8.912

PM7_Energy_Gap_ev 8.083

PM7_Global_Hardness_ev 4.0415

PM7_Global_Softness_ev 0.24743288383026105

PM7_Chemical_Potential_ev -4.8705

PM7_Electronigativity_ev 4.8705

PM7_Back_Donation_Energy_ev -1.010375

PM7_Electrophilicity_ev 2.934773011258196

OPENEYE_Name 3-fluoro-5-[(2~{S})-3-(2-methoxyphenyl)-4-oxo-thiazolidin-2-yl]-~{N}-(4-phenylbutyl)benzamide

SMILES c1ccc(cc1)CCCCNC(=O)c2cc(cc(c2)F)C3N(C(=O)CS3)c4ccccc4OC

Canonical_SMILES COc1ccccc1N1C(=O)CS[C@H]1c1cc(F)cc(c1)C(=O)NCCCCc1ccccc1

InChI 1/C27H27FN2O3S/c1-33-24-13-6-5-12-23(24)30-25(31)18-34-27(30)21-15-20(16-22(28)17-21)26(32)29-14-8-7-11-19-9-3-2-4-10-19/h2-6,9-10,12-13,15-17,27H,7-8,11,14,18H2,1H3,(H,29,32)/f/h29H

InChI_3D 1S/C27H27FN2O3S/c1-33-24-13-6-5-12-23(24)30-25(31)18-34-27(30)21-15-20(16-22(28)17-21)26(32)29-14-8-7-11-19-9-3-2-4-10-19/h2-6,9-10,12-13,15-17,27H,7-8,11,14,18H2,1H3,(H,29,32)/t27-/m0/s1

AuxInfo 1/1/N:23,1,2,3,4,5,25,26,6,7,24,8,9,27,10,11,12,21,15,13,14,18,16,17,19,20,22,33,29,28,30,31,32,34/E:(3,4)(9,10)/F:m/E:m/rA:61cCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOFSHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;s4;s5;;;;d10s11;s10d12;d6s7;d8;d9s16;d11s12;;s13;s19;s14;;s15;s24;s25;s26;s16s19s22;s20s27;d19;d20;s17s23;s18;s21s22;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s21;s21;s22;s23;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s29;/rC:-3.2051,10.4801,0;-2.2051,10.4849,0;-3.706,9.6146,0;1.7625,-2.536,0;2.7578,-2.4385,0;-1.7009,9.6154,0;-3.2018,8.745,0;1.1757,-1.7263,0;3.1704,-1.5219,0;1.3161,2.6847,0;2.8184,3.5529,0;2.8192,1.8179,0;1.8132,3.5524,0;1.814,1.8174,0;-2.1966,8.741,0;1.5883,-.8097,0;2.5877,-.7028,0;3.3265,2.6856,0;;1.3116,4.4175,0;-.3065,.9519,0;1.3131,.9519,0;3.9931,.3095,0;-1.695,7.8759,0;-1.1934,7.0108,0;-.6917,6.1458,0;-.1901,5.2807,0;1.0014,0,0;.3116,4.4156,0;-.5889,-.8082,0;1.8099,5.2845,0;2.9982,.2091,0;4.3265,2.686,0;.5007,1.5426,0;-3.456,10.9127,0;-1.9566,10.9188,0;-4.206,9.6144,0;1.5573,-2.992,0;3.0494,-2.8446,0;-1.2009,9.6178,0;-3.4522,8.3123,0;.6783,-1.7773,0;3.668,-1.4731,0;.8161,2.6845,0;3.0669,3.9867,0;3.0681,1.3842,0;-.7634,.7488,0;-.5571,1.3846,0;1.7695,.7478,0;4.0434,-.188,0;3.9429,.807,0;4.4906,.3597,0;-1.2625,8.1267,0;-2.1275,7.6251,0;-.7608,7.2617,0;-1.6259,6.76,0;-.2592,6.3966,0;-1.1243,5.8949,0;.2425,5.5315,0;-.6226,5.0299,0;.0624,3.9821,0;

Duplicates CHEMBL5191687_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191687_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191687_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191687_s0.sdf

