CompChem-Database: compound details

CompChem-Database: details for selected entry

DB08383 (7979)

Formula C₂₁H₁₈N₂O₂S

MW 362.45

InChIKey XBMULXNXJLWLLD-QWOVJGMINA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 44

Number_Heavy_Atoms 26

Number_Rings 4

Number_Bonds 47

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 4.89

logP 5.4894

PSA 75.38

MR 105.757

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 34.56834

PM7_Total_Energy_ev -3960.30154

PM7_Electronic_Energy_ev -30482.05758

PM7_Dipole_Debye 4.45621

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.239

PM7_LUMO_Energy_ev -0.732

PM7_COSMO_Area_square_ang 380.19

PM7_COSMO_Volue_cubic_ang 426.27

PM7_Electron_Affinity_ev 0.732

PM7_Ionization_Energy_ev 8.239

PM7_Energy_Gap_ev 7.507

PM7_Global_Hardness_ev 3.7535

PM7_Global_Softness_ev 0.2664180098574664

PM7_Chemical_Potential_ev -4.4855

PM7_Electronigativity_ev 4.4855

PM7_Back_Donation_Energy_ev -0.938375

PM7_Electrophilicity_ev 2.6801265818569333

OPENEYE_Name 4,5-bis(4-methoxyphenyl)-2-(2-thienyl)-1~{H}-imidazole

SMILES c1cc(sc1)c2nc(c([nH]2)c3ccc(cc3)OC)c4ccc(cc4)OC

Canonical_SMILES COc1ccc(cc1)c1[nH]c(nc1c1ccc(cc1)OC)c1cccs1

InChI 1/C21H18N2O2S/c1-24-16-9-5-14(6-10-16)19-20(15-7-11-17(25-2)12-8-15)23-21(22-19)18-4-3-13-26-18/h3-13H,1-2H3,(H,22,23)/f/h22H

InChI_3D 1S/C21H18N2O2S/c1-24-16-9-5-14(6-10-16)19-20(15-7-11-17(25-2)12-8-15)23-21(22-19)18-4-3-13-26-18/h3-13H,1-2H3,(H,22,23)

AuxInfo 1/1/N:20,21,1,10,2,3,4,5,6,7,8,9,11,12,13,14,15,18,16,17,19,22,23,24,25,26/E:(1,2)(5,6,7,8)(9,10,11,12)(14,15)(16,17)(19,20)(22,23)(24,25)/F:21,20,1,10,4,5,2,3,8,9,6,7,11,13,12,15,14,18,17,16,19,23,22,25,24,26/E:(5,6)(7,8)(9,10)(11,12)/rA:44nCCCCCCCCCCCCCCCCCCCCCNNOOSHHHHHHHHHHHHHHHHHH/rB:;;;;d2;s3;d4;s5;s1;d1;s2d3;s4d5;s6d7;s8d9;s12;s13d16;d10;s18;;;s16d19;s17s19;s14s20;s15s21;s11s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s20;s20;s20;s21;s21;s21;s23;/rC:3.5778,2.2116,0;-2.0246,-1.3057,0;-.6223,-2.3273,0;-1.9986,.589,0;-1.4631,2.2392,0;-2.6165,-2.1181,0;-1.2142,-3.1398,0;-2.9548,.8992,0;-2.4193,2.5495,0;2.5763,2.2115,0;3.8844,1.2598,0;-1.0305,-1.4144,0;-1.2577,1.2606,0;-2.2143,-3.0393,0;-3.1699,1.8811,0;;-.3065,.9519,0;2.2646,1.2597,0;1.3131,.9519,0;-3.7976,-3.7417,0;-4.864,1.5203,0;1.0014,0,0;.5007,1.5426,0;-2.8032,-3.8475,0;-4.1211,2.1897,0;3.0771,.6689,0;3.8722,2.6157,0;-2.2267,-.8483,0;-.125,-2.3795,0;-1.8938,.1001,0;-1.0912,2.5734,0;-3.1136,-2.0637,0;-1.0101,-3.5962,0;-3.3252,.5634,0;-2.522,3.0388,0;2.2829,2.6163,0;4.36,1.1055,0;-3.8505,-4.2389,0;-3.7447,-3.2445,0;-4.2948,-3.6888,0;-5.1987,1.8917,0;-4.5293,1.1489,0;-5.2354,1.1856,0;.4999,2.0426,0;

