CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5195982 (2538736)

Formula C₂₉H₃₃ClN₂O₄S₂

MW 573.16

InChIKey ODEYBDDPNWZRKM-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 71

Number_Heavy_Atoms 38

Number_Rings 3

Number_Bonds 73

Rotat_Bonds 17

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 2

XLogP3 0

XLogP 6.02

logP 7.1677

PSA 112.33

MR 154.985

ABS 0.17

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -57.28755

PM7_Total_Energy_ev -6179.64103

PM7_Electronic_Energy_ev -61275.2068

PM7_Dipole_Debye 2.91516

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.162

PM7_LUMO_Energy_ev -0.7

PM7_COSMO_Area_square_ang 545.42

PM7_COSMO_Volue_cubic_ang 701.56

PM7_Electron_Affinity_ev 0.7

PM7_Ionization_Energy_ev 9.162

PM7_Energy_Gap_ev 8.462

PM7_Global_Hardness_ev 4.231

PM7_Global_Softness_ev 0.2363507445048452

PM7_Chemical_Potential_ev -4.931

PM7_Electronigativity_ev 4.931

PM7_Back_Donation_Energy_ev -1.05775

PM7_Electrophilicity_ev 2.873405932403687

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

SMILES C#CCNS(=O)(=O)c1ccc(cc1)CCN(C(=O)CCCc2ccsc2)Cc3cc(ccc3OCCC)Cl

Canonical_SMILES CCCOc1ccc(cc1CN(C(=O)CCCc1cscc1)CCc1ccc(cc1)S(=O)(=O)NCC#C)Cl

InChI 1/C29H33ClN2O4S2/c1-3-16-31-38(34,35)27-11-8-23(9-12-27)14-17-32(29(33)7-5-6-24-15-19-37-22-24)21-25-20-26(30)10-13-28(25)36-18-4-2/h1,8-13,15,19-20,22,31H,4-7,14,16-18,21H2,2H3

InChI_3D 1S/C29H33ClN2O4S2/c1-3-16-31-38(34,35)27-11-8-23(9-12-27)14-17-32(29(33)7-5-6-24-15-19-37-22-24)21-25-20-26(30)10-13-28(25)36-18-4-2/h1,8-13,15,19-20,22,31H,4-7,14,16-18,21H2,2H3

AuxInfo 1/0/N:1,20,2,26,27,23,25,3,4,8,6,7,5,22,9,21,28,29,11,10,24,12,13,14,15,18,17,16,19,38,30,31,32,33,34,35,36,37/E:(8,9)(11,12)(34,35)/CRV:38.6/rA:71nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOSSClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:t1;;;;d3;s4;d5;;;d9;;s3d4;s9d12;s10;s5d15;s6d7;s8d10;;;s2;s13;s14;s15;s19;s20;s23s25;s22;s26;s21;s19s24s28;d19;;;s16s29;s11s12;s17s30d33d34;s18;s1;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s20;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;/rC:7.2336,-11.5512,0;7.6415,-10.6382,0;7.0982,-5.4585,0;5.6933,-6.4766,0;6.5654,-.2934,0;7.688,-6.2725,0;6.2832,-7.2906,0;5.9767,.5214,0;;4.5704,-.4947,0;-.3065,.9518,0;1.3133,.9518,0;6.1038,-5.5648,0;1.0015,0,0;5.1591,-1.3095,0;6.1536,-1.2047,0;7.2835,-7.1926,0;4.9762,.4249,0;3.3487,-3.2389,0;9.7236,-1.7096,0;8.0493,-9.7251,0;5.517,-4.755,0;1.5883,-.8097,0;4.7512,-2.2225,0;2.7619,-2.4292,0;8.7288,-1.8115,0;2.1751,-1.6195,0;4.9302,-3.9453,0;7.734,-1.9134,0;8.4571,-8.8121,0;4.3434,-3.1356,0;2.9409,-4.152,0;8.6801,-7.4155,0;7.0606,-8.5892,0;6.7392,-2.0153,0;.5008,1.5426,0;7.8703,-8.0024,0;4.3906,1.2355,0;7.0297,-12.0078,0;7.3014,-5.0017,0;5.1959,-6.5276,0;7.0629,-.2432,0;8.1852,-6.2193,0;6.0779,-7.7465,0;6.1827,.977,0;-.2944,-.4041,0;4.0731,-.5471,0;-.7821,1.1061,0;1.789,1.1056,0;9.6727,-1.2122,0;9.7746,-2.207,0;10.221,-1.6587,0;7.5928,-9.5212,0;8.5058,-9.9291,0;5.1121,-5.0484,0;5.9219,-4.4616,0;1.9932,-.5163,0;1.1834,-1.1031,0;5.2077,-2.4264,0;4.2947,-2.0186,0;2.3571,-2.7226,0;3.1668,-2.1358,0;8.7798,-2.3089,0;8.6779,-1.3141,0;2.58,-1.326,0;1.7703,-1.9129,0;4.5253,-4.2387,0;5.3351,-3.6519,0;7.785,-2.4108,0;7.6831,-1.416,0;8.9545,-8.7604,0;

Duplicates CHEMBL5195982

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195982.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195982.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195982.sdf

