CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5194028 (2536591)

Formula C₂₇H₂₇FN₂O₄S

MW 494.58

InChIKey OQNDYHLTZIPNNG-GEGNUNMVNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 62

Number_Heavy_Atoms 35

Number_Rings 4

Number_Bonds 65

Rotat_Bonds 10

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 6

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 3.54

logP 5.095

PSA 114.95

MR 137.037

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -166.92199

PM7_Total_Energy_ev -5877.79235

PM7_Electronic_Energy_ev -52819.78558

PM7_Dipole_Debye 3.34768

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.345

PM7_LUMO_Energy_ev -1.032

PM7_COSMO_Area_square_ang 466.37

PM7_COSMO_Volue_cubic_ang 588.27

PM7_Electron_Affinity_ev 1.032

PM7_Ionization_Energy_ev 9.345

PM7_Energy_Gap_ev 8.313

PM7_Global_Hardness_ev 4.1565

PM7_Global_Softness_ev 0.24058703235895584

PM7_Chemical_Potential_ev -5.1885

PM7_Electronigativity_ev 5.1885

PM7_Back_Donation_Energy_ev -1.039125

PM7_Electrophilicity_ev 3.2383654817755323

OPENEYE_Name 4-[(1~{S})-1-[[6-acetyl-2-[2-(4-fluorophenyl)ethyl]-5,7-dihydro-4~{H}-thieno[2,3-c]pyridine-3-carbonyl]amino]ethyl]benzoic acid

SMILES c1cc(ccc1C(=O)O)C(C)NC(=O)c2c3c(sc2CCc4ccc(cc4)F)CN(CC3)C(=O)C

Canonical_SMILES Fc1ccc(cc1)CCc1sc2c(c1C(=O)N[C@H](c1ccc(cc1)C(=O)O)C)CCN(C2)C(=O)C

InChI 1/C27H27FN2O4S/c1-16(19-6-8-20(9-7-19)27(33)34)29-26(32)25-22-13-14-30(17(2)31)15-24(22)35-23(25)12-5-18-3-10-21(28)11-4-18/h3-4,6-11,16H,5,12-15H2,1-2H3,(H,29,32)(H,33,34)/f/h29,33H

InChI_3D 1S/C27H27FN2O4S/c1-16(19-6-8-20(9-7-19)27(33)34)29-26(32)25-22-13-14-30(17(2)31)15-24(22)35-23(25)12-5-18-3-10-21(28)11-4-18/h3-4,6-11,16H,5,12-15H2,1-2H3,(H,29,32)(H,33,34)/t16-/m0/s1

AuxInfo 1/1/N:24,23,5,6,25,3,4,1,2,7,8,26,20,22,21,27,19,12,13,9,14,11,16,15,10,17,18,34,29,28,32,30,31,33,35/E:(3,4)(6,7)(8,9)(10,11)(33,34)/F:24,23,5,6,25,3,4,1,2,7,8,26,20,22,21,27,19,12,13,9,14,11,16,15,10,17,18,34,29,28,32,30,33,31,35/E:(3,4)(6,7)(8,9)(10,11)/rA:62cCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOFSHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;d5;s6;s1d2;;s10;s5d6;s3d4;s7d8;d11;d10;s10;s9;;s11;s15;s20;s19;;s12;s16s25;s13s24;s19s21s22;s17s27;d17;d18;d19;s18;s14;s15s16;s1;s2;s3;s4;s5;s6;s7;s8;s20;s20;s21;s21;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s26;s26;s27;s29;s33;/rC:4.473,-5.7939,0;6.1231,-5.2578,0;4.1624,-4.8379,0;5.8125,-4.3018,0;6.7832,1.37,0;6.7834,-.365,0;7.7884,1.3701,0;7.7886,-.3649,0;5.4517,-5.999,0;2.6938,-.3125,0;1.736,-.0012,0;6.2858,.5025,0;4.8306,-4.087,0;8.2962,.5026,0;1.736,1.0058,0;3.2858,.5023,0;3.0028,-1.2636,0;5.7607,-6.9501,0;-.8675,1.5032,0;.868,-.4978,0;.868,1.5138,0;;-.8705,2.5032,0;5.241,-2.1136,0;5.2858,.5024,0;4.2858,.5024,0;4.2899,-2.4226,0;0,1.0058,0;3.9809,-1.4715,0;2.3336,-2.0067,0;5.0915,-7.6932,0;-1.732,1.0007,0;6.7388,-7.158,0;9.2962,.5026,0;2.6938,1.3169,0;4.1389,-6.1659,0;6.612,-5.3625,0;3.673,-4.7353,0;6.1482,-3.9312,0;6.5326,1.8026,0;6.5327,-.7977,0;8.0371,1.8038,0;8.0373,-.7987,0;1.1888,-.8814,0;.5468,-.881,0;.5459,1.8962,0;1.1901,1.8962,0;-.1701,-.4702,0;-.4925,.0863,0;-1.3704,2.5018,0;-.3705,2.5047,0;-.8719,3.0032,0;5.0865,-1.6381,0;5.3954,-2.5892,0;5.7165,-1.9591,0;5.2858,.0024,0;5.2858,1.0024,0;4.2858,1.0024,0;4.2858,.0024,0;3.8143,-2.5771,0;4.3155,-1.1,0;6.8933,-7.6336,0;

Duplicates CHEMBL5194028

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194028.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194028.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194028.sdf

