CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL109695_t1 (10436)

Formula C₂₃H₂₁FN₄OS

MW 420.51

InChIKey BMLURWVFPXQDFS-PJQSKVNONA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 51

Number_Heavy_Atoms 30

Number_Rings 4

Number_Bonds 54

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 1

XLogP3 0

XLogP 5.05

logP 5.6934

PSA 88.13

MR 119.218

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 32.70462

PM7_Total_Energy_ev -4789.61957

PM7_Electronic_Energy_ev -38647.37071

PM7_Dipole_Debye 3.86474

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.259

PM7_LUMO_Energy_ev -0.65

PM7_COSMO_Area_square_ang 431.63

PM7_COSMO_Volue_cubic_ang 490.89

PM7_Electron_Affinity_ev 0.65

PM7_Ionization_Energy_ev 8.259

PM7_Energy_Gap_ev 7.609

PM7_Global_Hardness_ev 3.8045

PM7_Global_Softness_ev 0.2628466289919832

PM7_Chemical_Potential_ev -4.4545

PM7_Electronigativity_ev 4.4545

PM7_Back_Donation_Energy_ev -0.951125

PM7_Electrophilicity_ev 2.6077763503745564

OPENEYE_Name 4-[5-(4-fluorophenyl)-2-methylsulfanyl-1~{H}-imidazol-4-yl]-~{N}-[(4-methoxyphenyl)methyl]pyridin-2-amine

SMILES c1cc(ccc1c2c(nc([nH]2)SC)c3ccnc(c3)NCc4ccc(cc4)OC)F

Canonical_SMILES CSc1nc(c([nH]1)c1ccc(cc1)F)c1ccnc(c1)NCc1ccc(cc1)OC

InChI 1/C23H21FN4OS/c1-29-19-9-3-15(4-10-19)14-26-20-13-17(11-12-25-20)22-21(27-23(28-22)30-2)16-5-7-18(24)8-6-16/h3-13H,14H2,1-2H3,(H,25,26)(H,27,28)/f/h26-27H

InChI_3D 1S/C23H21FN4OS/c1-29-19-9-3-15(4-10-19)14-26-20-13-17(11-12-25-20)22-21(27-23(28-22)30-2)16-5-7-18(24)8-6-16/h3-13H,14H2,1-2H3,(H,25,26)(H,27,28)

AuxInfo 1/1/N:21,22,3,4,1,2,7,8,5,6,9,11,10,23,14,12,13,16,15,19,17,18,20,29,24,27,25,26,28,30/E:(3,4)(5,6)(7,8)(9,10)/F:m/E:m/rA:51nCCCCCCCCCCCCCCCCCCCCCCCNNNNOFSHHHHHHHHHHHHHHHHHHHHH/rB:;;;d3;s4;d1;s2;;;d9;s1d2;s9d10;s3d4;s5d6;s7d8;s12;s13d17;s10;;;;s14;s11d19;s17s20;s18d20;s19s23;s15s21;s16;s20s22;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s21;s21;s21;s22;s22;s22;s23;s23;s25;s27;/rC:-2.6751,-.0661,0;-3.2141,-1.7153,0;2.6099,4.4951,0;.8749,4.5002,0;2.6128,5.5003,0;.8778,5.5054,0;-3.6305,.2461,0;-4.1695,-1.403,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;-2.4717,-1.0452,0;;1.7409,4.0001,0;1.7468,6.0105,0;-4.3826,-.4207,0;-.8083,-1.5889,0;0,-1,0;.8675,1.5027,0;.5008,-2.5426,0;.8852,7.5131,0;.6818,-4.2652,0;1.7379,3.0001,0;0,2.0104,0;-.5037,-2.5416,0;.8094,-1.5897,0;1.735,2.0001,0;1.7498,7.0105,0;-5.3331,-.1101,0;1.0885,-3.3516,0;-2.3025,.2673,0;-3.1102,-2.2044,0;3.0418,4.2432,0;.4415,4.2508,0;3.0473,5.7477,0;.4448,5.7554,0;-3.7322,.7357,0;-4.5407,-1.738,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;.634,7.0808,0;1.1365,7.9453,0;.453,7.7644,0;.225,-4.0618,0;.4784,-4.7219,0;1.1386,-4.4685,0;2.2379,2.9987,0;1.2379,3.0016,0;-.7987,-2.9453,0;2.1673,1.7489,0;

Duplicates CHEMBL109695_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109695_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109695_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109695_t1.sdf

