CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5187242 (2529138)

Formula C₂₇H₂₉N₃O₄S

MW 491.6

InChIKey DFWNCXGMJWPZJF-XYULLFFJNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 64

Number_Heavy_Atoms 35

Number_Rings 4

Number_Bonds 67

Rotat_Bonds 12

Unbranched_Chain 6

Chiral_Centers 0

ONatoms 7

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 1

XLogP3 0

XLogP 6.76

logP 7.1589

PSA 113.71

MR 139.674

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -58.6844

PM7_Total_Energy_ev -5622.94015

PM7_Electronic_Energy_ev -50819.01591

PM7_Dipole_Debye 3.17178

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.517

PM7_LUMO_Energy_ev -0.892

PM7_COSMO_Area_square_ang 508.53

PM7_COSMO_Volue_cubic_ang 586.56

PM7_Electron_Affinity_ev 0.892

PM7_Ionization_Energy_ev 8.517

PM7_Energy_Gap_ev 7.625

PM7_Global_Hardness_ev 3.8125

PM7_Global_Softness_ev 0.26229508196721313

PM7_Chemical_Potential_ev -4.7045

PM7_Electronigativity_ev 4.7045

PM7_Back_Donation_Energy_ev -0.953125

PM7_Electrophilicity_ev 2.9025993770491803

OPENEYE_Name [2,6-dimethoxy-4-[4-phenyl-5-(2-thienyl)-1~{H}-imidazol-2-yl]phenyl] ~{N}-pentylcarbamate

SMILES c1ccc(cc1)c2c([nH]c(n2)c3cc(c(c(c3)OC)OC(=O)NCCCCC)OC)c4cccs4

Canonical_SMILES CCCCCNC(=O)Oc1c(OC)cc(cc1OC)c1[nH]c(c(n1)c1ccccc1)c1cccs1

InChI 1/C27H29N3O4S/c1-4-5-9-14-28-27(31)34-25-20(32-2)16-19(17-21(25)33-3)26-29-23(18-11-7-6-8-12-18)24(30-26)22-13-10-15-35-22/h6-8,10-13,15-17H,4-5,9,14H2,1-3H3,(H,28,31)(H,29,30)/f/h28,30H

InChI_3D 1S/C27H29N3O4S/c1-4-5-9-14-28-27(31)34-25-20(32-2)16-19(17-21(25)33-3)26-29-23(18-11-7-6-8-12-18)24(30-26)22-13-10-15-35-22/h6-8,10-13,15-17H,4-5,9,14H2,1-3H3,(H,28,31)(H,29,30)

AuxInfo 1/1/N:21,22,23,24,25,1,2,3,26,4,5,6,7,27,10,8,9,11,12,13,14,18,16,17,15,19,20,30,28,29,31,33,34,32,35/E:(2,3)(7,8)(11,12)(16,17)(20,21)(32,33)/F:m/E:m/rA:64nCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;s4;;;d4;d5s6;d8s9;s8;d9;d13s14;s11;d16;d7s17;s12;;;;;s21;s24;s25;s26;s16d19;s17s19;s20s27;d20;s15s20;s13s22;s14s23;s10s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s29;s30;/rC:-2.2143,-3.0393,0;-2.6225,-2.1264,0;-1.2202,-3.148,0;-2.57,2.2137,0;-2.0306,-1.3139,0;-.6283,-2.3356,0;-1.5685,2.2127,0;2.4709,2.2382,0;3.0049,.5874,0;-2.8775,1.2622,0;-1.0305,-1.4144,0;2.2646,1.2597,0;3.4274,2.5475,0;3.9613,.8967,0;4.1774,1.8784,0;;-.3065,.9519,0;-1.2577,1.2606,0;1.3131,.9519,0;5.3381,3.164,0;7.3356,8.3611,0;2.8895,4.1939,0;5.654,.5294,0;7.1264,7.3832,0;6.9172,6.4054,0;6.708,5.4275,0;6.4987,4.4496,0;1.0014,0,0;.5007,1.5426,0;6.2895,3.4717,0;4.5958,3.8341,0;5.1289,2.1861,0;3.6337,3.526,0;4.7016,.2244,0;-2.0708,.6706,0;-2.5088,-3.4434,0;-3.1198,-2.0742,0;-1.0181,-3.6054,0;-2.864,2.6181,0;-2.2347,-.8575,0;-.1313,-2.39,0;-1.2747,2.6172,0;2.0993,2.5727,0;2.8996,.0986,0;-3.3532,1.1084,0;6.8466,8.4657,0;7.8245,8.2565,0;7.4402,8.85,0;2.5555,3.8218,0;3.2234,4.566,0;2.5173,4.5279,0;5.5015,1.0055,0;5.8064,.0532,0;6.1301,.6818,0;7.6153,7.2786,0;6.6374,7.4878,0;7.4061,6.3008,0;6.4282,6.51,0;7.1969,5.3229,0;6.219,5.5321,0;6.9877,4.345,0;6.0098,4.5542,0;.4999,2.0426,0;6.6607,3.1367,0;

Duplicates CHEMBL5187242

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187242.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187242.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187242.sdf

