CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5188605 (2530592)

Formula C₂₉H₃₇ClN₂O₄S₂

MW 577.2

InChIKey SNCGZUVEYSCTAK-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 75

Number_Heavy_Atoms 38

Number_Rings 3

Number_Bonds 77

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 2

XLogP3 0

XLogP 6.74

logP 7.8004

PSA 112.33

MR 156.563

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -127.66051

PM7_Total_Energy_ev -6235.57607

PM7_Electronic_Energy_ev -61684.1237

PM7_Dipole_Debye 3.10212

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.882

PM7_LUMO_Energy_ev -0.645

PM7_COSMO_Area_square_ang 581.2

PM7_COSMO_Volue_cubic_ang 703.44

PM7_Electron_Affinity_ev 0.645

PM7_Ionization_Energy_ev 8.882

PM7_Energy_Gap_ev 8.237

PM7_Global_Hardness_ev 4.1185

PM7_Global_Softness_ev 0.24280684715308973

PM7_Chemical_Potential_ev -4.7635

PM7_Electronigativity_ev 4.7635

PM7_Back_Donation_Energy_ev -1.029625

PM7_Electrophilicity_ev 2.754756859293432

OPENEYE_Name ~{N}-[(5-chloro-2-propoxy-phenyl)methyl]-~{N}-[2-[4-(2,2-dimethylpropylsulfamoyl)phenyl]ethyl]-2-(3-thienyl)acetamide

SMILES c1cc(ccc1CCN(C(=O)Cc2ccsc2)Cc3cc(ccc3OCCC)Cl)S(=O)(=O)NCC(C)(C)C

Canonical_SMILES CCCOc1ccc(cc1CN(C(=O)Cc1ccsc1)CCc1ccc(cc1)S(=O)(=O)NCC(C)(C)C)Cl

InChI 1/C29H37ClN2O4S2/c1-5-15-36-27-11-8-25(30)18-24(27)19-32(28(33)17-23-13-16-37-20-23)14-12-22-6-9-26(10-7-22)38(34,35)31-21-29(2,3)4/h6-11,13,16,18,20,31H,5,12,14-15,17,19,21H2,1-4H3

InChI_3D 1S/C29H37ClN2O4S2/c1-5-15-36-27-11-8-25(30)18-24(27)19-32(28(33)17-23-13-16-37-20-23)14-12-22-6-9-26(10-7-22)38(34,35)31-21-29(2,3)4/h6-11,13,16,18,20,31H,5,12,14-15,17,19,21H2,1-4H3

AuxInfo 1/0/N:18,19,20,21,25,1,2,6,4,5,3,23,7,26,28,9,22,8,24,10,27,11,12,13,16,15,14,17,29,38,30,31,32,33,34,35,36,37/E:(2,3,4)(6,7)(9,10)(34,35)/CRV:38.6/rA:75nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOSSClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s2;d3;;;d7;;s1d2;s7d10;s8;s3d13;s4d5;s6d8;;;;;;s12s17;s11;s13;s18;s23;;s25;s19s20s21s27;s27;s17s24s26;d17;;;s14s28;s9s10;s15s30d33d34;s16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s30;/rC:4.5197,-4.8572,0;5.9246,-3.8391,0;5.3918,1.3261,0;5.1095,-5.6711,0;6.5144,-4.653,0;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;8.55,-.0902,0;10.2675,-6.8826,0;9.3761,-7.9806,0;9.1695,-5.9913,0;1.5883,-.8097,0;4.3434,-3.1356,0;3.5776,-.6031,0;7.5552,-.192,0;3.7566,-2.3258,0;8.2782,-7.0893,0;6.5604,-.2939,0;9.2728,-6.986,0;7.2835,-7.1926,0;3.1698,-1.5161,0;1.7673,-2.5325,0;5.887,-6.9697,0;7.5064,-5.7961,0;5.5656,-.3958,0;.5008,1.5426,0;6.6967,-6.3829,0;3.217,2.8549,0;4.0223,-4.9081,0;6.1278,-3.3823,0;5.8893,1.3763,0;4.9043,-6.1271,0;7.0116,-4.5999,0;5.009,2.5965,0;-.2944,-.4041,0;2.8995,1.0724,0;-.7821,1.1061,0;1.789,1.1056,0;8.4991,.4072,0;8.6009,-.5876,0;9.0474,-.0392,0;10.2158,-6.3853,0;10.3191,-7.38,0;10.7648,-6.831,0;9.8735,-7.929,0;8.8788,-8.0323,0;9.4278,-8.4779,0;8.6722,-6.043,0;9.6668,-5.9397,0;9.1178,-5.494,0;1.9932,-.5163,0;1.1834,-1.1031,0;4.7482,-2.8422,0;3.9385,-3.429,0;4.0341,-.807,0;3.1211,-.3992,0;7.6061,-.6894,0;7.5043,.3054,0;4.1614,-2.0324,0;3.3517,-2.6193,0;8.3298,-7.5866,0;8.2265,-6.592,0;6.6113,-.7913,0;6.5095,.2035,0;7.0796,-7.6492,0;

Duplicates CHEMBL5188605

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188605.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188605.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188605.sdf

