CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL105199 (5392)

Formula C₂₉H₃₄N₄O₄S

MW 534.67

InChIKey ZKSOOQROPCOLRQ-OKPOJWAQNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 72

Number_Heavy_Atoms 38

Number_Rings 4

Number_Bonds 75

Rotat_Bonds 11

Unbranched_Chain 5

Chiral_Centers 0

ONatoms 8

HB_Donor 1

HB_Acceptor 5

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 8

Lipinski_Violations 2

XLogP3 0

XLogP 6.22

logP 7.3209

PSA 111.56

MR 150.182

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -107.38269

PM7_Total_Energy_ev -6124.06051

PM7_Electronic_Energy_ev -64674.52254

PM7_Dipole_Debye 7.93873

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.993

PM7_LUMO_Energy_ev -0.614

PM7_COSMO_Area_square_ang 479.07

PM7_COSMO_Volue_cubic_ang 655.63

PM7_Electron_Affinity_ev 0.614

PM7_Ionization_Energy_ev 8.993

PM7_Energy_Gap_ev 8.379

PM7_Global_Hardness_ev 4.1895

PM7_Global_Softness_ev 0.23869196801527628

PM7_Chemical_Potential_ev -4.8035

PM7_Electronigativity_ev 4.8035

PM7_Back_Donation_Energy_ev -1.047375

PM7_Electrophilicity_ev 2.7537429585869435

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

SMILES c1cc(ccc1c2cc(ccc2S(=O)(=O)NC(=O)OCCCC)C)Cn3c4c(c(cc(n4)C)C)nc3CC

Canonical_SMILES CCCCOC(=O)NS(=O)(=O)c1ccc(cc1c1ccc(cc1)Cn1c(CC)nc2c1nc(C)cc2C)C

InChI 1/C29H34N4O4S/c1-6-8-15-37-29(34)32-38(35,36)25-14-9-19(3)16-24(25)23-12-10-22(11-13-23)18-33-26(7-2)31-27-20(4)17-21(5)30-28(27)33/h9-14,16-17H,6-8,15,18H2,1-5H3,(H,32,34)/f/h32H

InChI_3D 1S/C29H34N4O4S/c1-6-8-15-37-29(34)32-38(35,36)25-14-9-19(3)16-24(25)23-12-10-22(11-13-23)18-33-26(7-2)31-27-20(4)17-21(5)30-28(27)33/h9-14,16-17H,6-8,15,18H2,1-5H3,(H,32,34)

AuxInfo 1/1/N:24,23,20,21,22,27,26,28,5,3,4,1,2,6,29,7,8,25,12,13,16,11,9,10,15,18,14,17,19,31,30,33,32,34,35,36,37,38/E:(10,11)(12,13)(35,36)/F:m/E:m/CRV:38.6/rA:72nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;d5;;;s1d2;s7s9;s3d4;s5d7;d8;s13;s6d10;s8;d14;;;s12;s13;s16;;;s11;s18s23;s24;s27;s28;s14d18;d16s17;s17s18s25;s19;d19;;;s19s29;s15s33d35d36;s1;s2;s3;s4;s5;s6;s7;s8;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s33;/rC:4.6042,-4.3914,0;2.9541,-4.9275,0;4.2937,-3.4354,0;2.6436,-3.9714,0;5.1016,-8.7012,0;4.1178,-8.4951,0;5.4574,-7.0031,0;;3.9329,-5.1326,0;4.4736,-6.797,0;3.3117,-3.2205,0;5.7665,-7.9542,0;.868,.5079,0;1.736,0,0;3.7988,-7.5419,0;0,-1.0058,0;1.736,-1.0071,0;3.2858,-.5036,0;1.1743,-7.8768,0;6.7452,-8.1592,0;.868,1.5079,0;-.8653,-1.507,0;5.2858,-.5035,0;-1.0515,-3.8711,0;3.0028,-2.2695,0;4.2858,-.5035,0;-.7398,-4.8213,0;-.428,-5.7715,0;-.1162,-6.7216,0;2.6938,.311,0;.868,-1.5037,0;2.6938,-1.3184,0;1.8413,-7.1318,0;1.4861,-8.827,0;3.0251,-6.3581,0;2.615,-8.3156,0;.1956,-7.6718,0;2.82,-7.3368,0;5.0932,-4.4961,0;2.6201,-5.2995,0;4.6293,-3.0648,0;2.1542,-3.8689,0;5.2582,-9.1761,0;3.7854,-8.8686,0;5.7915,-6.631,0;-.4337,.2487,0;6.6427,-8.6486,0;6.8477,-7.6699,0;7.2346,-8.2618,0;.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;-1.5266,-4.027,0;-.5765,-3.7153,0;-1.2074,-3.3961,0;3.4783,-2.115,0;2.5272,-2.424,0;4.2858,-1.0035,0;4.2858,-.0035,0;-.2647,-4.6654,0;-1.2148,-4.9772,0;.0471,-5.6156,0;-.9031,-5.9273,0;.3589,-6.5657,0;-.5913,-6.8775,0;1.6854,-6.6567,0;

Duplicates CHEMBL105199

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105199.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105199.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105199.sdf

