CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5191055 (2533328)

Formula C₂₄H₂₆N₄O₄S

MW 466.55

InChIKey RPBWJYDLTCMFGG-LBOYIXSDNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 59

Number_Heavy_Atoms 33

Number_Rings 4

Number_Bonds 62

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 8

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 2.34

logP 5.3831

PSA 117.8

MR 127.624

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -78.83769

PM7_Total_Energy_ev -5401.15661

PM7_Electronic_Energy_ev -47916.47189

PM7_Dipole_Debye 4.61035

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.499

PM7_LUMO_Energy_ev -0.975

PM7_COSMO_Area_square_ang 463.4

PM7_COSMO_Volue_cubic_ang 547.9

PM7_Electron_Affinity_ev 0.975

PM7_Ionization_Energy_ev 8.499

PM7_Energy_Gap_ev 7.524

PM7_Global_Hardness_ev 3.762

PM7_Global_Softness_ev 0.2658160552897395

PM7_Chemical_Potential_ev -4.737

PM7_Electronigativity_ev 4.737

PM7_Back_Donation_Energy_ev -0.9405

PM7_Electrophilicity_ev 2.982345693779904

OPENEYE_Name ~{N}-[4-[3-anilino-5-(methylsulfamoyl)phenyl]-2-pyridyl]tetrahydropyran-4-carboxamide

SMILES c1ccc(cc1)Nc2cc(cc(c2)S(=O)(=O)NC)c3ccnc(c3)NC(=O)C4CCOCC4

Canonical_SMILES CNS(=O)(=O)c1cc(Nc2ccccc2)cc(c1)c1ccnc(c1)NC(=O)C1CCOCC1

InChI 1/C24H26N4O4S/c1-25-33(30,31)22-14-19(13-21(16-22)27-20-5-3-2-4-6-20)18-7-10-26-23(15-18)28-24(29)17-8-11-32-12-9-17/h2-7,10,13-17,25,27H,8-9,11-12H2,1H3,(H,26,28,29)/f/h28H

InChI_3D 1S/C24H26N4O4S/c1-25-33(30,31)22-14-19(13-21(16-22)27-20-5-3-2-4-6-20)18-7-10-26-23(15-18)28-24(29)17-8-11-32-12-9-17/h2-7,10,13-17,25,27H,8-9,11-12H2,1H3,(H,26,28,29)

AuxInfo 1/1/N:24,1,2,3,4,5,6,19,20,11,21,22,7,8,9,10,23,12,13,14,15,16,17,18,28,25,26,27,29,30,31,32,33/E:(3,4)(5,6)(8,9)(11,12)(30,31)/F:m/E:m/CRV:33.6/rA:59nCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;;;;d6;s6d9;d7s8s12;d4s5;s7d10;d8s10;s9;;;;s19;s20;s18s19s20;;s11d17;s14s15;s17s18;s24;d18;;;s21s22;s16s28d30d31;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s19;s19;s20;s20;s21;s21;s22;s22;s23;s24;s24;s24;s26;s27;s28;/rC:-4.9883,-1.1091,0;-4.1222,-.6091,0;-4.9941,-2.1091,0;-3.2532,-1.1142,0;-4.125,-2.6143,0;-.8675,.4975,0;-.8653,-1.5013,0;.8698,-1.5039,0;.8675,.4975,0;.0001,-3.0052,0;-.8675,1.5027,0;;0,-1,0;-3.2502,-2.1194,0;-.8697,-2.5013,0;.8743,-2.509,0;.8675,1.5027,0;1.7379,3.0001,0;4.2421,4.0376,0;2.614,4.6374,0;4.5896,4.9808,0;2.9615,5.5806,0;3.2561,3.8707,0;2.6034,-4.5115,0;0,2.0104,0;-1.7372,-2.9988,0;1.735,2.0001,0;2.6049,-3.5115,0;.8734,3.5027,0;2.2408,-2.145,0;1.2383,-3.8756,0;3.9511,5.7571,0;1.7396,-3.0103,0;-5.4206,-.8579,0;-4.1215,-.1091,0;-5.4282,-2.3573,0;-2.8202,-.8642,0;-4.1279,-3.1143,0;-1.3001,.2469,0;-1.298,-1.2506,0;1.3024,-1.2532,0;1.3001,.2469,0;-.0021,-3.5052,0;-1.3012,1.7514,0;4.2391,3.5376,0;4.734,3.9484,0;2.1818,4.8887,0;2.2919,4.255,0;5.0211,4.7283,0;4.914,5.3613,0;2.9615,6.0806,0;2.4693,5.6684,0;3.4248,3.4,0;3.1034,-4.5122,0;2.1034,-4.5108,0;2.6027,-5.0115,0;-1.7386,-3.4988,0;2.1673,1.7489,0;3.0382,-3.2621,0;

Duplicates CHEMBL5191055

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191055.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191055.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191055.sdf