Formula	C₂₉H₃₃ClN₂O₄S₂
MW	573.16
InChIKey	ODEYBDDPNWZRKM-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	71
Number_Heavy_Atoms	38
Number_Rings	3
Number_Bonds	73
Rotat_Bonds	17
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	2
XLogP3	0
XLogP	6.02
logP	7.1677
PSA	112.33
MR	154.985
ABS	0.17
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-57.28755
PM7_Total_Energy_ev	-6179.64103
PM7_Electronic_Energy_ev	-61275.2068
PM7_Dipole_Debye	2.91516
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.162
PM7_LUMO_Energy_ev	-0.7
PM7_COSMO_Area_square_ang	545.42
PM7_COSMO_Volue_cubic_ang	701.56
PM7_Electron_Affinity_ev	0.7
PM7_Ionization_Energy_ev	9.162
PM7_Energy_Gap_ev	8.462
PM7_Global_Hardness_ev	4.231
PM7_Global_Softness_ev	0.2363507445048452
PM7_Chemical_Potential_ev	-4.931
PM7_Electronigativity_ev	4.931
PM7_Back_Donation_Energy_ev	-1.05775
PM7_Electrophilicity_ev	2.873405932403687
OPENEYE_Name	~{N}-[(5-chloro-2-propoxy-phenyl)methyl]-~{N}-[2-[4-(prop-2-ynylsulfamoyl)phenyl]ethyl]-4-(3-thienyl)butanamide
SMILES	C#CCNS(=O)(=O)c1ccc(cc1)CCN(C(=O)CCCc2ccsc2)Cc3cc(ccc3OCCC)Cl
Canonical_SMILES	CCCOc1ccc(cc1CN(C(=O)CCCc1cscc1)CCc1ccc(cc1)S(=O)(=O)NCC#C)Cl
InChI	1/C29H33ClN2O4S2/c1-3-16-31-38(34,35)27-11-8-23(9-12-27)14-17-32(29(33)7-5-6-24-15-19-37-22-24)21-25-20-26(30)10-13-28(25)36-18-4-2/h1,8-13,15,19-20,22,31H,4-7,14,16-18,21H2,2H3
InChI_3D	1S/C29H33ClN2O4S2/c1-3-16-31-38(34,35)27-11-8-23(9-12-27)14-17-32(29(33)7-5-6-24-15-19-37-22-24)21-25-20-26(30)10-13-28(25)36-18-4-2/h1,8-13,15,19-20,22,31H,4-7,14,16-18,21H2,2H3
AuxInfo	1/0/N:1,20,2,26,27,23,25,3,4,8,6,7,5,22,9,21,28,29,11,10,24,12,13,14,15,18,17,16,19,38,30,31,32,33,34,35,36,37/E:(8,9)(11,12)(34,35)/CRV:38.6/rA:71nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOSSClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:t1;;;;d3;s4;d5;;;d9;;s3d4;s9d12;s10;s5d15;s6d7;s8d10;;;s2;s13;s14;s15;s19;s20;s23s25;s22;s26;s21;s19s24s28;d19;;;s16s29;s11s12;s17s30d33d34;s18;s1;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s20;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;/rC:7.2336,-11.5512,0;7.6415,-10.6382,0;7.0982,-5.4585,0;5.6933,-6.4766,0;6.5654,-.2934,0;7.688,-6.2725,0;6.2832,-7.2906,0;5.9767,.5214,0;;4.5704,-.4947,0;-.3065,.9518,0;1.3133,.9518,0;6.1038,-5.5648,0;1.0015,0,0;5.1591,-1.3095,0;6.1536,-1.2047,0;7.2835,-7.1926,0;4.9762,.4249,0;3.3487,-3.2389,0;9.7236,-1.7096,0;8.0493,-9.7251,0;5.517,-4.755,0;1.5883,-.8097,0;4.7512,-2.2225,0;2.7619,-2.4292,0;8.7288,-1.8115,0;2.1751,-1.6195,0;4.9302,-3.9453,0;7.734,-1.9134,0;8.4571,-8.8121,0;4.3434,-3.1356,0;2.9409,-4.152,0;8.6801,-7.4155,0;7.0606,-8.5892,0;6.7392,-2.0153,0;.5008,1.5426,0;7.8703,-8.0024,0;4.3906,1.2355,0;7.0297,-12.0078,0;7.3014,-5.0017,0;5.1959,-6.5276,0;7.0629,-.2432,0;8.1852,-6.2193,0;6.0779,-7.7465,0;6.1827,.977,0;-.2944,-.4041,0;4.0731,-.5471,0;-.7821,1.1061,0;1.789,1.1056,0;9.6727,-1.2122,0;9.7746,-2.207,0;10.221,-1.6587,0;7.5928,-9.5212,0;8.5058,-9.9291,0;5.1121,-5.0484,0;5.9219,-4.4616,0;1.9932,-.5163,0;1.1834,-1.1031,0;5.2077,-2.4264,0;4.2947,-2.0186,0;2.3571,-2.7226,0;3.1668,-2.1358,0;8.7798,-2.3089,0;8.6779,-1.3141,0;2.58,-1.326,0;1.7703,-1.9129,0;4.5253,-4.2387,0;5.3351,-3.6519,0;7.785,-2.4108,0;7.6831,-1.416,0;8.9545,-8.7604,0;
Duplicates	CHEMBL5195982
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195982.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195982.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195982.sdf