Formula	C₂₉H₃₇ClN₂O₄S₂
MW	577.2
InChIKey	SNCGZUVEYSCTAK-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	75
Number_Heavy_Atoms	38
Number_Rings	3
Number_Bonds	77
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	2
XLogP3	0
XLogP	6.74
logP	7.8004
PSA	112.33
MR	156.563
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-127.66051
PM7_Total_Energy_ev	-6235.57607
PM7_Electronic_Energy_ev	-61684.1237
PM7_Dipole_Debye	3.10212
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.882
PM7_LUMO_Energy_ev	-0.645
PM7_COSMO_Area_square_ang	581.2
PM7_COSMO_Volue_cubic_ang	703.44
PM7_Electron_Affinity_ev	0.645
PM7_Ionization_Energy_ev	8.882
PM7_Energy_Gap_ev	8.237
PM7_Global_Hardness_ev	4.1185
PM7_Global_Softness_ev	0.24280684715308973
PM7_Chemical_Potential_ev	-4.7635
PM7_Electronigativity_ev	4.7635
PM7_Back_Donation_Energy_ev	-1.029625
PM7_Electrophilicity_ev	2.754756859293432
OPENEYE_Name	~{N}-[(5-chloro-2-propoxy-phenyl)methyl]-~{N}-[2-[4-(2,2-dimethylpropylsulfamoyl)phenyl]ethyl]-2-(3-thienyl)acetamide
SMILES	c1cc(ccc1CCN(C(=O)Cc2ccsc2)Cc3cc(ccc3OCCC)Cl)S(=O)(=O)NCC(C)(C)C
Canonical_SMILES	CCCOc1ccc(cc1CN(C(=O)Cc1ccsc1)CCc1ccc(cc1)S(=O)(=O)NCC(C)(C)C)Cl
InChI	1/C29H37ClN2O4S2/c1-5-15-36-27-11-8-25(30)18-24(27)19-32(28(33)17-23-13-16-37-20-23)14-12-22-6-9-26(10-7-22)38(34,35)31-21-29(2,3)4/h6-11,13,16,18,20,31H,5,12,14-15,17,19,21H2,1-4H3
InChI_3D	1S/C29H37ClN2O4S2/c1-5-15-36-27-11-8-25(30)18-24(27)19-32(28(33)17-23-13-16-37-20-23)14-12-22-6-9-26(10-7-22)38(34,35)31-21-29(2,3)4/h6-11,13,16,18,20,31H,5,12,14-15,17,19,21H2,1-4H3
AuxInfo	1/0/N:18,19,20,21,25,1,2,6,4,5,3,23,7,26,28,9,22,8,24,10,27,11,12,13,16,15,14,17,29,38,30,31,32,33,34,35,36,37/E:(2,3,4)(6,7)(9,10)(34,35)/CRV:38.6/rA:75nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOSSClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s2;d3;;;d7;;s1d2;s7d10;s8;s3d13;s4d5;s6d8;;;;;;s12s17;s11;s13;s18;s23;;s25;s19s20s21s27;s27;s17s24s26;d17;;;s14s28;s9s10;s15s30d33d34;s16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s30;/rC:4.5197,-4.8572,0;5.9246,-3.8391,0;5.3918,1.3261,0;5.1095,-5.6711,0;6.5144,-4.653,0;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;8.55,-.0902,0;10.2675,-6.8826,0;9.3761,-7.9806,0;9.1695,-5.9913,0;1.5883,-.8097,0;4.3434,-3.1356,0;3.5776,-.6031,0;7.5552,-.192,0;3.7566,-2.3258,0;8.2782,-7.0893,0;6.5604,-.2939,0;9.2728,-6.986,0;7.2835,-7.1926,0;3.1698,-1.5161,0;1.7673,-2.5325,0;5.887,-6.9697,0;7.5064,-5.7961,0;5.5656,-.3958,0;.5008,1.5426,0;6.6967,-6.3829,0;3.217,2.8549,0;4.0223,-4.9081,0;6.1278,-3.3823,0;5.8893,1.3763,0;4.9043,-6.1271,0;7.0116,-4.5999,0;5.009,2.5965,0;-.2944,-.4041,0;2.8995,1.0724,0;-.7821,1.1061,0;1.789,1.1056,0;8.4991,.4072,0;8.6009,-.5876,0;9.0474,-.0392,0;10.2158,-6.3853,0;10.3191,-7.38,0;10.7648,-6.831,0;9.8735,-7.929,0;8.8788,-8.0323,0;9.4278,-8.4779,0;8.6722,-6.043,0;9.6668,-5.9397,0;9.1178,-5.494,0;1.9932,-.5163,0;1.1834,-1.1031,0;4.7482,-2.8422,0;3.9385,-3.429,0;4.0341,-.807,0;3.1211,-.3992,0;7.6061,-.6894,0;7.5043,.3054,0;4.1614,-2.0324,0;3.3517,-2.6193,0;8.3298,-7.5866,0;8.2265,-6.592,0;6.6113,-.7913,0;6.5095,.2035,0;7.0796,-7.6492,0;
Duplicates	CHEMBL5188605
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188605.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188605.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188605.sdf