CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5185088 (2526845)

Formula C₂₉H₃₇N₅O₄S₂

MW 583.76

InChIKey ZQCJVWMIJVNZDT-NSJMMFDCNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 77

Number_Heavy_Atoms 40

Number_Rings 4

Number_Bonds 80

Rotat_Bonds 13

Unbranched_Chain 5

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 7

logP 7.6675

PSA 152.69

MR 160.275

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -112.34525

PM7_Total_Energy_ev -6527.64143

PM7_Electronic_Energy_ev -73002.48128

PM7_Dipole_Debye 4.32673

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.066

PM7_LUMO_Energy_ev -0.985

PM7_COSMO_Area_square_ang 501.64

PM7_COSMO_Volue_cubic_ang 713.18

PM7_Electron_Affinity_ev 0.985

PM7_Ionization_Energy_ev 9.066

PM7_Energy_Gap_ev 8.081

PM7_Global_Hardness_ev 4.0405

PM7_Global_Softness_ev 0.24749412201460216

PM7_Chemical_Potential_ev -5.0255

PM7_Electronigativity_ev 5.0255

PM7_Back_Donation_Energy_ev -1.010125

PM7_Electrophilicity_ev 3.1253124922658087

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

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

Canonical_SMILES CCCCOC(=O)NS(=O)(=O)c1sc(nc1c1ccc(cc1)Cn1c(CC)nc2c1nc(C)cc2C)CC(C)C

InChI 1/C29H37N5O4S2/c1-7-9-14-38-29(35)33-40(36,37)28-26(32-24(39-28)15-18(3)4)22-12-10-21(11-13-22)17-34-23(8-2)31-25-19(5)16-20(6)30-27(25)34/h10-13,16,18H,7-9,14-15,17H2,1-6H3,(H,33,35)/f/h33H

InChI_3D 1S/C29H37N5O4S2/c1-7-9-14-38-29(35)33-40(36,37)28-26(32-24(39-28)15-18(3)4)22-12-10-21(11-13-22)17-34-23(8-2)31-25-19(5)16-20(6)30-27(25)34/h10-13,16,18H,7-9,14-15,17H2,1-6H3,(H,33,35)

AuxInfo 1/1/N:20,19,21,22,17,18,26,24,27,3,4,1,2,28,25,5,23,29,8,11,7,6,14,15,9,10,12,13,16,32,30,31,34,33,35,36,37,38,39,40/E:(3,4)(10,11)(12,13)(36,37)/F:m/E:m/CRV:40.6/rA:77nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOSSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;s1d2;s3d4;d5;s8;s6;s5;d9;d10;;;;s8;s11;;;;;s7;s14s19;s15;s20;s26;s27;s21s22s25;s9d14;s10d15;d11s12;s12s14s23;s16;d16;;;s16s28;s13s15;s13s34d36d37;s1;s2;s3;s4;s5;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s34;/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;7.5402,-4.4928,0;.868,1.5079,0;-.8653,-1.507,0;5.2858,-.5035,0;12.0051,-5.5246,0;2.9048,-10.0118,0;3.5468,-11.2719,0;3.0028,-2.2695,0;4.2858,-.5035,0;4.1649,-9.3698,0;11.0909,-5.1193,0;10.1767,-4.7141,0;9.2624,-4.3089,0;3.8558,-10.3209,0;2.6938,.311,0;3.886,-7.6079,0;.868,-1.5037,0;2.6938,-1.3184,0;7.6464,-5.4872,0;6.626,-4.0876,0;6.2492,-5.2683,0;7.4274,-6.8843,0;8.3482,-3.9037,0;5.429,-8.1075,0;6.8383,-6.0763,0;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;12.2077,-5.0675,0;11.8025,-5.9817,0;12.4622,-5.7272,0;3.0593,-9.5363,0;2.7503,-10.4873,0;2.4293,-9.8573,0;3.0712,-11.1174,0;4.0223,-11.4264,0;3.3922,-11.7474,0;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;10.8883,-5.5765,0;11.2935,-4.6622,0;9.974,-5.1712,0;10.3793,-4.257,0;9.0598,-4.766,0;9.465,-3.8518,0;4.3313,-10.4754,0;8.1035,-5.6898,0;

Duplicates CHEMBL5185088

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185088.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185088.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185088.sdf