Formula	C₂₉H₃₄N₄O₄S
MW	534.67
InChIKey	ZKSOOQROPCOLRQ-OKPOJWAQNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	72
Number_Heavy_Atoms	38
Number_Rings	4
Number_Bonds	75
Rotat_Bonds	11
Unbranched_Chain	5
Chiral_Centers	0
ONatoms	8
HB_Donor	1
HB_Acceptor	5
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	8
Lipinski_Violations	2
XLogP3	0
XLogP	6.22
logP	7.3209
PSA	111.56
MR	150.182
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-107.38269
PM7_Total_Energy_ev	-6124.06051
PM7_Electronic_Energy_ev	-64674.52254
PM7_Dipole_Debye	7.93873
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.993
PM7_LUMO_Energy_ev	-0.614
PM7_COSMO_Area_square_ang	479.07
PM7_COSMO_Volue_cubic_ang	655.63
PM7_Electron_Affinity_ev	0.614
PM7_Ionization_Energy_ev	8.993
PM7_Energy_Gap_ev	8.379
PM7_Global_Hardness_ev	4.1895
PM7_Global_Softness_ev	0.23869196801527628
PM7_Chemical_Potential_ev	-4.8035
PM7_Electronigativity_ev	4.8035
PM7_Back_Donation_Energy_ev	-1.047375
PM7_Electrophilicity_ev	2.7537429585869435
OPENEYE_Name	butyl ~{N}-[2-[4-[(2-ethyl-5,7-dimethyl-imidazo[4,5-b]pyridin-3-yl)methyl]phenyl]-4-methyl-phenyl]sulfonylcarbamate
SMILES	c1cc(ccc1c2cc(ccc2S(=O)(=O)NC(=O)OCCCC)C)Cn3c4c(c(cc(n4)C)C)nc3CC
Canonical_SMILES	CCCCOC(=O)NS(=O)(=O)c1ccc(cc1c1ccc(cc1)Cn1c(CC)nc2c1nc(C)cc2C)C
InChI	1/C29H34N4O4S/c1-6-8-15-37-29(34)32-38(35,36)25-14-9-19(3)16-24(25)23-12-10-22(11-13-23)18-33-26(7-2)31-27-20(4)17-21(5)30-28(27)33/h9-14,16-17H,6-8,15,18H2,1-5H3,(H,32,34)/f/h32H
InChI_3D	1S/C29H34N4O4S/c1-6-8-15-37-29(34)32-38(35,36)25-14-9-19(3)16-24(25)23-12-10-22(11-13-23)18-33-26(7-2)31-27-20(4)17-21(5)30-28(27)33/h9-14,16-17H,6-8,15,18H2,1-5H3,(H,32,34)
AuxInfo	1/1/N:24,23,20,21,22,27,26,28,5,3,4,1,2,6,29,7,8,25,12,13,16,11,9,10,15,18,14,17,19,31,30,33,32,34,35,36,37,38/E:(10,11)(12,13)(35,36)/F:m/E:m/CRV:38.6/rA:72nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;d5;;;s1d2;s7s9;s3d4;s5d7;d8;s13;s6d10;s8;d14;;;s12;s13;s16;;;s11;s18s23;s24;s27;s28;s14d18;d16s17;s17s18s25;s19;d19;;;s19s29;s15s33d35d36;s1;s2;s3;s4;s5;s6;s7;s8;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s33;/rC:4.6042,-4.3914,0;2.9541,-4.9275,0;4.2937,-3.4354,0;2.6436,-3.9714,0;5.1016,-8.7012,0;4.1178,-8.4951,0;5.4574,-7.0031,0;;3.9329,-5.1326,0;4.4736,-6.797,0;3.3117,-3.2205,0;5.7665,-7.9542,0;.868,.5079,0;1.736,0,0;3.7988,-7.5419,0;0,-1.0058,0;1.736,-1.0071,0;3.2858,-.5036,0;1.1743,-7.8768,0;6.7452,-8.1592,0;.868,1.5079,0;-.8653,-1.507,0;5.2858,-.5035,0;-1.0515,-3.8711,0;3.0028,-2.2695,0;4.2858,-.5035,0;-.7398,-4.8213,0;-.428,-5.7715,0;-.1162,-6.7216,0;2.6938,.311,0;.868,-1.5037,0;2.6938,-1.3184,0;1.8413,-7.1318,0;1.4861,-8.827,0;3.0251,-6.3581,0;2.615,-8.3156,0;.1956,-7.6718,0;2.82,-7.3368,0;5.0932,-4.4961,0;2.6201,-5.2995,0;4.6293,-3.0648,0;2.1542,-3.8689,0;5.2582,-9.1761,0;3.7854,-8.8686,0;5.7915,-6.631,0;-.4337,.2487,0;6.6427,-8.6486,0;6.8477,-7.6699,0;7.2346,-8.2618,0;.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;-1.5266,-4.027,0;-.5765,-3.7153,0;-1.2074,-3.3961,0;3.4783,-2.115,0;2.5272,-2.424,0;4.2858,-1.0035,0;4.2858,-.0035,0;-.2647,-4.6654,0;-1.2148,-4.9772,0;.0471,-5.6156,0;-.9031,-5.9273,0;.3589,-6.5657,0;-.5913,-6.8775,0;1.6854,-6.6567,0;
Duplicates	CHEMBL105199
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105199.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105199.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105199.sdf