CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5199507 (2542478)

Formula C₂₅H₂₄N₂O₅S₂

MW 496.6

InChIKey DJLMNDROHBGXSG-UHFFFAOYNA-N

Entry_Date 2023-10-01

Net_Charge 0

Number_Atoms 58

Number_Heavy_Atoms 34

Number_Rings 4

Number_Bonds 61

Rotat_Bonds 12

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 7

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 3.8

logP 4.674

PSA 121.56

MR 130.318

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -38.86432

PM7_Total_Energy_ev -5593.78063

PM7_Electronic_Energy_ev -48856.5333

PM7_Dipole_Debye 3.95315

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.946

PM7_LUMO_Energy_ev -0.748

PM7_COSMO_Area_square_ang 488.68

PM7_COSMO_Volue_cubic_ang 579.13

PM7_Electron_Affinity_ev 0.748

PM7_Ionization_Energy_ev 8.946

PM7_Energy_Gap_ev 8.198

PM7_Global_Hardness_ev 4.099

PM7_Global_Softness_ev 0.2439619419370578

PM7_Chemical_Potential_ev -4.847

PM7_Electronigativity_ev 4.847

PM7_Back_Donation_Energy_ev -1.02475

PM7_Electrophilicity_ev 2.8657488411807757

OPENEYE_Name ~{N}-(1,3-benzodioxol-4-ylmethyl)-~{N}-[2-[4-(prop-2-ynylsulfamoyl)phenyl]ethyl]-2-(3-thienyl)acetamide

SMILES C#CCNS(=O)(=O)c1ccc(cc1)CCN(C(=O)Cc2ccsc2)Cc3cccc4c3OCO4

Canonical_SMILES C#CCNS(=O)(=O)c1ccc(cc1)CCN(C(=O)Cc1cscc1)Cc1cccc2c1OCO2

InChI 1/C25H24N2O5S2/c1-2-12-26-34(29,30)22-8-6-19(7-9-22)10-13-27(24(28)15-20-11-14-33-17-20)16-21-4-3-5-23-25(21)32-18-31-23/h1,3-9,11,14,17,26H,10,12-13,15-16,18H2

InChI_3D 1S/C25H24N2O5S2/c1-2-12-26-34(29,30)22-8-6-19(7-9-22)10-13-27(24(28)15-20-11-14-33-17-20)16-21-4-3-5-23-25(21)32-18-31-23/h1,3-9,11,14,17,26H,10,12-13,15-16,18H2

AuxInfo 1/0/N:1,2,3,4,7,5,6,8,9,23,10,21,25,11,22,24,12,20,13,15,14,18,16,19,17,26,27,28,29,30,31,32,33,34/E:(6,7)(8,9)(29,30)/CRV:34.6/rA:58nCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOSSHHHHHHHHHHHHHHHHHHHHHHHH/rB:t1;;d3;;;s3;d5;s6;;d10;;s5d6;s4;s10d12;d7;d14s16;s8d9;;;s2;s15s19;s13;s14;s23;s21;s19s24s25;d19;;;s16s20;s17s20;s11s12;s18s26d29d30;s1;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;/rC:6.9344,-10.0123,0;6.935,-9.0123,0;;0,-1.0058,0;4.329,-4.5031,0;3.4606,-6.0052,0;.868,.5079,0;5.1992,-5.0062,0;4.3309,-6.5083,0;-2.6456,-3.4102,0;-3.3132,-2.6658,0;-1.8339,-2.006,0;3.4641,-5.0052,0;.868,-1.5037,0;-1.7309,-3.0022,0;1.736,0,0;1.736,-1.0071,0;5.2046,-6.0113,0;.0006,-4.0032,0;3.2858,-.5036,0;6.9355,-8.0123,0;-.8652,-3.5027,0;2.5984,-4.5047,0;.8674,-2.5037,0;1.7326,-4.0042,0;6.9361,-7.0123,0;.8669,-3.5037,0;0,-5.0032,0;6.5708,-5.6461,0;5.5698,-7.3776,0;2.6938,.311,0;2.6938,-1.3184,0;-2.8165,-1.7973,0;6.0703,-6.5118,0;6.9341,-10.5123,0;-.4337,.2487,0;-.4327,-1.2564,0;4.3285,-4.0031,0;3.0271,-6.2543,0;.868,1.0079,0;5.6316,-4.7552,0;4.3291,-7.0083,0;-2.7499,-3.8992,0;-3.8104,-2.7185,0;-1.462,-1.6717,0;3.6573,-.169,0;3.6574,-.8382,0;6.4355,-8.012,0;7.4355,-8.0126,0;-.6149,-3.0699,0;-1.1154,-3.9356,0;2.3481,-4.9375,0;2.8486,-4.0718,0;1.3674,-2.504,0;.3674,-2.5034,0;1.4824,-4.4371,0;1.9829,-3.5713,0;7.3692,-6.7626,0;

Duplicates CHEMBL5199507

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199507.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199507.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199507.sdf

