CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5189703 (2531808)

Formula C₂₅H₂₂F₃NO₄S

MW 489.51

InChIKey AZQWPLHVNKYOAS-SCXYCHFONA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 56

Number_Heavy_Atoms 34

Number_Rings 4

Number_Bonds 59

Rotat_Bonds 8

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 5

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 4.51

logP 6.0105

PSA 103.87

MR 121.734

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -269.51351

PM7_Total_Energy_ev -6309.7476

PM7_Electronic_Energy_ev -55402.75396

PM7_Dipole_Debye 3.68441

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.304

PM7_LUMO_Energy_ev -0.846

PM7_COSMO_Area_square_ang 407.21

PM7_COSMO_Volue_cubic_ang 558.14

PM7_Electron_Affinity_ev 0.846

PM7_Ionization_Energy_ev 9.304

PM7_Energy_Gap_ev 8.458

PM7_Global_Hardness_ev 4.229

PM7_Global_Softness_ev 0.23646252069047055

PM7_Chemical_Potential_ev -5.075

PM7_Electronigativity_ev 5.075

PM7_Back_Donation_Energy_ev -1.05725

PM7_Electrophilicity_ev 3.0451200047292506

OPENEYE_Name 4-[(1~{S})-1-[[2-[[3-(trifluoromethyl)phenyl]methyl]-5,7-dihydro-4~{H}-thieno[2,3-c]pyran-3-carbonyl]amino]ethyl]benzoic acid

SMILES c1cc(cc(c1)C(F)(F)F)Cc2c(c3c(s2)COCC3)C(=O)NC(c4ccc(cc4)C(=O)O)C

Canonical_SMILES O=C(c1c(Cc2cccc(c2)C(F)(F)F)sc2c1CCOC2)N[C@H](c1ccc(cc1)C(=O)O)C

InChI 1/C25H22F3NO4S/c1-14(16-5-7-17(8-6-16)24(31)32)29-23(30)22-19-9-10-33-13-21(19)34-20(22)12-15-3-2-4-18(11-15)25(26,27)28/h2-8,11,14H,9-10,12-13H2,1H3,(H,29,30)(H,31,32)/f/h29,31H

InChI_3D 1S/C25H22F3NO4S/c1-14(16-5-7-17(8-6-16)24(31)32)29-23(30)22-19-9-10-33-13-21(19)34-20(22)12-15-3-2-4-18(11-15)25(26,27)28/h2-8,11,14H,9-10,12-13H2,1H3,(H,29,30)(H,31,32)/t14-/m0/s1

AuxInfo 1/1/N:22,1,4,5,6,7,2,3,19,21,8,23,20,24,13,12,9,14,11,16,15,10,17,18,25,31,32,33,26,27,28,30,29,34/E:(5,6)(7,8)(26,27,28)(31,32)/F:22,1,4,5,6,7,2,3,19,21,8,23,20,24,13,12,9,14,11,16,15,10,17,18,25,31,32,33,26,27,30,28,29,34/E:(5,6)(7,8)(26,27,28)/rA:56cCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOFFFSHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s1;d2;s3;;s2d3;;s10;s6d7;s4d8;d5s8;d11;d10;s10;s9;s11;s15;s19;;s13s16;s12s22;s14;s17s24;d17;d18;s20s21;s18;s25;s25;s25;s15s16;s1;s2;s3;s4;s5;s6;s7;s8;s19;s19;s20;s20;s21;s21;s22;s22;s22;s23;s23;s24;s26;s30;/rC:6.787,.3663,0;4.4734,5.7922,0;6.1235,5.256,0;5.787,.3619,0;7.291,-.5035,0;4.1628,4.8362,0;5.8128,4.3,0;5.7897,-1.3733,0;5.4522,5.9973,0;2.6938,.311,0;1.736,0,0;4.8309,4.0853,0;5.2858,-.5035,0;6.7948,-1.3777,0;1.736,-1.0071,0;3.2858,-.5036,0;3.0028,1.262,0;5.7613,6.9483,0;.868,.5079,0;.868,-1.5037,0;;3.339,2.73,0;4.2858,-.5035,0;4.2901,2.421,0;7.2962,-2.2429,0;3.981,1.4699,0;2.3337,2.0052,0;5.0921,7.6915,0;0,-1.0058,0;6.7394,7.1562,0;8.1614,-1.7416,0;6.4309,-2.7442,0;7.7975,-3.1082,0;2.6938,-1.3184,0;7.0358,.8,0;4.1394,6.1643,0;6.6124,5.3607,0;5.5364,.7945,0;7.791,-.5013,0;3.6734,4.7338,0;6.1485,3.9295,0;5.5391,-1.8059,0;.5459,.8903,0;1.1901,.8903,0;1.1887,-1.8873,0;.5468,-1.8869,0;-.4922,-.0878,0;-.1728,.4692,0;3.4935,3.2055,0;3.1845,2.2545,0;2.8635,2.8845,0;4.2858,-1.0035,0;4.2858,-.0035,0;4.7656,2.2664,0;4.3156,1.0983,0;6.8939,7.6317,0;

Duplicates CHEMBL5189703

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189703.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189703.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189703.sdf