Formula	C₂₉H₃₇N₅O₄S₂
MW	583.76
InChIKey	ZQCJVWMIJVNZDT-NSJMMFDCNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	77
Number_Heavy_Atoms	40
Number_Rings	4
Number_Bonds	80
Rotat_Bonds	13
Unbranched_Chain	5
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	7
logP	7.6675
PSA	152.69
MR	160.275
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-112.34525
PM7_Total_Energy_ev	-6527.64143
PM7_Electronic_Energy_ev	-73002.48128
PM7_Dipole_Debye	4.32673
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.066
PM7_LUMO_Energy_ev	-0.985
PM7_COSMO_Area_square_ang	501.64
PM7_COSMO_Volue_cubic_ang	713.18
PM7_Electron_Affinity_ev	0.985
PM7_Ionization_Energy_ev	9.066
PM7_Energy_Gap_ev	8.081
PM7_Global_Hardness_ev	4.0405
PM7_Global_Softness_ev	0.24749412201460216
PM7_Chemical_Potential_ev	-5.0255
PM7_Electronigativity_ev	5.0255
PM7_Back_Donation_Energy_ev	-1.010125
PM7_Electrophilicity_ev	3.1253124922658087
OPENEYE_Name	butyl ~{N}-[4-[4-[(2-ethyl-5,7-dimethyl-imidazo[4,5-b]pyridin-3-yl)methyl]phenyl]-2-isobutyl-thiazol-5-yl]sulfonylcarbamate
SMILES	c1cc(ccc1c2c(sc(n2)CC(C)C)S(=O)(=O)NC(=O)OCCCC)Cn3c4c(c(cc(n4)C)C)nc3CC
Canonical_SMILES	CCCCOC(=O)NS(=O)(=O)c1sc(nc1c1ccc(cc1)Cn1c(CC)nc2c1nc(C)cc2C)CC(C)C
InChI	1/C29H37N5O4S2/c1-7-9-14-38-29(35)33-40(36,37)28-26(32-24(39-28)15-18(3)4)22-12-10-21(11-13-22)17-34-23(8-2)31-25-19(5)16-20(6)30-27(25)34/h10-13,16,18H,7-9,14-15,17H2,1-6H3,(H,33,35)/f/h33H
InChI_3D	1S/C29H37N5O4S2/c1-7-9-14-38-29(35)33-40(36,37)28-26(32-24(39-28)15-18(3)4)22-12-10-21(11-13-22)17-34-23(8-2)31-25-19(5)16-20(6)30-27(25)34/h10-13,16,18H,7-9,14-15,17H2,1-6H3,(H,33,35)
AuxInfo	1/1/N:20,19,21,22,17,18,26,24,27,3,4,1,2,28,25,5,23,29,8,11,7,6,14,15,9,10,12,13,16,32,30,31,34,33,35,36,37,38,39,40/E:(3,4)(10,11)(12,13)(36,37)/F:m/E:m/CRV:40.6/rA:77nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOSSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;s1d2;s3d4;d5;s8;s6;s5;d9;d10;;;;s8;s11;;;;;s7;s14s19;s15;s20;s26;s27;s21s22s25;s9d14;s10d15;d11s12;s12s14s23;s16;d16;;;s16s28;s13s15;s13s34d36d37;s1;s2;s3;s4;s5;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s34;/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;7.5402,-4.4928,0;.868,1.5079,0;-.8653,-1.507,0;5.2858,-.5035,0;12.0051,-5.5246,0;2.9048,-10.0118,0;3.5468,-11.2719,0;3.0028,-2.2695,0;4.2858,-.5035,0;4.1649,-9.3698,0;11.0909,-5.1193,0;10.1767,-4.7141,0;9.2624,-4.3089,0;3.8558,-10.3209,0;2.6938,.311,0;3.886,-7.6079,0;.868,-1.5037,0;2.6938,-1.3184,0;7.6464,-5.4872,0;6.626,-4.0876,0;6.2492,-5.2683,0;7.4274,-6.8843,0;8.3482,-3.9037,0;5.429,-8.1075,0;6.8383,-6.0763,0;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;12.2077,-5.0675,0;11.8025,-5.9817,0;12.4622,-5.7272,0;3.0593,-9.5363,0;2.7503,-10.4873,0;2.4293,-9.8573,0;3.0712,-11.1174,0;4.0223,-11.4264,0;3.3922,-11.7474,0;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;10.8883,-5.5765,0;11.2935,-4.6622,0;9.974,-5.1712,0;10.3793,-4.257,0;9.0598,-4.766,0;9.465,-3.8518,0;4.3313,-10.4754,0;8.1035,-5.6898,0;
Duplicates	CHEMBL5185088
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185088.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185088.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185088.sdf