Formula	C₂₇H₂₉N₃O₄S
MW	491.6
InChIKey	DFWNCXGMJWPZJF-XYULLFFJNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	64
Number_Heavy_Atoms	35
Number_Rings	4
Number_Bonds	67
Rotat_Bonds	12
Unbranched_Chain	6
Chiral_Centers	0
ONatoms	7
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	1
XLogP3	0
XLogP	6.76
logP	7.1589
PSA	113.71
MR	139.674
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-58.6844
PM7_Total_Energy_ev	-5622.94015
PM7_Electronic_Energy_ev	-50819.01591
PM7_Dipole_Debye	3.17178
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.517
PM7_LUMO_Energy_ev	-0.892
PM7_COSMO_Area_square_ang	508.53
PM7_COSMO_Volue_cubic_ang	586.56
PM7_Electron_Affinity_ev	0.892
PM7_Ionization_Energy_ev	8.517
PM7_Energy_Gap_ev	7.625
PM7_Global_Hardness_ev	3.8125
PM7_Global_Softness_ev	0.26229508196721313
PM7_Chemical_Potential_ev	-4.7045
PM7_Electronigativity_ev	4.7045
PM7_Back_Donation_Energy_ev	-0.953125
PM7_Electrophilicity_ev	2.9025993770491803
OPENEYE_Name	[2,6-dimethoxy-4-[4-phenyl-5-(2-thienyl)-1~{H}-imidazol-2-yl]phenyl] ~{N}-pentylcarbamate
SMILES	c1ccc(cc1)c2c([nH]c(n2)c3cc(c(c(c3)OC)OC(=O)NCCCCC)OC)c4cccs4
Canonical_SMILES	CCCCCNC(=O)Oc1c(OC)cc(cc1OC)c1[nH]c(c(n1)c1ccccc1)c1cccs1
InChI	1/C27H29N3O4S/c1-4-5-9-14-28-27(31)34-25-20(32-2)16-19(17-21(25)33-3)26-29-23(18-11-7-6-8-12-18)24(30-26)22-13-10-15-35-22/h6-8,10-13,15-17H,4-5,9,14H2,1-3H3,(H,28,31)(H,29,30)/f/h28,30H
InChI_3D	1S/C27H29N3O4S/c1-4-5-9-14-28-27(31)34-25-20(32-2)16-19(17-21(25)33-3)26-29-23(18-11-7-6-8-12-18)24(30-26)22-13-10-15-35-22/h6-8,10-13,15-17H,4-5,9,14H2,1-3H3,(H,28,31)(H,29,30)
AuxInfo	1/1/N:21,22,23,24,25,1,2,3,26,4,5,6,7,27,10,8,9,11,12,13,14,18,16,17,15,19,20,30,28,29,31,33,34,32,35/E:(2,3)(7,8)(11,12)(16,17)(20,21)(32,33)/F:m/E:m/rA:64nCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;s4;;;d4;d5s6;d8s9;s8;d9;d13s14;s11;d16;d7s17;s12;;;;;s21;s24;s25;s26;s16d19;s17s19;s20s27;d20;s15s20;s13s22;s14s23;s10s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s29;s30;/rC:-2.2143,-3.0393,0;-2.6225,-2.1264,0;-1.2202,-3.148,0;-2.57,2.2137,0;-2.0306,-1.3139,0;-.6283,-2.3356,0;-1.5685,2.2127,0;2.4709,2.2382,0;3.0049,.5874,0;-2.8775,1.2622,0;-1.0305,-1.4144,0;2.2646,1.2597,0;3.4274,2.5475,0;3.9613,.8967,0;4.1774,1.8784,0;;-.3065,.9519,0;-1.2577,1.2606,0;1.3131,.9519,0;5.3381,3.164,0;7.3356,8.3611,0;2.8895,4.1939,0;5.654,.5294,0;7.1264,7.3832,0;6.9172,6.4054,0;6.708,5.4275,0;6.4987,4.4496,0;1.0014,0,0;.5007,1.5426,0;6.2895,3.4717,0;4.5958,3.8341,0;5.1289,2.1861,0;3.6337,3.526,0;4.7016,.2244,0;-2.0708,.6706,0;-2.5088,-3.4434,0;-3.1198,-2.0742,0;-1.0181,-3.6054,0;-2.864,2.6181,0;-2.2347,-.8575,0;-.1313,-2.39,0;-1.2747,2.6172,0;2.0993,2.5727,0;2.8996,.0986,0;-3.3532,1.1084,0;6.8466,8.4657,0;7.8245,8.2565,0;7.4402,8.85,0;2.5555,3.8218,0;3.2234,4.566,0;2.5173,4.5279,0;5.5015,1.0055,0;5.8064,.0532,0;6.1301,.6818,0;7.6153,7.2786,0;6.6374,7.4878,0;7.4061,6.3008,0;6.4282,6.51,0;7.1969,5.3229,0;6.219,5.5321,0;6.9877,4.345,0;6.0098,4.5542,0;.4999,2.0426,0;6.6607,3.1367,0;
Duplicates	CHEMBL5187242
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187242.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187242.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187242.sdf