Formula	C₂₅H₂₂F₃NO₄S
MW	489.51
InChIKey	AZQWPLHVNKYOAS-SCXYCHFONA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	56
Number_Heavy_Atoms	34
Number_Rings	4
Number_Bonds	59
Rotat_Bonds	8
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	5
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	4.51
logP	6.0105
PSA	103.87
MR	121.734
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-269.51351
PM7_Total_Energy_ev	-6309.7476
PM7_Electronic_Energy_ev	-55402.75396
PM7_Dipole_Debye	3.68441
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.304
PM7_LUMO_Energy_ev	-0.846
PM7_COSMO_Area_square_ang	407.21
PM7_COSMO_Volue_cubic_ang	558.14
PM7_Electron_Affinity_ev	0.846
PM7_Ionization_Energy_ev	9.304
PM7_Energy_Gap_ev	8.458
PM7_Global_Hardness_ev	4.229
PM7_Global_Softness_ev	0.23646252069047055
PM7_Chemical_Potential_ev	-5.075
PM7_Electronigativity_ev	5.075
PM7_Back_Donation_Energy_ev	-1.05725
PM7_Electrophilicity_ev	3.0451200047292506
OPENEYE_Name	4-[(1~{S})-1-[[2-[[3-(trifluoromethyl)phenyl]methyl]-5,7-dihydro-4~{H}-thieno[2,3-c]pyran-3-carbonyl]amino]ethyl]benzoic acid
SMILES	c1cc(cc(c1)C(F)(F)F)Cc2c(c3c(s2)COCC3)C(=O)NC(c4ccc(cc4)C(=O)O)C
Canonical_SMILES	O=C(c1c(Cc2cccc(c2)C(F)(F)F)sc2c1CCOC2)N[C@H](c1ccc(cc1)C(=O)O)C
InChI	1/C25H22F3NO4S/c1-14(16-5-7-17(8-6-16)24(31)32)29-23(30)22-19-9-10-33-13-21(19)34-20(22)12-15-3-2-4-18(11-15)25(26,27)28/h2-8,11,14H,9-10,12-13H2,1H3,(H,29,30)(H,31,32)/f/h29,31H
InChI_3D	1S/C25H22F3NO4S/c1-14(16-5-7-17(8-6-16)24(31)32)29-23(30)22-19-9-10-33-13-21(19)34-20(22)12-15-3-2-4-18(11-15)25(26,27)28/h2-8,11,14H,9-10,12-13H2,1H3,(H,29,30)(H,31,32)/t14-/m0/s1
AuxInfo	1/1/N:22,1,4,5,6,7,2,3,19,21,8,23,20,24,13,12,9,14,11,16,15,10,17,18,25,31,32,33,26,27,28,30,29,34/E:(5,6)(7,8)(26,27,28)(31,32)/F:22,1,4,5,6,7,2,3,19,21,8,23,20,24,13,12,9,14,11,16,15,10,17,18,25,31,32,33,26,27,30,28,29,34/E:(5,6)(7,8)(26,27,28)/rA:56cCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOFFFSHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s1;d2;s3;;s2d3;;s10;s6d7;s4d8;d5s8;d11;d10;s10;s9;s11;s15;s19;;s13s16;s12s22;s14;s17s24;d17;d18;s20s21;s18;s25;s25;s25;s15s16;s1;s2;s3;s4;s5;s6;s7;s8;s19;s19;s20;s20;s21;s21;s22;s22;s22;s23;s23;s24;s26;s30;/rC:6.787,.3663,0;4.4734,5.7922,0;6.1235,5.256,0;5.787,.3619,0;7.291,-.5035,0;4.1628,4.8362,0;5.8128,4.3,0;5.7897,-1.3733,0;5.4522,5.9973,0;2.6938,.311,0;1.736,0,0;4.8309,4.0853,0;5.2858,-.5035,0;6.7948,-1.3777,0;1.736,-1.0071,0;3.2858,-.5036,0;3.0028,1.262,0;5.7613,6.9483,0;.868,.5079,0;.868,-1.5037,0;;3.339,2.73,0;4.2858,-.5035,0;4.2901,2.421,0;7.2962,-2.2429,0;3.981,1.4699,0;2.3337,2.0052,0;5.0921,7.6915,0;0,-1.0058,0;6.7394,7.1562,0;8.1614,-1.7416,0;6.4309,-2.7442,0;7.7975,-3.1082,0;2.6938,-1.3184,0;7.0358,.8,0;4.1394,6.1643,0;6.6124,5.3607,0;5.5364,.7945,0;7.791,-.5013,0;3.6734,4.7338,0;6.1485,3.9295,0;5.5391,-1.8059,0;.5459,.8903,0;1.1901,.8903,0;1.1887,-1.8873,0;.5468,-1.8869,0;-.4922,-.0878,0;-.1728,.4692,0;3.4935,3.2055,0;3.1845,2.2545,0;2.8635,2.8845,0;4.2858,-1.0035,0;4.2858,-.0035,0;4.7656,2.2664,0;4.3156,1.0983,0;6.8939,7.6317,0;
Duplicates	CHEMBL5189703
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189703.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189703.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189703.sdf