CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5197806 (2540701)

Formula C₂₃H₂₀N₂O₄S

MW 420.48

InChIKey DZMGYHRXJLFBNL-LNNLXFCONA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 50

Number_Heavy_Atoms 30

Number_Rings 4

Number_Bonds 53

Rotat_Bonds 7

Unbranched_Chain 2

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 5.15

logP 5.4147

PSA 101.68

MR 117.256

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -40.96972

PM7_Total_Energy_ev -4823.34473

PM7_Electronic_Energy_ev -39556.18984

PM7_Dipole_Debye 2.46038

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.571

PM7_LUMO_Energy_ev -0.94

PM7_COSMO_Area_square_ang 425.28

PM7_COSMO_Volue_cubic_ang 485.19

PM7_Electron_Affinity_ev 0.94

PM7_Ionization_Energy_ev 8.571

PM7_Energy_Gap_ev 7.631

PM7_Global_Hardness_ev 3.8155

PM7_Global_Softness_ev 0.2620888481195125

PM7_Chemical_Potential_ev -4.7555

PM7_Electronigativity_ev 4.7555

PM7_Back_Donation_Energy_ev -0.953875

PM7_Electrophilicity_ev 2.9635408530992007

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

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

Canonical_SMILES COc1cc(cc(c1OC(=O)C)OC)c1[nH]c(c(n1)c1ccccc1)c1cccs1

InChI 1/C23H20N2O4S/c1-14(26)29-22-17(27-2)12-16(13-18(22)28-3)23-24-20(15-8-5-4-6-9-15)21(25-23)19-10-7-11-30-19/h4-13H,1-3H3,(H,24,25)/f/h25H

InChI_3D 1S/C23H20N2O4S/c1-14(26)29-22-17(27-2)12-16(13-18(22)28-3)23-24-20(15-8-5-4-6-9-15)21(25-23)19-10-7-11-30-19/h4-13H,1-3H3,(H,24,25)

AuxInfo 1/1/N:21,22,23,1,2,3,4,5,6,7,10,8,9,20,11,12,13,14,18,16,17,15,19,24,25,26,28,29,27,30/E:(2,3)(5,6)(8,9)(12,13)(17,18)(27,28)/F:m/E:m/rA:50nCCCCCCCCCCCCCCCCCCCCCCCNNOOOOSHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;s4;;;d4;d5s6;d8s9;s8;d9;d13s14;s11;d16;d7s17;s12;;s20;;;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;s25;/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;3.7185,.8182,0;3.1845,2.469,0;-2.8775,1.2622,0;-1.0305,-1.4144,0;2.9782,1.4905,0;4.6749,1.1275,0;4.141,2.7783,0;4.891,2.1092,0;;-.3065,.9519,0;-1.2577,1.2606,0;1.3131,.9519,0;6.5847,1.7468,0;7.5362,2.0546,0;5.2031,-.522,0;5.2978,4.0674,0;1.0014,0,0;.5007,1.5426,0;6.3755,.7689,0;5.8425,2.4169,0;5.4152,.4552,0;4.3473,3.7568,0;-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;3.6132,.3294,0;2.8129,2.8035,0;-3.3532,1.1084,0;7.6901,1.5788,0;7.3823,2.5303,0;8.0119,2.2084,0;4.7145,-.416,0;5.6917,-.6281,0;5.097,-1.0106,0;5.4531,3.5921,0;5.1426,4.5427,0;5.7731,4.2227,0;.4999,2.0426,0;

Duplicates CHEMBL5197806

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197806.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197806.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197806.sdf

Formula	C₂₃H₂₀N₂O₄S
MW	420.48
InChIKey	DZMGYHRXJLFBNL-LNNLXFCONA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	50
Number_Heavy_Atoms	30
Number_Rings	4
Number_Bonds	53
Rotat_Bonds	7
Unbranched_Chain	2
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	5.15
logP	5.4147
PSA	101.68
MR	117.256
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-40.96972
PM7_Total_Energy_ev	-4823.34473
PM7_Electronic_Energy_ev	-39556.18984
PM7_Dipole_Debye	2.46038
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.571
PM7_LUMO_Energy_ev	-0.94
PM7_COSMO_Area_square_ang	425.28
PM7_COSMO_Volue_cubic_ang	485.19
PM7_Electron_Affinity_ev	0.94
PM7_Ionization_Energy_ev	8.571
PM7_Energy_Gap_ev	7.631
PM7_Global_Hardness_ev	3.8155
PM7_Global_Softness_ev	0.2620888481195125
PM7_Chemical_Potential_ev	-4.7555
PM7_Electronigativity_ev	4.7555
PM7_Back_Donation_Energy_ev	-0.953875
PM7_Electrophilicity_ev	2.9635408530992007
OPENEYE_Name	[2,6-dimethoxy-4-[4-phenyl-5-(2-thienyl)-1~{H}-imidazol-2-yl]phenyl] acetate
SMILES	c1ccc(cc1)c2c([nH]c(n2)c3cc(c(c(c3)OC)OC(=O)C)OC)c4cccs4
Canonical_SMILES	COc1cc(cc(c1OC(=O)C)OC)c1[nH]c(c(n1)c1ccccc1)c1cccs1
InChI	1/C23H20N2O4S/c1-14(26)29-22-17(27-2)12-16(13-18(22)28-3)23-24-20(15-8-5-4-6-9-15)21(25-23)19-10-7-11-30-19/h4-13H,1-3H3,(H,24,25)/f/h25H
InChI_3D	1S/C23H20N2O4S/c1-14(26)29-22-17(27-2)12-16(13-18(22)28-3)23-24-20(15-8-5-4-6-9-15)21(25-23)19-10-7-11-30-19/h4-13H,1-3H3,(H,24,25)
AuxInfo	1/1/N:21,22,23,1,2,3,4,5,6,7,10,8,9,20,11,12,13,14,18,16,17,15,19,24,25,26,28,29,27,30/E:(2,3)(5,6)(8,9)(12,13)(17,18)(27,28)/F:m/E:m/rA:50nCCCCCCCCCCCCCCCCCCCCCCCNNOOOOSHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;s4;;;d4;d5s6;d8s9;s8;d9;d13s14;s11;d16;d7s17;s12;;s20;;;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;s25;/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;3.7185,.8182,0;3.1845,2.469,0;-2.8775,1.2622,0;-1.0305,-1.4144,0;2.9782,1.4905,0;4.6749,1.1275,0;4.141,2.7783,0;4.891,2.1092,0;;-.3065,.9519,0;-1.2577,1.2606,0;1.3131,.9519,0;6.5847,1.7468,0;7.5362,2.0546,0;5.2031,-.522,0;5.2978,4.0674,0;1.0014,0,0;.5007,1.5426,0;6.3755,.7689,0;5.8425,2.4169,0;5.4152,.4552,0;4.3473,3.7568,0;-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;3.6132,.3294,0;2.8129,2.8035,0;-3.3532,1.1084,0;7.6901,1.5788,0;7.3823,2.5303,0;8.0119,2.2084,0;4.7145,-.416,0;5.6917,-.6281,0;5.097,-1.0106,0;5.4531,3.5921,0;5.1426,4.5427,0;5.7731,4.2227,0;.4999,2.0426,0;
Duplicates	CHEMBL5197806
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197806.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197806.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197806.sdf