CompChem-Database: compound details

CompChem-Database: details for selected entry

DB08521 (8129)

Formula C₂₁H₁₆FN₃OS

MW 377.44

InChIKey CDMGBJANTYXAIV-LNNLXFCONA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 43

Number_Heavy_Atoms 27

Number_Rings 4

Number_Bonds 46

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 3.08

logP 5.5479

PSA 77.85

MR 105.056

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 41.84068

PM7_Total_Energy_ev -4289.90132

PM7_Electronic_Energy_ev -31666.93781

PM7_Dipole_Debye 6.55492

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.832

PM7_LUMO_Energy_ev -1.033

PM7_COSMO_Area_square_ang 381.46

PM7_COSMO_Volue_cubic_ang 431.96

PM7_Electron_Affinity_ev 1.033

PM7_Ionization_Energy_ev 8.832

PM7_Energy_Gap_ev 7.799

PM7_Global_Hardness_ev 3.8995

PM7_Global_Softness_ev 0.25644313373509425

PM7_Chemical_Potential_ev -4.9325

PM7_Electronigativity_ev 4.9325

PM7_Back_Donation_Energy_ev -0.974875

PM7_Electrophilicity_ev 3.119573823567124

OPENEYE_Name 4-[4-(4-fluorophenyl)-2-[4-[(~{R})-methylsulfinyl]phenyl]-1~{H}-imidazol-5-yl]pyridine

SMILES c1cc(ccc1c2c([nH]c(n2)c3ccc(cc3)S(=O)C)c4ccncc4)F

Canonical_SMILES Fc1ccc(cc1)c1nc([nH]c1c1ccncc1)c1ccc(cc1)[S@](=O)C

InChI 1/C21H16FN3OS/c1-27(26)18-8-4-16(5-9-18)21-24-19(14-2-6-17(22)7-3-14)20(25-21)15-10-12-23-13-11-15/h2-13H,1H3,(H,24,25)/f/h25H

InChI_3D 1S/C21H16FN3OS/c1-27(26)18-8-4-16(5-9-18)21-24-19(14-2-6-17(22)7-3-14)20(25-21)15-10-12-23-13-11-15/h2-13H,1H3,(H,24,25)/t27-/m1/s1

AuxInfo 1/1/N:21,1,2,3,4,5,6,7,8,9,10,11,12,13,15,14,16,17,18,19,20,26,22,23,24,25,27/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)/F:m/E:m/rA:43cCCCCCCCCCCCCCCCCCCCCCNNNOFSHHHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;;;d9;s10;s1d2;s3d4;s9d10;s5d6;s7d8;s13;s15d18;s14;;s11d12;s18d20;s19s20;;s16;s17s21d25;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s21;s21;s21;s24;/rC:-3.2166,-1.7117,0;-2.6776,-.0626,0;2.0807,-3.2448,0;.6753,-4.2622,0;-4.1721,-1.3995,0;-3.6331,.2497,0;2.6702,-4.0591,0;1.2648,-5.0765,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-2.4742,-1.0417,0;1.0863,-3.3505,0;;-4.3852,-.4172,0;2.2652,-4.979,0;-.8108,-1.5853,0;0,-1,0;.4999,-2.5405,0;3.8463,-5.6862,0;0,2.0104,0;-.5017,-2.5378,0;.811,-1.5855,0;2.4433,-6.7019,0;-5.3357,-.1065,0;2.8516,-5.789,0;-3.1128,-2.2008,0;-2.305,.2708,0;2.2842,-2.7881,0;.1779,-4.3129,0;-4.5432,-1.7345,0;-3.7348,.7392,0;3.1674,-4.0062,0;1.0593,-5.5323,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;3.7949,-5.1889,0;4.3436,-5.6348,0;3.8977,-6.1836,0;1.2864,-1.4304,0;

Duplicates DB08521

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08521.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08521.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08521.sdf

Formula	C₂₁H₁₆FN₃OS
MW	377.44
InChIKey	CDMGBJANTYXAIV-LNNLXFCONA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	43
Number_Heavy_Atoms	27
Number_Rings	4
Number_Bonds	46
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	3.08
logP	5.5479
PSA	77.85
MR	105.056
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	41.84068
PM7_Total_Energy_ev	-4289.90132
PM7_Electronic_Energy_ev	-31666.93781
PM7_Dipole_Debye	6.55492
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.832
PM7_LUMO_Energy_ev	-1.033
PM7_COSMO_Area_square_ang	381.46
PM7_COSMO_Volue_cubic_ang	431.96
PM7_Electron_Affinity_ev	1.033
PM7_Ionization_Energy_ev	8.832
PM7_Energy_Gap_ev	7.799
PM7_Global_Hardness_ev	3.8995
PM7_Global_Softness_ev	0.25644313373509425
PM7_Chemical_Potential_ev	-4.9325
PM7_Electronigativity_ev	4.9325
PM7_Back_Donation_Energy_ev	-0.974875
PM7_Electrophilicity_ev	3.119573823567124
OPENEYE_Name	4-[4-(4-fluorophenyl)-2-[4-[(~{R})-methylsulfinyl]phenyl]-1~{H}-imidazol-5-yl]pyridine
SMILES	c1cc(ccc1c2c([nH]c(n2)c3ccc(cc3)S(=O)C)c4ccncc4)F
Canonical_SMILES	Fc1ccc(cc1)c1nc([nH]c1c1ccncc1)c1ccc(cc1)[S@](=O)C
InChI	1/C21H16FN3OS/c1-27(26)18-8-4-16(5-9-18)21-24-19(14-2-6-17(22)7-3-14)20(25-21)15-10-12-23-13-11-15/h2-13H,1H3,(H,24,25)/f/h25H
InChI_3D	1S/C21H16FN3OS/c1-27(26)18-8-4-16(5-9-18)21-24-19(14-2-6-17(22)7-3-14)20(25-21)15-10-12-23-13-11-15/h2-13H,1H3,(H,24,25)/t27-/m1/s1
AuxInfo	1/1/N:21,1,2,3,4,5,6,7,8,9,10,11,12,13,15,14,16,17,18,19,20,26,22,23,24,25,27/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)/F:m/E:m/rA:43cCCCCCCCCCCCCCCCCCCCCCNNNOFSHHHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;;;d9;s10;s1d2;s3d4;s9d10;s5d6;s7d8;s13;s15d18;s14;;s11d12;s18d20;s19s20;;s16;s17s21d25;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s21;s21;s21;s24;/rC:-3.2166,-1.7117,0;-2.6776,-.0626,0;2.0807,-3.2448,0;.6753,-4.2622,0;-4.1721,-1.3995,0;-3.6331,.2497,0;2.6702,-4.0591,0;1.2648,-5.0765,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-2.4742,-1.0417,0;1.0863,-3.3505,0;;-4.3852,-.4172,0;2.2652,-4.979,0;-.8108,-1.5853,0;0,-1,0;.4999,-2.5405,0;3.8463,-5.6862,0;0,2.0104,0;-.5017,-2.5378,0;.811,-1.5855,0;2.4433,-6.7019,0;-5.3357,-.1065,0;2.8516,-5.789,0;-3.1128,-2.2008,0;-2.305,.2708,0;2.2842,-2.7881,0;.1779,-4.3129,0;-4.5432,-1.7345,0;-3.7348,.7392,0;3.1674,-4.0062,0;1.0593,-5.5323,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;3.7949,-5.1889,0;4.3436,-5.6348,0;3.8977,-6.1836,0;1.2864,-1.4304,0;
Duplicates	DB08521
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08521.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08521.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08521.sdf