CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5186893 (2528779)

Formula C₂₅H₂₂ClF₃N₂O₃S₂

MW 555.03

InChIKey HDADZWUJHWHEGT-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 58

Number_Heavy_Atoms 36

Number_Rings 3

Number_Bonds 60

Rotat_Bonds 12

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 2

XLogP3 0

XLogP 5.59

logP 6.6175

PSA 103.1

MR 134.267

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -143.83003

PM7_Total_Energy_ev -6641.6362

PM7_Electronic_Energy_ev -56216.93299

PM7_Dipole_Debye 4.78272

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.042

PM7_LUMO_Energy_ev -1.251

PM7_COSMO_Area_square_ang 512.23

PM7_COSMO_Volue_cubic_ang 612.43

PM7_Electron_Affinity_ev 1.251

PM7_Ionization_Energy_ev 9.042

PM7_Energy_Gap_ev 7.791

PM7_Global_Hardness_ev 3.8955

PM7_Global_Softness_ev 0.2567064561673726

PM7_Chemical_Potential_ev -5.1465

PM7_Electronigativity_ev 5.1465

PM7_Back_Donation_Energy_ev -0.973875

PM7_Electrophilicity_ev 3.399622930304197

OPENEYE_Name ~{N}-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]-~{N}-[2-[4-(prop-2-ynylsulfamoyl)phenyl]ethyl]-2-(3-thienyl)acetamide

SMILES C#CCNS(=O)(=O)c1ccc(cc1)CCN(C(=O)Cc2ccsc2)Cc3cc(ccc3C(F)(F)F)Cl

Canonical_SMILES C#CCNS(=O)(=O)c1ccc(cc1)CCN(C(=O)Cc1ccsc1)Cc1cc(Cl)ccc1C(F)(F)F

InChI 1/C25H22ClF3N2O3S2/c1-2-11-30-36(33,34)22-6-3-18(4-7-22)9-12-31(24(32)14-19-10-13-35-17-19)16-20-15-21(26)5-8-23(20)25(27,28)29/h1,3-8,10,13,15,17,30H,9,11-12,14,16H2

InChI_3D 1S/C25H22ClF3N2O3S2/c1-2-11-30-36(33,34)22-6-3-18(4-7-22)9-12-31(24(32)14-19-10-13-35-17-19)16-20-15-21(26)5-8-23(20)25(27,28)29/h1,3-8,10,13,15,17,30H,9,11-12,14,16H2

AuxInfo 1/0/N:1,2,3,4,8,6,7,5,22,9,20,24,11,21,10,23,12,13,15,16,18,17,14,19,25,36,31,32,33,26,27,28,29,30,34,35/E:(3,4)(6,7)(27,28,29)(33,34)/CRV:36.6/rA:58nCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOFFFSSClHHHHHHHHHHHHHHHHHHHHHH/rB:t1;;;;d3;s4;d5;;;d9;;s3d4;s5;s9d12;s10d14;s6d7;s8d10;;s2;s15s19;s13;s16;s22;s14;s20;s19s23s24;d19;;;s25;s25;s25;s11s12;s17s26d29d30;s18;s1;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s26;/rC:6.06,-9.9318,0;6.4678,-9.0187,0;5.9246,-3.8391,0;4.5197,-4.8572,0;5.3918,1.3261,0;6.5144,-4.653,0;5.1095,-5.6711,0;4.8031,2.1408,0;;3.3968,1.1248,0;-.3065,.9518,0;1.3133,.9518,0;4.9302,-3.9453,0;4.98,.4148,0;1.0015,0,0;3.9854,.31,0;6.1099,-5.5732,0;3.8026,2.0443,0;2.1751,-1.6195,0;6.8757,-8.1057,0;1.5883,-.8097,0;4.3434,-3.1356,0;3.5776,-.6031,0;3.7566,-2.3258,0;6.0048,-1.0037,0;7.2835,-7.1926,0;3.1698,-1.5161,0;1.7673,-2.5325,0;7.5064,-5.7961,0;5.887,-6.9697,0;5.1943,-1.5894,0;6.8154,-.4181,0;6.5905,-1.8143,0;.5008,1.5426,0;6.6967,-6.3829,0;3.217,2.8549,0;5.8561,-10.3883,0;6.1278,-3.3823,0;4.0223,-4.9081,0;5.8893,1.3763,0;7.0116,-4.5999,0;4.9043,-6.1271,0;5.009,2.5965,0;-.2944,-.4041,0;2.8995,1.0724,0;-.7821,1.1061,0;1.789,1.1056,0;6.4192,-7.9018,0;7.3322,-8.3096,0;1.9932,-.5163,0;1.1834,-1.1031,0;3.9385,-3.429,0;4.7482,-2.8422,0;4.0341,-.807,0;3.1211,-.3992,0;3.3517,-2.6193,0;4.1614,-2.0324,0;7.7808,-7.141,0;

Duplicates CHEMBL5186893

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186893.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186893.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186893.sdf