Duplicates DB08383

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08383.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08383.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08383.sdf

Formula	C₂₁H₁₈N₂O₂S
MW	362.45
InChIKey	XBMULXNXJLWLLD-QWOVJGMINA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	44
Number_Heavy_Atoms	26
Number_Rings	4
Number_Bonds	47
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	4.89
logP	5.4894
PSA	75.38
MR	105.757
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	34.56834
PM7_Total_Energy_ev	-3960.30154
PM7_Electronic_Energy_ev	-30482.05758
PM7_Dipole_Debye	4.45621
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.239
PM7_LUMO_Energy_ev	-0.732
PM7_COSMO_Area_square_ang	380.19
PM7_COSMO_Volue_cubic_ang	426.27
PM7_Electron_Affinity_ev	0.732
PM7_Ionization_Energy_ev	8.239
PM7_Energy_Gap_ev	7.507
PM7_Global_Hardness_ev	3.7535
PM7_Global_Softness_ev	0.2664180098574664
PM7_Chemical_Potential_ev	-4.4855
PM7_Electronigativity_ev	4.4855
PM7_Back_Donation_Energy_ev	-0.938375
PM7_Electrophilicity_ev	2.6801265818569333
OPENEYE_Name	4,5-bis(4-methoxyphenyl)-2-(2-thienyl)-1~{H}-imidazole
SMILES	c1cc(sc1)c2nc(c([nH]2)c3ccc(cc3)OC)c4ccc(cc4)OC
Canonical_SMILES	COc1ccc(cc1)c1[nH]c(nc1c1ccc(cc1)OC)c1cccs1
InChI	1/C21H18N2O2S/c1-24-16-9-5-14(6-10-16)19-20(15-7-11-17(25-2)12-8-15)23-21(22-19)18-4-3-13-26-18/h3-13H,1-2H3,(H,22,23)/f/h22H
InChI_3D	1S/C21H18N2O2S/c1-24-16-9-5-14(6-10-16)19-20(15-7-11-17(25-2)12-8-15)23-21(22-19)18-4-3-13-26-18/h3-13H,1-2H3,(H,22,23)
AuxInfo	1/1/N:20,21,1,10,2,3,4,5,6,7,8,9,11,12,13,14,15,18,16,17,19,22,23,24,25,26/E:(1,2)(5,6,7,8)(9,10,11,12)(14,15)(16,17)(19,20)(22,23)(24,25)/F:21,20,1,10,4,5,2,3,8,9,6,7,11,13,12,15,14,18,17,16,19,23,22,25,24,26/E:(5,6)(7,8)(9,10)(11,12)/rA:44nCCCCCCCCCCCCCCCCCCCCCNNOOSHHHHHHHHHHHHHHHHHH/rB:;;;;d2;s3;d4;s5;s1;d1;s2d3;s4d5;s6d7;s8d9;s12;s13d16;d10;s18;;;s16d19;s17s19;s14s20;s15s21;s11s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s20;s20;s20;s21;s21;s21;s23;/rC:3.5778,2.2116,0;-2.0246,-1.3057,0;-.6223,-2.3273,0;-1.9986,.589,0;-1.4631,2.2392,0;-2.6165,-2.1181,0;-1.2142,-3.1398,0;-2.9548,.8992,0;-2.4193,2.5495,0;2.5763,2.2115,0;3.8844,1.2598,0;-1.0305,-1.4144,0;-1.2577,1.2606,0;-2.2143,-3.0393,0;-3.1699,1.8811,0;;-.3065,.9519,0;2.2646,1.2597,0;1.3131,.9519,0;-3.7976,-3.7417,0;-4.864,1.5203,0;1.0014,0,0;.5007,1.5426,0;-2.8032,-3.8475,0;-4.1211,2.1897,0;3.0771,.6689,0;3.8722,2.6157,0;-2.2267,-.8483,0;-.125,-2.3795,0;-1.8938,.1001,0;-1.0912,2.5734,0;-3.1136,-2.0637,0;-1.0101,-3.5962,0;-3.3252,.5634,0;-2.522,3.0388,0;2.2829,2.6163,0;4.36,1.1055,0;-3.8505,-4.2389,0;-3.7447,-3.2445,0;-4.2948,-3.6888,0;-5.1987,1.8917,0;-4.5293,1.1489,0;-5.2354,1.1856,0;.4999,2.0426,0;
Duplicates	DB08383
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08383.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08383.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08383.sdf