Formula	C₂₅H₂₄N₂O₅S₂
MW	496.6
InChIKey	DJLMNDROHBGXSG-UHFFFAOYNA-N
Entry_Date	2023-10-01
Net_Charge	0
Number_Atoms	58
Number_Heavy_Atoms	34
Number_Rings	4
Number_Bonds	61
Rotat_Bonds	12
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	7
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	3.8
logP	4.674
PSA	121.56
MR	130.318
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-38.86432
PM7_Total_Energy_ev	-5593.78063
PM7_Electronic_Energy_ev	-48856.5333
PM7_Dipole_Debye	3.95315
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.946
PM7_LUMO_Energy_ev	-0.748
PM7_COSMO_Area_square_ang	488.68
PM7_COSMO_Volue_cubic_ang	579.13
PM7_Electron_Affinity_ev	0.748
PM7_Ionization_Energy_ev	8.946
PM7_Energy_Gap_ev	8.198
PM7_Global_Hardness_ev	4.099
PM7_Global_Softness_ev	0.2439619419370578
PM7_Chemical_Potential_ev	-4.847
PM7_Electronigativity_ev	4.847
PM7_Back_Donation_Energy_ev	-1.02475
PM7_Electrophilicity_ev	2.8657488411807757
OPENEYE_Name	~{N}-(1,3-benzodioxol-4-ylmethyl)-~{N}-[2-[4-(prop-2-ynylsulfamoyl)phenyl]ethyl]-2-(3-thienyl)acetamide
SMILES	C#CCNS(=O)(=O)c1ccc(cc1)CCN(C(=O)Cc2ccsc2)Cc3cccc4c3OCO4
Canonical_SMILES	C#CCNS(=O)(=O)c1ccc(cc1)CCN(C(=O)Cc1cscc1)Cc1cccc2c1OCO2
InChI	1/C25H24N2O5S2/c1-2-12-26-34(29,30)22-8-6-19(7-9-22)10-13-27(24(28)15-20-11-14-33-17-20)16-21-4-3-5-23-25(21)32-18-31-23/h1,3-9,11,14,17,26H,10,12-13,15-16,18H2
InChI_3D	1S/C25H24N2O5S2/c1-2-12-26-34(29,30)22-8-6-19(7-9-22)10-13-27(24(28)15-20-11-14-33-17-20)16-21-4-3-5-23-25(21)32-18-31-23/h1,3-9,11,14,17,26H,10,12-13,15-16,18H2
AuxInfo	1/0/N:1,2,3,4,7,5,6,8,9,23,10,21,25,11,22,24,12,20,13,15,14,18,16,19,17,26,27,28,29,30,31,32,33,34/E:(6,7)(8,9)(29,30)/CRV:34.6/rA:58nCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOSSHHHHHHHHHHHHHHHHHHHHHHHH/rB:t1;;d3;;;s3;d5;s6;;d10;;s5d6;s4;s10d12;d7;d14s16;s8d9;;;s2;s15s19;s13;s14;s23;s21;s19s24s25;d19;;;s16s20;s17s20;s11s12;s18s26d29d30;s1;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;/rC:6.9344,-10.0123,0;6.935,-9.0123,0;;0,-1.0058,0;4.329,-4.5031,0;3.4606,-6.0052,0;.868,.5079,0;5.1992,-5.0062,0;4.3309,-6.5083,0;-2.6456,-3.4102,0;-3.3132,-2.6658,0;-1.8339,-2.006,0;3.4641,-5.0052,0;.868,-1.5037,0;-1.7309,-3.0022,0;1.736,0,0;1.736,-1.0071,0;5.2046,-6.0113,0;.0006,-4.0032,0;3.2858,-.5036,0;6.9355,-8.0123,0;-.8652,-3.5027,0;2.5984,-4.5047,0;.8674,-2.5037,0;1.7326,-4.0042,0;6.9361,-7.0123,0;.8669,-3.5037,0;0,-5.0032,0;6.5708,-5.6461,0;5.5698,-7.3776,0;2.6938,.311,0;2.6938,-1.3184,0;-2.8165,-1.7973,0;6.0703,-6.5118,0;6.9341,-10.5123,0;-.4337,.2487,0;-.4327,-1.2564,0;4.3285,-4.0031,0;3.0271,-6.2543,0;.868,1.0079,0;5.6316,-4.7552,0;4.3291,-7.0083,0;-2.7499,-3.8992,0;-3.8104,-2.7185,0;-1.462,-1.6717,0;3.6573,-.169,0;3.6574,-.8382,0;6.4355,-8.012,0;7.4355,-8.0126,0;-.6149,-3.0699,0;-1.1154,-3.9356,0;2.3481,-4.9375,0;2.8486,-4.0718,0;1.3674,-2.504,0;.3674,-2.5034,0;1.4824,-4.4371,0;1.9829,-3.5713,0;7.3692,-6.7626,0;
Duplicates	CHEMBL5199507
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199507.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199507.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199507.sdf