CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5196758 (2539583)

Formula C₂₇H₃₀N₂O₄S₂

MW 510.67

InChIKey JRHZBPCLAOKXAR-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 65

Number_Heavy_Atoms 35

Number_Rings 3

Number_Bonds 67

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 4.82

logP 5.7341

PSA 112.33

MR 140.361

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -32.43185

PM7_Total_Energy_ev -5626.07895

PM7_Electronic_Energy_ev -52043.04381

PM7_Dipole_Debye 4.1908

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.867

PM7_LUMO_Energy_ev -0.679

PM7_COSMO_Area_square_ang 523.25

PM7_COSMO_Volue_cubic_ang 625.9

PM7_Electron_Affinity_ev 0.679

PM7_Ionization_Energy_ev 8.867

PM7_Energy_Gap_ev 8.188

PM7_Global_Hardness_ev 4.094

PM7_Global_Softness_ev 0.24425989252564728

PM7_Chemical_Potential_ev -4.773

PM7_Electronigativity_ev 4.773

PM7_Back_Donation_Energy_ev -1.0235

PM7_Electrophilicity_ev 2.7823069125549584

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

SMILES C#CCNS(=O)(=O)c1ccc(cc1)CCN(C(=O)Cc2ccsc2)Cc3ccccc3OCCC

Canonical_SMILES CCCOc1ccccc1CN(C(=O)Cc1ccsc1)CCc1ccc(cc1)S(=O)(=O)NCC#C

InChI 1/C27H30N2O4S2/c1-3-15-28-35(31,32)25-11-9-22(10-12-25)13-16-29(27(30)19-23-14-18-34-21-23)20-24-7-5-6-8-26(24)33-17-4-2/h1,5-12,14,18,21,28H,4,13,15-17,19-20H2,2H3

InChI_3D 1S/C27H30N2O4S2/c1-3-15-28-35(31,32)25-11-9-22(10-12-25)13-16-29(27(30)19-23-14-18-34-21-23)20-24-7-5-6-8-26(24)33-17-4-2/h1,5-12,14,18,21,28H,4,13,15-17,19-20H2,2H3

AuxInfo 1/0/N:1,20,2,25,3,4,5,8,6,7,9,10,23,11,21,26,27,12,22,24,13,14,16,15,18,17,19,28,29,30,31,32,33,34,35/E:(9,10)(11,12)(31,32)/CRV:35.6/rA:65nCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOSSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:t1;;d3;s3;;;s4;d6;s7;;d11;;s6d7;d5;s11d13;d8s15;s9d10;;;s2;s16s19;s14;s15;s20;s23;s25;s21;s19s24s26;d19;;;s17s27;s12s13;s18s28d31d32;s1;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s20;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;/rC:6.06,-9.9318,0;6.4678,-9.0187,0;3.801,2.0353,0;4.795,2.1444,0;3.3932,1.1222,0;5.9246,-3.8391,0;4.5197,-4.8572,0;5.3873,1.3322,0;6.5144,-4.653,0;5.1095,-5.6711,0;;-.3065,.9518,0;1.3133,.9518,0;4.9302,-3.9453,0;3.9854,.31,0;1.0015,0,0;4.9855,.4109,0;6.1099,-5.5732,0;2.1751,-1.6195,0;8.5577,-.0783,0;6.8757,-8.1057,0;1.5883,-.8097,0;4.3434,-3.1356,0;3.5776,-.6031,0;7.5634,-.1846,0;3.7566,-2.3258,0;6.569,-.2908,0;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;5.5747,-.3971,0;.5008,1.5426,0;6.6967,-6.3829,0;5.8561,-10.3883,0;3.5064,2.4393,0;4.997,2.6019,0;2.8959,1.0698,0;6.1278,-3.3823,0;4.0223,-4.9081,0;5.8843,1.3868,0;7.0116,-4.5999,0;4.9043,-6.1271,0;-.2944,-.4041,0;-.7821,1.1061,0;1.789,1.1056,0;8.5046,.4189,0;8.6109,-.5755,0;9.0549,-.0252,0;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;7.6165,-.6817,0;7.5102,.3126,0;3.3517,-2.6193,0;4.1614,-2.0324,0;6.6222,-.788,0;6.5159,.2063,0;7.7808,-7.141,0;

Duplicates CHEMBL5196758

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196758.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196758.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196758.sdf