Formula	C₂₅H₂₂ClF₃N₂O₃S₂
MW	555.03
InChIKey	HDADZWUJHWHEGT-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	58
Number_Heavy_Atoms	36
Number_Rings	3
Number_Bonds	60
Rotat_Bonds	12
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	2
XLogP3	0
XLogP	5.59
logP	6.6175
PSA	103.1
MR	134.267
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-143.83003
PM7_Total_Energy_ev	-6641.6362
PM7_Electronic_Energy_ev	-56216.93299
PM7_Dipole_Debye	4.78272
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.042
PM7_LUMO_Energy_ev	-1.251
PM7_COSMO_Area_square_ang	512.23
PM7_COSMO_Volue_cubic_ang	612.43
PM7_Electron_Affinity_ev	1.251
PM7_Ionization_Energy_ev	9.042
PM7_Energy_Gap_ev	7.791
PM7_Global_Hardness_ev	3.8955
PM7_Global_Softness_ev	0.2567064561673726
PM7_Chemical_Potential_ev	-5.1465
PM7_Electronigativity_ev	5.1465
PM7_Back_Donation_Energy_ev	-0.973875
PM7_Electrophilicity_ev	3.399622930304197
OPENEYE_Name	~{N}-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]-~{N}-[2-[4-(prop-2-ynylsulfamoyl)phenyl]ethyl]-2-(3-thienyl)acetamide
SMILES	C#CCNS(=O)(=O)c1ccc(cc1)CCN(C(=O)Cc2ccsc2)Cc3cc(ccc3C(F)(F)F)Cl
Canonical_SMILES	C#CCNS(=O)(=O)c1ccc(cc1)CCN(C(=O)Cc1ccsc1)Cc1cc(Cl)ccc1C(F)(F)F
InChI	1/C25H22ClF3N2O3S2/c1-2-11-30-36(33,34)22-6-3-18(4-7-22)9-12-31(24(32)14-19-10-13-35-17-19)16-20-15-21(26)5-8-23(20)25(27,28)29/h1,3-8,10,13,15,17,30H,9,11-12,14,16H2
InChI_3D	1S/C25H22ClF3N2O3S2/c1-2-11-30-36(33,34)22-6-3-18(4-7-22)9-12-31(24(32)14-19-10-13-35-17-19)16-20-15-21(26)5-8-23(20)25(27,28)29/h1,3-8,10,13,15,17,30H,9,11-12,14,16H2
AuxInfo	1/0/N:1,2,3,4,8,6,7,5,22,9,20,24,11,21,10,23,12,13,15,16,18,17,14,19,25,36,31,32,33,26,27,28,29,30,34,35/E:(3,4)(6,7)(27,28,29)(33,34)/CRV:36.6/rA:58nCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOFFFSSClHHHHHHHHHHHHHHHHHHHHHH/rB:t1;;;;d3;s4;d5;;;d9;;s3d4;s5;s9d12;s10d14;s6d7;s8d10;;s2;s15s19;s13;s16;s22;s14;s20;s19s23s24;d19;;;s25;s25;s25;s11s12;s17s26d29d30;s18;s1;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s26;/rC:6.06,-9.9318,0;6.4678,-9.0187,0;5.9246,-3.8391,0;4.5197,-4.8572,0;5.3918,1.3261,0;6.5144,-4.653,0;5.1095,-5.6711,0;4.8031,2.1408,0;;3.3968,1.1248,0;-.3065,.9518,0;1.3133,.9518,0;4.9302,-3.9453,0;4.98,.4148,0;1.0015,0,0;3.9854,.31,0;6.1099,-5.5732,0;3.8026,2.0443,0;2.1751,-1.6195,0;6.8757,-8.1057,0;1.5883,-.8097,0;4.3434,-3.1356,0;3.5776,-.6031,0;3.7566,-2.3258,0;6.0048,-1.0037,0;7.2835,-7.1926,0;3.1698,-1.5161,0;1.7673,-2.5325,0;7.5064,-5.7961,0;5.887,-6.9697,0;5.1943,-1.5894,0;6.8154,-.4181,0;6.5905,-1.8143,0;.5008,1.5426,0;6.6967,-6.3829,0;3.217,2.8549,0;5.8561,-10.3883,0;6.1278,-3.3823,0;4.0223,-4.9081,0;5.8893,1.3763,0;7.0116,-4.5999,0;4.9043,-6.1271,0;5.009,2.5965,0;-.2944,-.4041,0;2.8995,1.0724,0;-.7821,1.1061,0;1.789,1.1056,0;6.4192,-7.9018,0;7.3322,-8.3096,0;1.9932,-.5163,0;1.1834,-1.1031,0;3.9385,-3.429,0;4.7482,-2.8422,0;4.0341,-.807,0;3.1211,-.3992,0;3.3517,-2.6193,0;4.1614,-2.0324,0;7.7808,-7.141,0;
Duplicates	CHEMBL5186893
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186893.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186893.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186893.sdf