CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL112141 (13284)

Formula C₂₆H₂₉N₅O₄S₃

MW 571.73

InChIKey NZXFROYSERACSM-VJSLDGLSNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 67

Number_Heavy_Atoms 38

Number_Rings 4

Number_Bonds 70

Rotat_Bonds 11

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 9

HB_Donor 1

HB_Acceptor 6

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 9

Lipinski_Violations 1

XLogP3 0

XLogP 4.85

logP 6.7353

PSA 178.11

MR 151.318

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -41.72223

PM7_Total_Energy_ev -6225.94301

PM7_Electronic_Energy_ev -63979.13333

PM7_Dipole_Debye 11.70778

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.916

PM7_LUMO_Energy_ev -0.973

PM7_COSMO_Area_square_ang 486.15

PM7_COSMO_Volue_cubic_ang 665.25

PM7_Electron_Affinity_ev 0.973

PM7_Ionization_Energy_ev 8.916

PM7_Energy_Gap_ev 7.943

PM7_Global_Hardness_ev 3.9715

PM7_Global_Softness_ev 0.2517940324814302

PM7_Chemical_Potential_ev -4.9445

PM7_Electronigativity_ev 4.9445

PM7_Back_Donation_Energy_ev -0.992875

PM7_Electrophilicity_ev 3.077940356288556

OPENEYE_Name 4-~{tert}-butyl-~{N}-[6-[2-(5-methylsulfanylpyrimidin-2-yl)oxyethoxy]-5-(5-methyl-2-thienyl)pyrimidin-4-yl]benzenesulfonamide

SMILES c1cc(ccc1C(C)(C)C)S(=O)(=O)Nc2c(c(ncn2)OCCOc3ncc(cn3)SC)c4ccc(s4)C

Canonical_SMILES CSc1cnc(nc1)OCCOc1ncnc(c1c1ccc(s1)C)NS(=O)(=O)c1ccc(cc1)C(C)(C)C

InChI 1/C26H29N5O4S3/c1-17-6-11-21(37-17)22-23(31-38(32,33)20-9-7-18(8-10-20)26(2,3)4)29-16-30-24(22)34-12-13-35-25-27-14-19(36-5)15-28-25/h6-11,14-16H,12-13H2,1-5H3,(H,29,30,31)/f/h31H

InChI_3D 1S/C26H29N5O4S3/c1-17-6-11-21(37-17)22-23(31-38(32,33)20-9-7-18(8-10-20)26(2,3)4)29-16-30-24(22)34-12-13-35-25-27-14-19(36-5)15-28-25/h6-11,14-16H,12-13H2,1-5H3,(H,29,30,31)

AuxInfo 1/1/N:19,20,21,22,23,6,1,2,3,4,5,24,25,7,8,9,15,11,12,13,14,10,16,17,18,26,27,28,29,30,31,32,33,34,35,37,36,38/E:(2,3,4)(7,8)(9,10)(14,15)(27,28)(32,33)/F:m/E:m/CRV:38.6/rA:67nCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOSSSHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;s5;;;;;s1d2;d7s8;s3d4;d5s10;d6;d10;s10;;s15;;;;;;s24;s11s20s21s22;s7d18;d8s18;d9s16;s9d17;s16;;;s17s24;s18s25;s14s15;s12s23;s13s31d32d33;s1;s2;s3;s4;s5;s6;s7;s8;s9;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s25;s25;s31;/rC:6.9589,10.0078,0;7.8264,8.5053,0;6.0884,9.5052,0;6.9559,8.0027,0;2.5133,7.4963,0;1.534,7.7064,0;0,1.0051,0;.8674,-.4976,0;5.2135,4.9952,0;3.4785,6.0001,0;7.8235,9.5053,0;;6.0825,8.5001,0;2.6133,6.5014,0;1.0295,6.8412,0;4.3504,6.5001,0;3.4784,5.0001,0;1.7348,1.0051,0;.0346,6.74,0;9.8391,9.5143,0;8.8391,11.2463,0;10.2051,10.8803,0;-1.513,-1.8771,0;2.608,3.5026,0;2.6052,2.5026,0;9.3391,10.3803,0;.8674,1.5126,0;1.7348,0,0;5.2222,6.0001,0;4.3416,4.4952,0;4.3504,7.5001,0;4.7164,8.8661,0;5.7164,7.1341,0;2.6109,4.5026,0;2.6023,1.5026,0;1.7,6.0931,0;-1.5143,-.8771,0;5.2164,8.0001,0;6.9597,10.5078,0;8.2598,8.2559,0;5.6561,9.7565,0;6.9574,7.5027,0;2.8859,7.8297,0;1.3321,8.1638,0;-.4337,1.2538,0;.8674,-.9976,0;5.645,4.7427,0;-.016,7.2374,0;.0853,6.2425,0;-.4628,6.6894,0;9.4061,9.2643,0;10.2721,9.7643,0;10.0891,9.0813,0;9.2721,11.4963,0;8.4061,10.9963,0;8.5891,11.6793,0;10.4551,10.4473,0;9.9551,11.3133,0;10.6381,11.1303,0;-1.013,-1.8764,0;-2.0129,-1.8778,0;-1.5123,-2.3771,0;2.108,3.504,0;3.108,3.5011,0;3.1052,2.5011,0;2.1052,2.504,0;3.9174,7.7501,0;

Duplicates CHEMBL112141

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112141.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112141.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112141.sdf