Formula	C₂₇H₂₇FN₂O₄S
MW	494.58
InChIKey	OQNDYHLTZIPNNG-GEGNUNMVNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	62
Number_Heavy_Atoms	35
Number_Rings	4
Number_Bonds	65
Rotat_Bonds	10
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	6
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	3.54
logP	5.095
PSA	114.95
MR	137.037
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-166.92199
PM7_Total_Energy_ev	-5877.79235
PM7_Electronic_Energy_ev	-52819.78558
PM7_Dipole_Debye	3.34768
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.345
PM7_LUMO_Energy_ev	-1.032
PM7_COSMO_Area_square_ang	466.37
PM7_COSMO_Volue_cubic_ang	588.27
PM7_Electron_Affinity_ev	1.032
PM7_Ionization_Energy_ev	9.345
PM7_Energy_Gap_ev	8.313
PM7_Global_Hardness_ev	4.1565
PM7_Global_Softness_ev	0.24058703235895584
PM7_Chemical_Potential_ev	-5.1885
PM7_Electronigativity_ev	5.1885
PM7_Back_Donation_Energy_ev	-1.039125
PM7_Electrophilicity_ev	3.2383654817755323
OPENEYE_Name	4-[(1~{S})-1-[[6-acetyl-2-[2-(4-fluorophenyl)ethyl]-5,7-dihydro-4~{H}-thieno[2,3-c]pyridine-3-carbonyl]amino]ethyl]benzoic acid
SMILES	c1cc(ccc1C(=O)O)C(C)NC(=O)c2c3c(sc2CCc4ccc(cc4)F)CN(CC3)C(=O)C
Canonical_SMILES	Fc1ccc(cc1)CCc1sc2c(c1C(=O)N[C@H](c1ccc(cc1)C(=O)O)C)CCN(C2)C(=O)C
InChI	1/C27H27FN2O4S/c1-16(19-6-8-20(9-7-19)27(33)34)29-26(32)25-22-13-14-30(17(2)31)15-24(22)35-23(25)12-5-18-3-10-21(28)11-4-18/h3-4,6-11,16H,5,12-15H2,1-2H3,(H,29,32)(H,33,34)/f/h29,33H
InChI_3D	1S/C27H27FN2O4S/c1-16(19-6-8-20(9-7-19)27(33)34)29-26(32)25-22-13-14-30(17(2)31)15-24(22)35-23(25)12-5-18-3-10-21(28)11-4-18/h3-4,6-11,16H,5,12-15H2,1-2H3,(H,29,32)(H,33,34)/t16-/m0/s1
AuxInfo	1/1/N:24,23,5,6,25,3,4,1,2,7,8,26,20,22,21,27,19,12,13,9,14,11,16,15,10,17,18,34,29,28,32,30,31,33,35/E:(3,4)(6,7)(8,9)(10,11)(33,34)/F:24,23,5,6,25,3,4,1,2,7,8,26,20,22,21,27,19,12,13,9,14,11,16,15,10,17,18,34,29,28,32,30,33,31,35/E:(3,4)(6,7)(8,9)(10,11)/rA:62cCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOFSHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;d5;s6;s1d2;;s10;s5d6;s3d4;s7d8;d11;d10;s10;s9;;s11;s15;s20;s19;;s12;s16s25;s13s24;s19s21s22;s17s27;d17;d18;d19;s18;s14;s15s16;s1;s2;s3;s4;s5;s6;s7;s8;s20;s20;s21;s21;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s26;s26;s27;s29;s33;/rC:4.473,-5.7939,0;6.1231,-5.2578,0;4.1624,-4.8379,0;5.8125,-4.3018,0;6.7832,1.37,0;6.7834,-.365,0;7.7884,1.3701,0;7.7886,-.3649,0;5.4517,-5.999,0;2.6938,-.3125,0;1.736,-.0012,0;6.2858,.5025,0;4.8306,-4.087,0;8.2962,.5026,0;1.736,1.0058,0;3.2858,.5023,0;3.0028,-1.2636,0;5.7607,-6.9501,0;-.8675,1.5032,0;.868,-.4978,0;.868,1.5138,0;;-.8705,2.5032,0;5.241,-2.1136,0;5.2858,.5024,0;4.2858,.5024,0;4.2899,-2.4226,0;0,1.0058,0;3.9809,-1.4715,0;2.3336,-2.0067,0;5.0915,-7.6932,0;-1.732,1.0007,0;6.7388,-7.158,0;9.2962,.5026,0;2.6938,1.3169,0;4.1389,-6.1659,0;6.612,-5.3625,0;3.673,-4.7353,0;6.1482,-3.9312,0;6.5326,1.8026,0;6.5327,-.7977,0;8.0371,1.8038,0;8.0373,-.7987,0;1.1888,-.8814,0;.5468,-.881,0;.5459,1.8962,0;1.1901,1.8962,0;-.1701,-.4702,0;-.4925,.0863,0;-1.3704,2.5018,0;-.3705,2.5047,0;-.8719,3.0032,0;5.0865,-1.6381,0;5.3954,-2.5892,0;5.7165,-1.9591,0;5.2858,.0024,0;5.2858,1.0024,0;4.2858,1.0024,0;4.2858,.0024,0;3.8143,-2.5771,0;4.3155,-1.1,0;6.8933,-7.6336,0;
Duplicates	CHEMBL5194028
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194028.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194028.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194028.sdf