CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5195315 (2538015)

Formula C₂₇H₂₈N₂O₄S

MW 476.59

InChIKey KDCYJFCNJJFUDL-PKRZOPRNNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 62

Number_Heavy_Atoms 34

Number_Rings 4

Number_Bonds 65

Rotat_Bonds 11

Unbranched_Chain 5

Chiral_Centers 0

ONatoms 6

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 1

XLogP3 0

XLogP 6.99

logP 6.9751

PSA 101.68

MR 136.484

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -61.17011

PM7_Total_Energy_ev -5423.12577

PM7_Electronic_Energy_ev -48900.77057

PM7_Dipole_Debye 2.71618

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.561

PM7_LUMO_Energy_ev -0.931

PM7_COSMO_Area_square_ang 488.05

PM7_COSMO_Volue_cubic_ang 574.71

PM7_Electron_Affinity_ev 0.931

PM7_Ionization_Energy_ev 8.561

PM7_Energy_Gap_ev 7.63

PM7_Global_Hardness_ev 3.815

PM7_Global_Softness_ev 0.2621231979030144

PM7_Chemical_Potential_ev -4.746

PM7_Electronigativity_ev 4.746

PM7_Back_Donation_Energy_ev -0.95375

PM7_Electrophilicity_ev 2.9520990825688074

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

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

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

InChI 1/C27H28N2O4S/c1-4-5-7-14-23(30)33-26-20(31-2)16-19(17-21(26)32-3)27-28-24(18-11-8-6-9-12-18)25(29-27)22-13-10-15-34-22/h6,8-13,15-17H,4-5,7,14H2,1-3H3,(H,28,29)/f/h29H

InChI_3D 1S/C27H28N2O4S/c1-4-5-7-14-23(30)33-26-20(31-2)16-19(17-21(26)32-3)27-28-24(18-11-8-6-9-12-18)25(29-27)22-13-10-15-34-22/h6,8-13,15-17H,4-5,7,14H2,1-3H3,(H,28,29)

AuxInfo 1/1/N:21,22,23,25,27,1,26,2,3,4,5,6,7,24,10,8,9,11,12,13,14,18,20,16,17,15,19,28,29,30,32,33,31,34/E:(2,3)(8,9)(11,12)(16,17)(20,21)(31,32)/F:m/E:m/rA:62nCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;s4;;;d4;d5s6;d8s9;s8;d9;d13s14;s11;d16;d7s17;s12;;;;;s20;s21;s24;s25s26;s16d19;s17s19;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;/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;3.0049,.5874,0;2.4709,2.2382,0;-2.8775,1.2622,0;-1.0305,-1.4144,0;2.2646,1.2597,0;3.9613,.8967,0;3.4274,2.5475,0;4.1774,1.8784,0;;-.3065,.9519,0;-1.2577,1.2606,0;1.3131,.9519,0;5.8711,1.516,0;10.6284,3.0548,0;4.4895,-.7528,0;4.5842,3.8366,0;6.8226,1.8238,0;9.677,2.747,0;7.774,2.1315,0;8.7255,2.4393,0;1.0014,0,0;.5007,1.5426,0;5.6619,.5381,0;5.1289,2.1861,0;4.7016,.2244,0;3.6337,3.526,0;-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;2.8996,.0986,0;2.0993,2.5727,0;-3.3532,1.1084,0;10.7823,2.579,0;10.4746,3.5305,0;11.1042,3.2086,0;4.0009,-.6468,0;4.9781,-.8589,0;4.3834,-1.2415,0;4.7395,3.3613,0;4.429,4.3118,0;5.0595,3.9918,0;6.9765,1.348,0;6.6687,2.2995,0;9.5231,3.2228,0;9.8309,2.2713,0;7.9279,1.6558,0;7.6202,2.6072,0;8.5716,2.915,0;8.8794,1.9635,0;.4999,2.0426,0;

Duplicates CHEMBL5195315

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195315.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195315.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195315.sdf

