CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL109580_t0 (10302)

Formula C₂₃H₂₁FN₄S

MW 404.51

InChIKey UETJFNLFLVHJIO-HRNBZBKQNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 50

Number_Heavy_Atoms 29

Number_Rings 4

Number_Bonds 53

Rotat_Bonds 7

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 4

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 1

XLogP3 0

XLogP 5.28

logP 5.7273

PSA 78.9

MR 117.533

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 60.63161

PM7_Total_Energy_ev -4494.8282

PM7_Electronic_Energy_ev -37560.22267

PM7_Dipole_Debye 2.18458

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.486

PM7_LUMO_Energy_ev -0.561

PM7_COSMO_Area_square_ang 401.34

PM7_COSMO_Volue_cubic_ang 492.62

PM7_Electron_Affinity_ev 0.561

PM7_Ionization_Energy_ev 8.486

PM7_Energy_Gap_ev 7.925

PM7_Global_Hardness_ev 3.9625

PM7_Global_Softness_ev 0.25236593059936907

PM7_Chemical_Potential_ev -4.5235

PM7_Electronigativity_ev 4.5235

PM7_Back_Donation_Energy_ev -0.990625

PM7_Electrophilicity_ev 2.581962429022082

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

SMILES c1ccc(cc1)CCNc2cc(ccn2)c3c(nc([nH]3)SC)c4ccc(cc4)F

Canonical_SMILES CSc1nc(c([nH]1)c1ccnc(c1)NCCc1ccccc1)c1ccc(cc1)F

InChI 1/C23H21FN4S/c1-29-23-27-21(17-7-9-19(24)10-8-17)22(28-23)18-12-14-26-20(15-18)25-13-11-16-5-3-2-4-6-16/h2-10,12,14-15H,11,13H2,1H3,(H,25,26)(H,27,28)/f/h25,28H

InChI_3D 1S/C23H21FN4S/c1-29-23-27-21(17-7-9-19(24)10-8-17)22(28-23)18-12-14-26-20(15-18)25-13-11-16-5-3-2-4-6-16/h2-10,12,14-15H,11,13H2,1H3,(H,25,26)(H,27,28)

AuxInfo 1/1/N:21,1,2,3,6,7,4,5,8,9,22,10,23,12,11,15,13,14,16,19,17,18,20,28,27,24,25,26,29/E:(3,4)(5,6)(7,8)(9,10)/F:m/E:m/rA:50nCCCCCCCCCCCCCCCCCCCCCCCNNNNFSHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d3;d4;s5;;;d10;s4d5;s10d11;d6s7;s8d9;s13;s14d17;s11;;;s15;s22;s12d19;s17d20;s18s20;s19s23;s16;s20s21;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s21;s21;s21;s22;s22;s23;s23;s26;s27;/rC:1.7498,7.0105,0;2.6158,6.5105,0;.8808,6.5156,0;3.2166,-1.7117,0;2.6776,-.0626,0;2.6128,5.5053,0;.8778,5.5104,0;4.1721,-1.3995,0;3.6331,.2497,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;2.4742,-1.0417,0;;1.7438,5.0001,0;4.3852,-.4172,0;.8108,-1.5853,0;0,-1,0;.8675,1.5027,0;-.4999,-2.5405,0;-.678,-4.2634,0;1.7409,4.0001,0;1.7379,3.0001,0;0,2.0104,0;.5017,-2.5378,0;-.811,-1.5855,0;1.735,2.0001,0;5.3357,-.1065,0;-1.0863,-3.3505,0;1.7513,7.5105,0;3.0492,6.7598,0;.4489,6.7675,0;3.1128,-2.2008,0;2.305,.2708,0;3.0459,5.2553,0;.4434,5.2629,0;4.5432,-1.7345,0;3.7348,.7392,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;-.2216,-4.0592,0;-1.1344,-4.4675,0;-.4738,-4.7198,0;2.2409,3.9987,0;1.2409,4.0016,0;2.2379,2.9987,0;1.2379,3.0016,0;-1.2864,-1.4304,0;2.1673,1.7489,0;

Duplicates CHEMBL109580_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109580_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109580_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109580_t0.sdf