Formula	C₂₇H₃₀N₂O₄S₂
MW	510.67
InChIKey	JRHZBPCLAOKXAR-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	65
Number_Heavy_Atoms	35
Number_Rings	3
Number_Bonds	67
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	4.82
logP	5.7341
PSA	112.33
MR	140.361
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-32.43185
PM7_Total_Energy_ev	-5626.07895
PM7_Electronic_Energy_ev	-52043.04381
PM7_Dipole_Debye	4.1908
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.867
PM7_LUMO_Energy_ev	-0.679
PM7_COSMO_Area_square_ang	523.25
PM7_COSMO_Volue_cubic_ang	625.9
PM7_Electron_Affinity_ev	0.679
PM7_Ionization_Energy_ev	8.867
PM7_Energy_Gap_ev	8.188
PM7_Global_Hardness_ev	4.094
PM7_Global_Softness_ev	0.24425989252564728
PM7_Chemical_Potential_ev	-4.773
PM7_Electronigativity_ev	4.773
PM7_Back_Donation_Energy_ev	-1.0235
PM7_Electrophilicity_ev	2.7823069125549584
OPENEYE_Name	~{N}-[(2-propoxyphenyl)methyl]-~{N}-[2-[4-(prop-2-ynylsulfamoyl)phenyl]ethyl]-2-(3-thienyl)acetamide
SMILES	C#CCNS(=O)(=O)c1ccc(cc1)CCN(C(=O)Cc2ccsc2)Cc3ccccc3OCCC
Canonical_SMILES	CCCOc1ccccc1CN(C(=O)Cc1ccsc1)CCc1ccc(cc1)S(=O)(=O)NCC#C
InChI	1/C27H30N2O4S2/c1-3-15-28-35(31,32)25-11-9-22(10-12-25)13-16-29(27(30)19-23-14-18-34-21-23)20-24-7-5-6-8-26(24)33-17-4-2/h1,5-12,14,18,21,28H,4,13,15-17,19-20H2,2H3
InChI_3D	1S/C27H30N2O4S2/c1-3-15-28-35(31,32)25-11-9-22(10-12-25)13-16-29(27(30)19-23-14-18-34-21-23)20-24-7-5-6-8-26(24)33-17-4-2/h1,5-12,14,18,21,28H,4,13,15-17,19-20H2,2H3
AuxInfo	1/0/N:1,20,2,25,3,4,5,8,6,7,9,10,23,11,21,26,27,12,22,24,13,14,16,15,18,17,19,28,29,30,31,32,33,34,35/E:(9,10)(11,12)(31,32)/CRV:35.6/rA:65nCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOSSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:t1;;d3;s3;;;s4;d6;s7;;d11;;s6d7;d5;s11d13;d8s15;s9d10;;;s2;s16s19;s14;s15;s20;s23;s25;s21;s19s24s26;d19;;;s17s27;s12s13;s18s28d31d32;s1;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s20;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;/rC:6.06,-9.9318,0;6.4678,-9.0187,0;3.801,2.0353,0;4.795,2.1444,0;3.3932,1.1222,0;5.9246,-3.8391,0;4.5197,-4.8572,0;5.3873,1.3322,0;6.5144,-4.653,0;5.1095,-5.6711,0;;-.3065,.9518,0;1.3133,.9518,0;4.9302,-3.9453,0;3.9854,.31,0;1.0015,0,0;4.9855,.4109,0;6.1099,-5.5732,0;2.1751,-1.6195,0;8.5577,-.0783,0;6.8757,-8.1057,0;1.5883,-.8097,0;4.3434,-3.1356,0;3.5776,-.6031,0;7.5634,-.1846,0;3.7566,-2.3258,0;6.569,-.2908,0;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;5.5747,-.3971,0;.5008,1.5426,0;6.6967,-6.3829,0;5.8561,-10.3883,0;3.5064,2.4393,0;4.997,2.6019,0;2.8959,1.0698,0;6.1278,-3.3823,0;4.0223,-4.9081,0;5.8843,1.3868,0;7.0116,-4.5999,0;4.9043,-6.1271,0;-.2944,-.4041,0;-.7821,1.1061,0;1.789,1.1056,0;8.5046,.4189,0;8.6109,-.5755,0;9.0549,-.0252,0;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;7.6165,-.6817,0;7.5102,.3126,0;3.3517,-2.6193,0;4.1614,-2.0324,0;6.6222,-.788,0;6.5159,.2063,0;7.7808,-7.141,0;
Duplicates	CHEMBL5196758
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196758.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196758.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196758.sdf