Formula	C₂₆H₂₉N₅O₄S₃
MW	571.73
InChIKey	NZXFROYSERACSM-VJSLDGLSNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	67
Number_Heavy_Atoms	38
Number_Rings	4
Number_Bonds	70
Rotat_Bonds	11
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	9
HB_Donor	1
HB_Acceptor	6
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	9
Lipinski_Violations	1
XLogP3	0
XLogP	4.85
logP	6.7353
PSA	178.11
MR	151.318
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-41.72223
PM7_Total_Energy_ev	-6225.94301
PM7_Electronic_Energy_ev	-63979.13333
PM7_Dipole_Debye	11.70778
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.916
PM7_LUMO_Energy_ev	-0.973
PM7_COSMO_Area_square_ang	486.15
PM7_COSMO_Volue_cubic_ang	665.25
PM7_Electron_Affinity_ev	0.973
PM7_Ionization_Energy_ev	8.916
PM7_Energy_Gap_ev	7.943
PM7_Global_Hardness_ev	3.9715
PM7_Global_Softness_ev	0.2517940324814302
PM7_Chemical_Potential_ev	-4.9445
PM7_Electronigativity_ev	4.9445
PM7_Back_Donation_Energy_ev	-0.992875
PM7_Electrophilicity_ev	3.077940356288556
OPENEYE_Name	4-~{tert}-butyl-~{N}-[6-[2-(5-methylsulfanylpyrimidin-2-yl)oxyethoxy]-5-(5-methyl-2-thienyl)pyrimidin-4-yl]benzenesulfonamide
SMILES	c1cc(ccc1C(C)(C)C)S(=O)(=O)Nc2c(c(ncn2)OCCOc3ncc(cn3)SC)c4ccc(s4)C
Canonical_SMILES	CSc1cnc(nc1)OCCOc1ncnc(c1c1ccc(s1)C)NS(=O)(=O)c1ccc(cc1)C(C)(C)C
InChI	1/C26H29N5O4S3/c1-17-6-11-21(37-17)22-23(31-38(32,33)20-9-7-18(8-10-20)26(2,3)4)29-16-30-24(22)34-12-13-35-25-27-14-19(36-5)15-28-25/h6-11,14-16H,12-13H2,1-5H3,(H,29,30,31)/f/h31H
InChI_3D	1S/C26H29N5O4S3/c1-17-6-11-21(37-17)22-23(31-38(32,33)20-9-7-18(8-10-20)26(2,3)4)29-16-30-24(22)34-12-13-35-25-27-14-19(36-5)15-28-25/h6-11,14-16H,12-13H2,1-5H3,(H,29,30,31)
AuxInfo	1/1/N:19,20,21,22,23,6,1,2,3,4,5,24,25,7,8,9,15,11,12,13,14,10,16,17,18,26,27,28,29,30,31,32,33,34,35,37,36,38/E:(2,3,4)(7,8)(9,10)(14,15)(27,28)(32,33)/F:m/E:m/CRV:38.6/rA:67nCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOSSSHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;s5;;;;;s1d2;d7s8;s3d4;d5s10;d6;d10;s10;;s15;;;;;;s24;s11s20s21s22;s7d18;d8s18;d9s16;s9d17;s16;;;s17s24;s18s25;s14s15;s12s23;s13s31d32d33;s1;s2;s3;s4;s5;s6;s7;s8;s9;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s25;s25;s31;/rC:6.9589,10.0078,0;7.8264,8.5053,0;6.0884,9.5052,0;6.9559,8.0027,0;2.5133,7.4963,0;1.534,7.7064,0;0,1.0051,0;.8674,-.4976,0;5.2135,4.9952,0;3.4785,6.0001,0;7.8235,9.5053,0;;6.0825,8.5001,0;2.6133,6.5014,0;1.0295,6.8412,0;4.3504,6.5001,0;3.4784,5.0001,0;1.7348,1.0051,0;.0346,6.74,0;9.8391,9.5143,0;8.8391,11.2463,0;10.2051,10.8803,0;-1.513,-1.8771,0;2.608,3.5026,0;2.6052,2.5026,0;9.3391,10.3803,0;.8674,1.5126,0;1.7348,0,0;5.2222,6.0001,0;4.3416,4.4952,0;4.3504,7.5001,0;4.7164,8.8661,0;5.7164,7.1341,0;2.6109,4.5026,0;2.6023,1.5026,0;1.7,6.0931,0;-1.5143,-.8771,0;5.2164,8.0001,0;6.9597,10.5078,0;8.2598,8.2559,0;5.6561,9.7565,0;6.9574,7.5027,0;2.8859,7.8297,0;1.3321,8.1638,0;-.4337,1.2538,0;.8674,-.9976,0;5.645,4.7427,0;-.016,7.2374,0;.0853,6.2425,0;-.4628,6.6894,0;9.4061,9.2643,0;10.2721,9.7643,0;10.0891,9.0813,0;9.2721,11.4963,0;8.4061,10.9963,0;8.5891,11.6793,0;10.4551,10.4473,0;9.9551,11.3133,0;10.6381,11.1303,0;-1.013,-1.8764,0;-2.0129,-1.8778,0;-1.5123,-2.3771,0;2.108,3.504,0;3.108,3.5011,0;3.1052,2.5011,0;2.1052,2.504,0;3.9174,7.7501,0;
Duplicates	CHEMBL112141
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112141.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112141.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112141.sdf