Formula	C₂₃H₂₁FN₄OS
MW	420.51
InChIKey	BMLURWVFPXQDFS-PJQSKVNONA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	51
Number_Heavy_Atoms	30
Number_Rings	4
Number_Bonds	54
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	1
XLogP3	0
XLogP	5.05
logP	5.6934
PSA	88.13
MR	119.218
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	32.70462
PM7_Total_Energy_ev	-4789.61957
PM7_Electronic_Energy_ev	-38647.37071
PM7_Dipole_Debye	3.86474
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.259
PM7_LUMO_Energy_ev	-0.65
PM7_COSMO_Area_square_ang	431.63
PM7_COSMO_Volue_cubic_ang	490.89
PM7_Electron_Affinity_ev	0.65
PM7_Ionization_Energy_ev	8.259
PM7_Energy_Gap_ev	7.609
PM7_Global_Hardness_ev	3.8045
PM7_Global_Softness_ev	0.2628466289919832
PM7_Chemical_Potential_ev	-4.4545
PM7_Electronigativity_ev	4.4545
PM7_Back_Donation_Energy_ev	-0.951125
PM7_Electrophilicity_ev	2.6077763503745564
OPENEYE_Name	4-[5-(4-fluorophenyl)-2-methylsulfanyl-1~{H}-imidazol-4-yl]-~{N}-[(4-methoxyphenyl)methyl]pyridin-2-amine
SMILES	c1cc(ccc1c2c(nc([nH]2)SC)c3ccnc(c3)NCc4ccc(cc4)OC)F
Canonical_SMILES	CSc1nc(c([nH]1)c1ccc(cc1)F)c1ccnc(c1)NCc1ccc(cc1)OC
InChI	1/C23H21FN4OS/c1-29-19-9-3-15(4-10-19)14-26-20-13-17(11-12-25-20)22-21(27-23(28-22)30-2)16-5-7-18(24)8-6-16/h3-13H,14H2,1-2H3,(H,25,26)(H,27,28)/f/h26-27H
InChI_3D	1S/C23H21FN4OS/c1-29-19-9-3-15(4-10-19)14-26-20-13-17(11-12-25-20)22-21(27-23(28-22)30-2)16-5-7-18(24)8-6-16/h3-13H,14H2,1-2H3,(H,25,26)(H,27,28)
AuxInfo	1/1/N:21,22,3,4,1,2,7,8,5,6,9,11,10,23,14,12,13,16,15,19,17,18,20,29,24,27,25,26,28,30/E:(3,4)(5,6)(7,8)(9,10)/F:m/E:m/rA:51nCCCCCCCCCCCCCCCCCCCCCCCNNNNOFSHHHHHHHHHHHHHHHHHHHHH/rB:;;;d3;s4;d1;s2;;;d9;s1d2;s9d10;s3d4;s5d6;s7d8;s12;s13d17;s10;;;;s14;s11d19;s17s20;s18d20;s19s23;s15s21;s16;s20s22;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s21;s21;s21;s22;s22;s22;s23;s23;s25;s27;/rC:-2.6751,-.0661,0;-3.2141,-1.7153,0;2.6099,4.4951,0;.8749,4.5002,0;2.6128,5.5003,0;.8778,5.5054,0;-3.6305,.2461,0;-4.1695,-1.403,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;-2.4717,-1.0452,0;;1.7409,4.0001,0;1.7468,6.0105,0;-4.3826,-.4207,0;-.8083,-1.5889,0;0,-1,0;.8675,1.5027,0;.5008,-2.5426,0;.8852,7.5131,0;.6818,-4.2652,0;1.7379,3.0001,0;0,2.0104,0;-.5037,-2.5416,0;.8094,-1.5897,0;1.735,2.0001,0;1.7498,7.0105,0;-5.3331,-.1101,0;1.0885,-3.3516,0;-2.3025,.2673,0;-3.1102,-2.2044,0;3.0418,4.2432,0;.4415,4.2508,0;3.0473,5.7477,0;.4448,5.7554,0;-3.7322,.7357,0;-4.5407,-1.738,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;.634,7.0808,0;1.1365,7.9453,0;.453,7.7644,0;.225,-4.0618,0;.4784,-4.7219,0;1.1386,-4.4685,0;2.2379,2.9987,0;1.2379,3.0016,0;-.7987,-2.9453,0;2.1673,1.7489,0;
Duplicates	CHEMBL109695_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109695_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109695_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109695_t1.sdf