CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5191326 (2533636)

Formula C₂₅H₂₉N₅O₄S₂

MW 527.66

InChIKey NTPPXKUWVLDJKC-PKRZOPRNNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 65

Number_Heavy_Atoms 36

Number_Rings 4

Number_Bonds 68

Rotat_Bonds 10

Unbranched_Chain 3

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 2

XLogP3 0

XLogP 5.36

logP 6.2512

PSA 152.69

MR 141.047

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -84.91102

PM7_Total_Energy_ev -5927.65214

PM7_Electronic_Energy_ev -60197.14042

PM7_Dipole_Debye 4.03813

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.091

PM7_LUMO_Energy_ev -1.015

PM7_COSMO_Area_square_ang 458.07

PM7_COSMO_Volue_cubic_ang 619.51

PM7_Electron_Affinity_ev 1.015

PM7_Ionization_Energy_ev 9.091

PM7_Energy_Gap_ev 8.076

PM7_Global_Hardness_ev 4.038

PM7_Global_Softness_ev 0.24764735017335315

PM7_Chemical_Potential_ev -5.053

PM7_Electronigativity_ev 5.053

PM7_Back_Donation_Energy_ev -1.0095

PM7_Electrophilicity_ev 3.1615662456661715

OPENEYE_Name methyl ~{N}-[4-[4-[(2-ethyl-5,7-dimethyl-imidazo[4,5-b]pyridin-3-yl)methyl]phenyl]-2-propyl-thiazol-5-yl]sulfonylcarbamate

SMILES c1cc(ccc1c2c(sc(n2)CCC)S(=O)(=O)NC(=O)OC)Cn3c4c(c(cc(n4)C)C)nc3CC

Canonical_SMILES CCCc1nc(c(s1)S(=O)(=O)NC(=O)OC)c1ccc(cc1)Cn1c(CC)nc2c1nc(C)cc2C

InChI 1/C25H29N5O4S2/c1-6-8-20-28-22(24(35-20)36(32,33)29-25(31)34-5)18-11-9-17(10-12-18)14-30-19(7-2)27-21-15(3)13-16(4)26-23(21)30/h9-13H,6-8,14H2,1-5H3,(H,29,31)/f/h29H

InChI_3D 1S/C25H29N5O4S2/c1-6-8-20-28-22(24(35-20)36(32,33)29-25(31)34-5)18-11-9-17(10-12-18)14-30-19(7-2)27-21-15(3)13-16(4)26-23(21)30/h9-13H,6-8,14H2,1-5H3,(H,29,31)

AuxInfo 1/1/N:20,19,17,18,21,25,23,24,3,4,1,2,5,22,8,11,7,6,14,15,9,10,12,13,16,28,26,27,30,29,31,32,33,34,35,36/E:(9,10)(11,12)(32,33)/F:m/E:m/CRV:36.6/rA:65nCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOSSHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;s1d2;s3d4;d5;s8;s6;s5;d9;d10;;;;s8;s11;;;;s7;s14s19;s15;s20s24;s9d14;s10d15;d11s12;s12s14s22;s16;d16;;;s16s21;s13s15;s13s30d32d33;s1;s2;s3;s4;s5;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s30;/rC:2.9541,-4.9275,0;4.6042,-4.3914,0;2.6436,-3.9714,0;4.2937,-3.4354,0;;3.9329,-5.1326,0;3.3117,-3.2205,0;.868,.5079,0;1.736,0,0;4.4736,-6.797,0;0,-1.0058,0;1.736,-1.0071,0;5.4243,-7.1073,0;3.2858,-.5036,0;4.474,-8.4188,0;7.8158,-7.22,0;.868,1.5079,0;-.8653,-1.507,0;5.2858,-.5035,0;3.5468,-11.2719,0;9.3992,-7.9219,0;3.0028,-2.2695,0;4.2858,-.5035,0;4.1649,-9.3698,0;3.8558,-10.3209,0;2.6938,.311,0;3.886,-7.6079,0;.868,-1.5037,0;2.6938,-1.3184,0;6.8214,-7.3262,0;8.221,-6.3058,0;7.0403,-5.929,0;5.6432,-5.7101,0;8.4049,-8.028,0;5.429,-8.1075,0;6.2323,-6.5182,0;2.6201,-5.2995,0;5.0932,-4.4961,0;2.1542,-3.8689,0;4.6293,-3.0648,0;-.4337,.2487,0;.368,1.5079,0;1.368,1.5079,0;.868,2.0079,0;-.6147,-1.9397,0;-1.298,-1.7576,0;-1.1159,-1.0744,0;5.2858,-.0035,0;5.2858,-1.0035,0;5.7858,-.5035,0;4.0223,-11.4264,0;3.0712,-11.1174,0;3.3922,-11.7474,0;9.4523,-8.419,0;9.3462,-7.4247,0;9.8964,-7.8688,0;2.5272,-2.424,0;3.4783,-2.115,0;4.2858,-1.0035,0;4.2858,-.0035,0;4.6404,-9.5244,0;3.6894,-9.2153,0;3.3803,-10.1663,0;4.3313,-10.4754,0;6.6188,-7.7833,0;

Duplicates CHEMBL5191326

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191326.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191326.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191326.sdf