Formula	C₂₇H₂₈N₂O₄S
MW	476.59
InChIKey	KDCYJFCNJJFUDL-PKRZOPRNNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	62
Number_Heavy_Atoms	34
Number_Rings	4
Number_Bonds	65
Rotat_Bonds	11
Unbranched_Chain	5
Chiral_Centers	0
ONatoms	6
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	1
XLogP3	0
XLogP	6.99
logP	6.9751
PSA	101.68
MR	136.484
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-61.17011
PM7_Total_Energy_ev	-5423.12577
PM7_Electronic_Energy_ev	-48900.77057
PM7_Dipole_Debye	2.71618
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.561
PM7_LUMO_Energy_ev	-0.931
PM7_COSMO_Area_square_ang	488.05
PM7_COSMO_Volue_cubic_ang	574.71
PM7_Electron_Affinity_ev	0.931
PM7_Ionization_Energy_ev	8.561
PM7_Energy_Gap_ev	7.63
PM7_Global_Hardness_ev	3.815
PM7_Global_Softness_ev	0.2621231979030144
PM7_Chemical_Potential_ev	-4.746
PM7_Electronigativity_ev	4.746
PM7_Back_Donation_Energy_ev	-0.95375
PM7_Electrophilicity_ev	2.9520990825688074
OPENEYE_Name	[2,6-dimethoxy-4-[4-phenyl-5-(2-thienyl)-1~{H}-imidazol-2-yl]phenyl] hexanoate
SMILES	c1ccc(cc1)c2c([nH]c(n2)c3cc(c(c(c3)OC)OC(=O)CCCCC)OC)c4cccs4
Canonical_SMILES	CCCCCC(=O)Oc1c(OC)cc(cc1OC)c1[nH]c(c(n1)c1ccccc1)c1cccs1
InChI	1/C27H28N2O4S/c1-4-5-7-14-23(30)33-26-20(31-2)16-19(17-21(26)32-3)27-28-24(18-11-8-6-9-12-18)25(29-27)22-13-10-15-34-22/h6,8-13,15-17H,4-5,7,14H2,1-3H3,(H,28,29)/f/h29H
InChI_3D	1S/C27H28N2O4S/c1-4-5-7-14-23(30)33-26-20(31-2)16-19(17-21(26)32-3)27-28-24(18-11-8-6-9-12-18)25(29-27)22-13-10-15-34-22/h6,8-13,15-17H,4-5,7,14H2,1-3H3,(H,28,29)
AuxInfo	1/1/N:21,22,23,25,27,1,26,2,3,4,5,6,7,24,10,8,9,11,12,13,14,18,20,16,17,15,19,28,29,30,32,33,31,34/E:(2,3)(8,9)(11,12)(16,17)(20,21)(31,32)/F:m/E:m/rA:62nCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;s4;;;d4;d5s6;d8s9;s8;d9;d13s14;s11;d16;d7s17;s12;;;;;s20;s21;s24;s25s26;s16d19;s17s19;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;/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;3.0049,.5874,0;2.4709,2.2382,0;-2.8775,1.2622,0;-1.0305,-1.4144,0;2.2646,1.2597,0;3.9613,.8967,0;3.4274,2.5475,0;4.1774,1.8784,0;;-.3065,.9519,0;-1.2577,1.2606,0;1.3131,.9519,0;5.8711,1.516,0;10.6284,3.0548,0;4.4895,-.7528,0;4.5842,3.8366,0;6.8226,1.8238,0;9.677,2.747,0;7.774,2.1315,0;8.7255,2.4393,0;1.0014,0,0;.5007,1.5426,0;5.6619,.5381,0;5.1289,2.1861,0;4.7016,.2244,0;3.6337,3.526,0;-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;2.8996,.0986,0;2.0993,2.5727,0;-3.3532,1.1084,0;10.7823,2.579,0;10.4746,3.5305,0;11.1042,3.2086,0;4.0009,-.6468,0;4.9781,-.8589,0;4.3834,-1.2415,0;4.7395,3.3613,0;4.429,4.3118,0;5.0595,3.9918,0;6.9765,1.348,0;6.6687,2.2995,0;9.5231,3.2228,0;9.8309,2.2713,0;7.9279,1.6558,0;7.6202,2.6072,0;8.5716,2.915,0;8.8794,1.9635,0;.4999,2.0426,0;
Duplicates	CHEMBL5195315
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195315.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195315.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195315.sdf