CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5194587 (2537205)

Formula C₂₇H₂₅ClN₂O₄S₂

MW 541.08

InChIKey NFZKHHVLIAEZLC-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 61

Number_Heavy_Atoms 36

Number_Rings 3

Number_Bonds 63

Rotat_Bonds 15

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 6

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 1

XLogP3 0

XLogP 4.95

logP 5.6107

PSA 112.33

MR 143.533

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 33.55281

PM7_Total_Energy_ev -5823.57125

PM7_Electronic_Energy_ev -52865.19132

PM7_Dipole_Debye 3.72938

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.907

PM7_LUMO_Energy_ev -0.729

PM7_COSMO_Area_square_ang 530.52

PM7_COSMO_Volue_cubic_ang 639.03

PM7_Electron_Affinity_ev 0.729

PM7_Ionization_Energy_ev 8.907

PM7_Energy_Gap_ev 8.178

PM7_Global_Hardness_ev 4.089

PM7_Global_Softness_ev 0.24455857177794083

PM7_Chemical_Potential_ev -4.818

PM7_Electronigativity_ev 4.818

PM7_Back_Donation_Energy_ev -1.02225

PM7_Electrophilicity_ev 2.8384842259721204

OPENEYE_Name ~{N}-[(5-chloro-2-prop-2-ynoxy-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(ccc3OCC#C)Cl

Canonical_SMILES C#CCOc1ccc(cc1CN(C(=O)Cc1cscc1)CCc1ccc(cc1)S(=O)(=O)NCC#C)Cl

InChI 1/C27H25ClN2O4S2/c1-3-13-29-36(32,33)25-8-5-21(6-9-25)11-14-30(27(31)17-22-12-16-35-20-22)19-23-18-24(28)7-10-26(23)34-15-4-2/h1-2,5-10,12,16,18,20,29H,11,13-15,17,19H2

InChI_3D 1S/C27H25ClN2O4S2/c1-3-13-29-36(32,33)25-8-5-21(6-9-25)11-14-30(27(31)17-22-12-16-35-20-22)19-23-18-24(28)7-10-26(23)34-15-4-2/h1-2,5-10,12,16,18,20,29H,11,13-15,17,19H2

AuxInfo 1/0/N:1,2,3,4,5,6,10,8,9,7,25,11,22,27,23,13,24,12,26,14,15,16,17,20,19,18,21,36,28,29,30,31,32,33,34,35/E:(5,6)(8,9)(32,33)/CRV:36.6/rA:61nCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOSSClHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;t1;t2;;;;d5;s6;d7;;;d11;;s5d6;s11d14;s12;s7d17;s8d9;s10d12;;s3;s4;s16s21;s15;s17;s25;s22;s21s26s27;d21;;;s18s23;s13s14;s19s28d31d32;s20;s1;s2;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;/rC:6.06,-9.9318,0;8.55,-.0902,0;6.4678,-9.0187,0;7.5552,-.192,0;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;1.0015,0,0;3.9854,.31,0;4.98,.4148,0;6.1099,-5.5732,0;3.8026,2.0443,0;2.1751,-1.6195,0;6.8757,-8.1057,0;6.5604,-.2939,0;1.5883,-.8097,0;4.3434,-3.1356,0;3.5776,-.6031,0;3.7566,-2.3258,0;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;5.5656,-.3958,0;.5008,1.5426,0;6.6967,-6.3829,0;3.217,2.8549,0;5.8561,-10.3883,0;9.0474,-.0392,0;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;6.6113,-.7913,0;6.5095,.2035,0;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 CHEMBL5194587

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194587.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194587.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194587.sdf

Formula	C₂₇H₂₅ClN₂O₄S₂
MW	541.08
InChIKey	NFZKHHVLIAEZLC-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	61
Number_Heavy_Atoms	36
Number_Rings	3
Number_Bonds	63
Rotat_Bonds	15
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	6
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	1
XLogP3	0
XLogP	4.95
logP	5.6107
PSA	112.33
MR	143.533
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	33.55281
PM7_Total_Energy_ev	-5823.57125
PM7_Electronic_Energy_ev	-52865.19132
PM7_Dipole_Debye	3.72938
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.907
PM7_LUMO_Energy_ev	-0.729
PM7_COSMO_Area_square_ang	530.52
PM7_COSMO_Volue_cubic_ang	639.03
PM7_Electron_Affinity_ev	0.729
PM7_Ionization_Energy_ev	8.907
PM7_Energy_Gap_ev	8.178
PM7_Global_Hardness_ev	4.089
PM7_Global_Softness_ev	0.24455857177794083
PM7_Chemical_Potential_ev	-4.818
PM7_Electronigativity_ev	4.818
PM7_Back_Donation_Energy_ev	-1.02225
PM7_Electrophilicity_ev	2.8384842259721204
OPENEYE_Name	~{N}-[(5-chloro-2-prop-2-ynoxy-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(ccc3OCC#C)Cl
Canonical_SMILES	C#CCOc1ccc(cc1CN(C(=O)Cc1cscc1)CCc1ccc(cc1)S(=O)(=O)NCC#C)Cl
InChI	1/C27H25ClN2O4S2/c1-3-13-29-36(32,33)25-8-5-21(6-9-25)11-14-30(27(31)17-22-12-16-35-20-22)19-23-18-24(28)7-10-26(23)34-15-4-2/h1-2,5-10,12,16,18,20,29H,11,13-15,17,19H2
InChI_3D	1S/C27H25ClN2O4S2/c1-3-13-29-36(32,33)25-8-5-21(6-9-25)11-14-30(27(31)17-22-12-16-35-20-22)19-23-18-24(28)7-10-26(23)34-15-4-2/h1-2,5-10,12,16,18,20,29H,11,13-15,17,19H2
AuxInfo	1/0/N:1,2,3,4,5,6,10,8,9,7,25,11,22,27,23,13,24,12,26,14,15,16,17,20,19,18,21,36,28,29,30,31,32,33,34,35/E:(5,6)(8,9)(32,33)/CRV:36.6/rA:61nCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOSSClHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;t1;t2;;;;d5;s6;d7;;;d11;;s5d6;s11d14;s12;s7d17;s8d9;s10d12;;s3;s4;s16s21;s15;s17;s25;s22;s21s26s27;d21;;;s18s23;s13s14;s19s28d31d32;s20;s1;s2;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;/rC:6.06,-9.9318,0;8.55,-.0902,0;6.4678,-9.0187,0;7.5552,-.192,0;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;1.0015,0,0;3.9854,.31,0;4.98,.4148,0;6.1099,-5.5732,0;3.8026,2.0443,0;2.1751,-1.6195,0;6.8757,-8.1057,0;6.5604,-.2939,0;1.5883,-.8097,0;4.3434,-3.1356,0;3.5776,-.6031,0;3.7566,-2.3258,0;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;5.5656,-.3958,0;.5008,1.5426,0;6.6967,-6.3829,0;3.217,2.8549,0;5.8561,-10.3883,0;9.0474,-.0392,0;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;6.6113,-.7913,0;6.5095,.2035,0;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	CHEMBL5194587
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194587.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194587.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194587.sdf