Formula	C₂₅H₂₉N₅O₄S₂
MW	527.66
InChIKey	NTPPXKUWVLDJKC-PKRZOPRNNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	65
Number_Heavy_Atoms	36
Number_Rings	4
Number_Bonds	68
Rotat_Bonds	10
Unbranched_Chain	3
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	2
XLogP3	0
XLogP	5.36
logP	6.2512
PSA	152.69
MR	141.047
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-84.91102
PM7_Total_Energy_ev	-5927.65214
PM7_Electronic_Energy_ev	-60197.14042
PM7_Dipole_Debye	4.03813
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.091
PM7_LUMO_Energy_ev	-1.015
PM7_COSMO_Area_square_ang	458.07
PM7_COSMO_Volue_cubic_ang	619.51
PM7_Electron_Affinity_ev	1.015
PM7_Ionization_Energy_ev	9.091
PM7_Energy_Gap_ev	8.076
PM7_Global_Hardness_ev	4.038
PM7_Global_Softness_ev	0.24764735017335315
PM7_Chemical_Potential_ev	-5.053
PM7_Electronigativity_ev	5.053
PM7_Back_Donation_Energy_ev	-1.0095
PM7_Electrophilicity_ev	3.1615662456661715
OPENEYE_Name	methyl ~{N}-[4-[4-[(2-ethyl-5,7-dimethyl-imidazo[4,5-b]pyridin-3-yl)methyl]phenyl]-2-propyl-thiazol-5-yl]sulfonylcarbamate
SMILES	c1cc(ccc1c2c(sc(n2)CCC)S(=O)(=O)NC(=O)OC)Cn3c4c(c(cc(n4)C)C)nc3CC
Canonical_SMILES	CCCc1nc(c(s1)S(=O)(=O)NC(=O)OC)c1ccc(cc1)Cn1c(CC)nc2c1nc(C)cc2C
InChI	1/C25H29N5O4S2/c1-6-8-20-28-22(24(35-20)36(32,33)29-25(31)34-5)18-11-9-17(10-12-18)14-30-19(7-2)27-21-15(3)13-16(4)26-23(21)30/h9-13H,6-8,14H2,1-5H3,(H,29,31)/f/h29H
InChI_3D	1S/C25H29N5O4S2/c1-6-8-20-28-22(24(35-20)36(32,33)29-25(31)34-5)18-11-9-17(10-12-18)14-30-19(7-2)27-21-15(3)13-16(4)26-23(21)30/h9-13H,6-8,14H2,1-5H3,(H,29,31)
AuxInfo	1/1/N:20,19,17,18,21,25,23,24,3,4,1,2,5,22,8,11,7,6,14,15,9,10,12,13,16,28,26,27,30,29,31,32,33,34,35,36/E:(9,10)(11,12)(32,33)/F:m/E:m/CRV:36.6/rA:65nCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOSSHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;s1d2;s3d4;d5;s8;s6;s5;d9;d10;;;;s8;s11;;;;s7;s14s19;s15;s20s24;s9d14;s10d15;d11s12;s12s14s22;s16;d16;;;s16s21;s13s15;s13s30d32d33;s1;s2;s3;s4;s5;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s30;/rC:2.9541,-4.9275,0;4.6042,-4.3914,0;2.6436,-3.9714,0;4.2937,-3.4354,0;;3.9329,-5.1326,0;3.3117,-3.2205,0;.868,.5079,0;1.736,0,0;4.4736,-6.797,0;0,-1.0058,0;1.736,-1.0071,0;5.4243,-7.1073,0;3.2858,-.5036,0;4.474,-8.4188,0;7.8158,-7.22,0;.868,1.5079,0;-.8653,-1.507,0;5.2858,-.5035,0;3.5468,-11.2719,0;9.3992,-7.9219,0;3.0028,-2.2695,0;4.2858,-.5035,0;4.1649,-9.3698,0;3.8558,-10.3209,0;2.6938,.311,0;3.886,-7.6079,0;.868,-1.5037,0;2.6938,-1.3184,0;6.8214,-7.3262,0;8.221,-6.3058,0;7.0403,-5.929,0;5.6432,-5.7101,0;8.4049,-8.028,0;5.429,-8.1075,0;6.2323,-6.5182,0;2.6201,-5.2995,0;5.0932,-4.4961,0;2.1542,-3.8689,0;4.6293,-3.0648,0;-.4337,.2487,0;.368,1.5079,0;1.368,1.5079,0;.868,2.0079,0;-.6147,-1.9397,0;-1.298,-1.7576,0;-1.1159,-1.0744,0;5.2858,-.0035,0;5.2858,-1.0035,0;5.7858,-.5035,0;4.0223,-11.4264,0;3.0712,-11.1174,0;3.3922,-11.7474,0;9.4523,-8.419,0;9.3462,-7.4247,0;9.8964,-7.8688,0;2.5272,-2.424,0;3.4783,-2.115,0;4.2858,-1.0035,0;4.2858,-.0035,0;4.6404,-9.5244,0;3.6894,-9.2153,0;3.3803,-10.1663,0;4.3313,-10.4754,0;6.6188,-7.7833,0;
Duplicates	CHEMBL5191326
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191326.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191326.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191326.sdf