Formula	C₂₄H₂₆N₄O₄S
MW	466.55
InChIKey	RPBWJYDLTCMFGG-LBOYIXSDNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	59
Number_Heavy_Atoms	33
Number_Rings	4
Number_Bonds	62
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	8
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	2.34
logP	5.3831
PSA	117.8
MR	127.624
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-78.83769
PM7_Total_Energy_ev	-5401.15661
PM7_Electronic_Energy_ev	-47916.47189
PM7_Dipole_Debye	4.61035
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.499
PM7_LUMO_Energy_ev	-0.975
PM7_COSMO_Area_square_ang	463.4
PM7_COSMO_Volue_cubic_ang	547.9
PM7_Electron_Affinity_ev	0.975
PM7_Ionization_Energy_ev	8.499
PM7_Energy_Gap_ev	7.524
PM7_Global_Hardness_ev	3.762
PM7_Global_Softness_ev	0.2658160552897395
PM7_Chemical_Potential_ev	-4.737
PM7_Electronigativity_ev	4.737
PM7_Back_Donation_Energy_ev	-0.9405
PM7_Electrophilicity_ev	2.982345693779904
OPENEYE_Name	~{N}-[4-[3-anilino-5-(methylsulfamoyl)phenyl]-2-pyridyl]tetrahydropyran-4-carboxamide
SMILES	c1ccc(cc1)Nc2cc(cc(c2)S(=O)(=O)NC)c3ccnc(c3)NC(=O)C4CCOCC4
Canonical_SMILES	CNS(=O)(=O)c1cc(Nc2ccccc2)cc(c1)c1ccnc(c1)NC(=O)C1CCOCC1
InChI	1/C24H26N4O4S/c1-25-33(30,31)22-14-19(13-21(16-22)27-20-5-3-2-4-6-20)18-7-10-26-23(15-18)28-24(29)17-8-11-32-12-9-17/h2-7,10,13-17,25,27H,8-9,11-12H2,1H3,(H,26,28,29)/f/h28H
InChI_3D	1S/C24H26N4O4S/c1-25-33(30,31)22-14-19(13-21(16-22)27-20-5-3-2-4-6-20)18-7-10-26-23(15-18)28-24(29)17-8-11-32-12-9-17/h2-7,10,13-17,25,27H,8-9,11-12H2,1H3,(H,26,28,29)
AuxInfo	1/1/N:24,1,2,3,4,5,6,19,20,11,21,22,7,8,9,10,23,12,13,14,15,16,17,18,28,25,26,27,29,30,31,32,33/E:(3,4)(5,6)(8,9)(11,12)(30,31)/F:m/E:m/CRV:33.6/rA:59nCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;;;;d6;s6d9;d7s8s12;d4s5;s7d10;d8s10;s9;;;;s19;s20;s18s19s20;;s11d17;s14s15;s17s18;s24;d18;;;s21s22;s16s28d30d31;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s19;s19;s20;s20;s21;s21;s22;s22;s23;s24;s24;s24;s26;s27;s28;/rC:-4.9883,-1.1091,0;-4.1222,-.6091,0;-4.9941,-2.1091,0;-3.2532,-1.1142,0;-4.125,-2.6143,0;-.8675,.4975,0;-.8653,-1.5013,0;.8698,-1.5039,0;.8675,.4975,0;.0001,-3.0052,0;-.8675,1.5027,0;;0,-1,0;-3.2502,-2.1194,0;-.8697,-2.5013,0;.8743,-2.509,0;.8675,1.5027,0;1.7379,3.0001,0;4.2421,4.0376,0;2.614,4.6374,0;4.5896,4.9808,0;2.9615,5.5806,0;3.2561,3.8707,0;2.6034,-4.5115,0;0,2.0104,0;-1.7372,-2.9988,0;1.735,2.0001,0;2.6049,-3.5115,0;.8734,3.5027,0;2.2408,-2.145,0;1.2383,-3.8756,0;3.9511,5.7571,0;1.7396,-3.0103,0;-5.4206,-.8579,0;-4.1215,-.1091,0;-5.4282,-2.3573,0;-2.8202,-.8642,0;-4.1279,-3.1143,0;-1.3001,.2469,0;-1.298,-1.2506,0;1.3024,-1.2532,0;1.3001,.2469,0;-.0021,-3.5052,0;-1.3012,1.7514,0;4.2391,3.5376,0;4.734,3.9484,0;2.1818,4.8887,0;2.2919,4.255,0;5.0211,4.7283,0;4.914,5.3613,0;2.9615,6.0806,0;2.4693,5.6684,0;3.4248,3.4,0;3.1034,-4.5122,0;2.1034,-4.5108,0;2.6027,-5.0115,0;-1.7386,-3.4988,0;2.1673,1.7489,0;3.0382,-3.2621,0;
Duplicates	CHEMBL5191055
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191055.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191055.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191055.sdf