Formula	C₂₇H₂₇FN₂O₃S
MW	478.58
InChIKey	JSTXWXJOGUCXHE-PKRZOPRNNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	61
Number_Heavy_Atoms	34
Number_Rings	4
Number_Bonds	64
Rotat_Bonds	10
Unbranched_Chain	5
Chiral_Centers	1
ONatoms	5
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	1
XLogP3	0
XLogP	5.5
logP	5.8215
PSA	83.94
MR	136.909
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-97.36146
PM7_Total_Energy_ev	-5581.20038
PM7_Electronic_Energy_ev	-52825.28906
PM7_Dipole_Debye	2.33718
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.912
PM7_LUMO_Energy_ev	-0.829
PM7_COSMO_Area_square_ang	435.61
PM7_COSMO_Volue_cubic_ang	591.67
PM7_Electron_Affinity_ev	0.829
PM7_Ionization_Energy_ev	8.912
PM7_Energy_Gap_ev	8.083
PM7_Global_Hardness_ev	4.0415
PM7_Global_Softness_ev	0.24743288383026105
PM7_Chemical_Potential_ev	-4.8705
PM7_Electronigativity_ev	4.8705
PM7_Back_Donation_Energy_ev	-1.010375
PM7_Electrophilicity_ev	2.934773011258196
OPENEYE_Name	3-fluoro-5-[(2~{S})-3-(2-methoxyphenyl)-4-oxo-thiazolidin-2-yl]-~{N}-(4-phenylbutyl)benzamide
SMILES	c1ccc(cc1)CCCCNC(=O)c2cc(cc(c2)F)C3N(C(=O)CS3)c4ccccc4OC
Canonical_SMILES	COc1ccccc1N1C(=O)CS[C@H]1c1cc(F)cc(c1)C(=O)NCCCCc1ccccc1
InChI	1/C27H27FN2O3S/c1-33-24-13-6-5-12-23(24)30-25(31)18-34-27(30)21-15-20(16-22(28)17-21)26(32)29-14-8-7-11-19-9-3-2-4-10-19/h2-6,9-10,12-13,15-17,27H,7-8,11,14,18H2,1H3,(H,29,32)/f/h29H
InChI_3D	1S/C27H27FN2O3S/c1-33-24-13-6-5-12-23(24)30-25(31)18-34-27(30)21-15-20(16-22(28)17-21)26(32)29-14-8-7-11-19-9-3-2-4-10-19/h2-6,9-10,12-13,15-17,27H,7-8,11,14,18H2,1H3,(H,29,32)/t27-/m0/s1
AuxInfo	1/1/N:23,1,2,3,4,5,25,26,6,7,24,8,9,27,10,11,12,21,15,13,14,18,16,17,19,20,22,33,29,28,30,31,32,34/E:(3,4)(9,10)/F:m/E:m/rA:61cCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOFSHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;s4;s5;;;;d10s11;s10d12;d6s7;d8;d9s16;d11s12;;s13;s19;s14;;s15;s24;s25;s26;s16s19s22;s20s27;d19;d20;s17s23;s18;s21s22;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s21;s21;s22;s23;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s29;/rC:-3.2051,10.4801,0;-2.2051,10.4849,0;-3.706,9.6146,0;1.7625,-2.536,0;2.7578,-2.4385,0;-1.7009,9.6154,0;-3.2018,8.745,0;1.1757,-1.7263,0;3.1704,-1.5219,0;1.3161,2.6847,0;2.8184,3.5529,0;2.8192,1.8179,0;1.8132,3.5524,0;1.814,1.8174,0;-2.1966,8.741,0;1.5883,-.8097,0;2.5877,-.7028,0;3.3265,2.6856,0;;1.3116,4.4175,0;-.3065,.9519,0;1.3131,.9519,0;3.9931,.3095,0;-1.695,7.8759,0;-1.1934,7.0108,0;-.6917,6.1458,0;-.1901,5.2807,0;1.0014,0,0;.3116,4.4156,0;-.5889,-.8082,0;1.8099,5.2845,0;2.9982,.2091,0;4.3265,2.686,0;.5007,1.5426,0;-3.456,10.9127,0;-1.9566,10.9188,0;-4.206,9.6144,0;1.5573,-2.992,0;3.0494,-2.8446,0;-1.2009,9.6178,0;-3.4522,8.3123,0;.6783,-1.7773,0;3.668,-1.4731,0;.8161,2.6845,0;3.0669,3.9867,0;3.0681,1.3842,0;-.7634,.7488,0;-.5571,1.3846,0;1.7695,.7478,0;4.0434,-.188,0;3.9429,.807,0;4.4906,.3597,0;-1.2625,8.1267,0;-2.1275,7.6251,0;-.7608,7.2617,0;-1.6259,6.76,0;-.2592,6.3966,0;-1.1243,5.8949,0;.2425,5.5315,0;-.6226,5.0299,0;.0624,3.9821,0;
Duplicates	CHEMBL5191687_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191687_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191687_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191687_s0.sdf