Formula	C₂₃H₂₁FN₄S
MW	404.51
InChIKey	UETJFNLFLVHJIO-HRNBZBKQNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	50
Number_Heavy_Atoms	29
Number_Rings	4
Number_Bonds	53
Rotat_Bonds	7
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	4
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	1
XLogP3	0
XLogP	5.28
logP	5.7273
PSA	78.9
MR	117.533
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	60.63161
PM7_Total_Energy_ev	-4494.8282
PM7_Electronic_Energy_ev	-37560.22267
PM7_Dipole_Debye	2.18458
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.486
PM7_LUMO_Energy_ev	-0.561
PM7_COSMO_Area_square_ang	401.34
PM7_COSMO_Volue_cubic_ang	492.62
PM7_Electron_Affinity_ev	0.561
PM7_Ionization_Energy_ev	8.486
PM7_Energy_Gap_ev	7.925
PM7_Global_Hardness_ev	3.9625
PM7_Global_Softness_ev	0.25236593059936907
PM7_Chemical_Potential_ev	-4.5235
PM7_Electronigativity_ev	4.5235
PM7_Back_Donation_Energy_ev	-0.990625
PM7_Electrophilicity_ev	2.581962429022082
OPENEYE_Name	4-[4-(4-fluorophenyl)-2-methylsulfanyl-1~{H}-imidazol-5-yl]-~{N}-(2-phenylethyl)pyridin-2-amine
SMILES	c1ccc(cc1)CCNc2cc(ccn2)c3c(nc([nH]3)SC)c4ccc(cc4)F
Canonical_SMILES	CSc1nc(c([nH]1)c1ccnc(c1)NCCc1ccccc1)c1ccc(cc1)F
InChI	1/C23H21FN4S/c1-29-23-27-21(17-7-9-19(24)10-8-17)22(28-23)18-12-14-26-20(15-18)25-13-11-16-5-3-2-4-6-16/h2-10,12,14-15H,11,13H2,1H3,(H,25,26)(H,27,28)/f/h25,28H
InChI_3D	1S/C23H21FN4S/c1-29-23-27-21(17-7-9-19(24)10-8-17)22(28-23)18-12-14-26-20(15-18)25-13-11-16-5-3-2-4-6-16/h2-10,12,14-15H,11,13H2,1H3,(H,25,26)(H,27,28)
AuxInfo	1/1/N:21,1,2,3,6,7,4,5,8,9,22,10,23,12,11,15,13,14,16,19,17,18,20,28,27,24,25,26,29/E:(3,4)(5,6)(7,8)(9,10)/F:m/E:m/rA:50nCCCCCCCCCCCCCCCCCCCCCCCNNNNFSHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d3;d4;s5;;;d10;s4d5;s10d11;d6s7;s8d9;s13;s14d17;s11;;;s15;s22;s12d19;s17d20;s18s20;s19s23;s16;s20s21;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s21;s21;s21;s22;s22;s23;s23;s26;s27;/rC:1.7498,7.0105,0;2.6158,6.5105,0;.8808,6.5156,0;3.2166,-1.7117,0;2.6776,-.0626,0;2.6128,5.5053,0;.8778,5.5104,0;4.1721,-1.3995,0;3.6331,.2497,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;2.4742,-1.0417,0;;1.7438,5.0001,0;4.3852,-.4172,0;.8108,-1.5853,0;0,-1,0;.8675,1.5027,0;-.4999,-2.5405,0;-.678,-4.2634,0;1.7409,4.0001,0;1.7379,3.0001,0;0,2.0104,0;.5017,-2.5378,0;-.811,-1.5855,0;1.735,2.0001,0;5.3357,-.1065,0;-1.0863,-3.3505,0;1.7513,7.5105,0;3.0492,6.7598,0;.4489,6.7675,0;3.1128,-2.2008,0;2.305,.2708,0;3.0459,5.2553,0;.4434,5.2629,0;4.5432,-1.7345,0;3.7348,.7392,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;-.2216,-4.0592,0;-1.1344,-4.4675,0;-.4738,-4.7198,0;2.2409,3.9987,0;1.2409,4.0016,0;2.2379,2.9987,0;1.2379,3.0016,0;-1.2864,-1.4304,0;2.1673,1.7489,0;
Duplicates	CHEMBL109580_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109580_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109580_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109580_t0.sdf