CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL109331_t0 (10017)

Formula C₂₃H₂₁FN₄S

MW 404.51

InChIKey VXPWQNBKEIVYIS-SKKVRFOWNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 50

Number_Heavy_Atoms 29

Number_Rings 4

Number_Bonds 53

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 1

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 5.73

logP 6.2458

PSA 78.9

MR 117.533

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 63.76681

PM7_Total_Energy_ev -4494.75262

PM7_Electronic_Energy_ev -36986.49085

PM7_Dipole_Debye 2.23522

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.47

PM7_LUMO_Energy_ev -0.579

PM7_COSMO_Area_square_ang 416.46

PM7_COSMO_Volue_cubic_ang 469.65

PM7_Electron_Affinity_ev 0.579

PM7_Ionization_Energy_ev 8.47

PM7_Energy_Gap_ev 7.891

PM7_Global_Hardness_ev 3.9455

PM7_Global_Softness_ev 0.25345330122924853

PM7_Chemical_Potential_ev -4.5245

PM7_Electronigativity_ev 4.5245

PM7_Back_Donation_Energy_ev -0.986375

PM7_Electrophilicity_ev 2.5942339690786973

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

SMILES c1ccc(cc1)C(C)Nc2cc(ccn2)c3c(nc([nH]3)SC)c4ccc(cc4)F

Canonical_SMILES CSc1nc(c([nH]1)c1ccnc(c1)N[C@@H](c1ccccc1)C)c1ccc(cc1)F

InChI 1/C23H21FN4S/c1-15(16-6-4-3-5-7-16)26-20-14-18(12-13-25-20)22-21(27-23(28-22)29-2)17-8-10-19(24)11-9-17/h3-15H,1-2H3,(H,25,26)(H,27,28)/f/h26,28H

InChI_3D 1S/C23H21FN4S/c1-15(16-6-4-3-5-7-16)26-20-14-18(12-13-25-20)22-21(27-23(28-22)29-2)17-8-10-19(24)11-9-17/h3-15H,1-2H3,(H,25,26)(H,27,28)/t15-/m1/s1

AuxInfo 1/1/N:21,22,1,2,3,6,7,4,5,8,9,10,12,11,23,15,13,14,16,19,17,18,20,28,24,27,25,26,29/E:(4,5)(6,7)(8,9)(10,11)/F:m/E:m/rA:50cCCCCCCCCCCCCCCCCCCCCCCCNNNNFSHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d3;d4;s5;;;d10;s4d5;s10d11;d6s7;s8d9;s13;s14d17;s11;;;;s15s21;s12d19;s17d20;s18s20;s19s23;s16;s20s22;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s21;s21;s21;s22;s22;s22;s23;s26;s27;/rC:6.149,3.3621,0;5.6489,2.4961,0;5.654,4.2311,0;3.2166,-1.7117,0;2.6776,-.0626,0;4.6437,2.4991,0;4.6488,4.2341,0;4.1721,-1.3995,0;3.6331,.2497,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;2.4742,-1.0417,0;;4.1386,3.3681,0;4.3852,-.4172,0;.8108,-1.5853,0;0,-1,0;.8675,1.5027,0;-.4999,-2.5405,0;1.3886,3.3762,0;-.678,-4.2634,0;2.3886,3.3732,0;0,2.0104,0;.5017,-2.5378,0;-.811,-1.5855,0;2.3856,2.3732,0;5.3357,-.1065,0;-1.0863,-3.3505,0;6.649,3.3607,0;5.8982,2.0627,0;5.9059,4.663,0;3.1128,-2.2008,0;2.305,.2708,0;4.3937,2.0661,0;4.4014,4.6685,0;4.5432,-1.7345,0;3.7348,.7392,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3871,2.8762,0;.8886,3.3776,0;1.39,3.8762,0;-.2216,-4.0592,0;-1.1344,-4.4675,0;-.4738,-4.7198,0;2.39,3.8732,0;-1.2864,-1.4304,0;2.8179,2.1219,0;

Duplicates CHEMBL109331_t0;CHEMBL321415_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109331_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109331_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109331_t0.sdf

Formula	C₂₃H₂₁FN₄S
MW	404.51
InChIKey	VXPWQNBKEIVYIS-SKKVRFOWNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	50
Number_Heavy_Atoms	29
Number_Rings	4
Number_Bonds	53
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	1
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	5.73
logP	6.2458
PSA	78.9
MR	117.533
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	63.76681
PM7_Total_Energy_ev	-4494.75262
PM7_Electronic_Energy_ev	-36986.49085
PM7_Dipole_Debye	2.23522
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.47
PM7_LUMO_Energy_ev	-0.579
PM7_COSMO_Area_square_ang	416.46
PM7_COSMO_Volue_cubic_ang	469.65
PM7_Electron_Affinity_ev	0.579
PM7_Ionization_Energy_ev	8.47
PM7_Energy_Gap_ev	7.891
PM7_Global_Hardness_ev	3.9455
PM7_Global_Softness_ev	0.25345330122924853
PM7_Chemical_Potential_ev	-4.5245
PM7_Electronigativity_ev	4.5245
PM7_Back_Donation_Energy_ev	-0.986375
PM7_Electrophilicity_ev	2.5942339690786973
OPENEYE_Name	4-[4-(4-fluorophenyl)-2-methylsulfanyl-1~{H}-imidazol-5-yl]-~{N}-[(1~{R})-1-phenylethyl]pyridin-2-amine
SMILES	c1ccc(cc1)C(C)Nc2cc(ccn2)c3c(nc([nH]3)SC)c4ccc(cc4)F
Canonical_SMILES	CSc1nc(c([nH]1)c1ccnc(c1)N[C@@H](c1ccccc1)C)c1ccc(cc1)F
InChI	1/C23H21FN4S/c1-15(16-6-4-3-5-7-16)26-20-14-18(12-13-25-20)22-21(27-23(28-22)29-2)17-8-10-19(24)11-9-17/h3-15H,1-2H3,(H,25,26)(H,27,28)/f/h26,28H
InChI_3D	1S/C23H21FN4S/c1-15(16-6-4-3-5-7-16)26-20-14-18(12-13-25-20)22-21(27-23(28-22)29-2)17-8-10-19(24)11-9-17/h3-15H,1-2H3,(H,25,26)(H,27,28)/t15-/m1/s1
AuxInfo	1/1/N:21,22,1,2,3,6,7,4,5,8,9,10,12,11,23,15,13,14,16,19,17,18,20,28,24,27,25,26,29/E:(4,5)(6,7)(8,9)(10,11)/F:m/E:m/rA:50cCCCCCCCCCCCCCCCCCCCCCCCNNNNFSHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d3;d4;s5;;;d10;s4d5;s10d11;d6s7;s8d9;s13;s14d17;s11;;;;s15s21;s12d19;s17d20;s18s20;s19s23;s16;s20s22;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s21;s21;s21;s22;s22;s22;s23;s26;s27;/rC:6.149,3.3621,0;5.6489,2.4961,0;5.654,4.2311,0;3.2166,-1.7117,0;2.6776,-.0626,0;4.6437,2.4991,0;4.6488,4.2341,0;4.1721,-1.3995,0;3.6331,.2497,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;2.4742,-1.0417,0;;4.1386,3.3681,0;4.3852,-.4172,0;.8108,-1.5853,0;0,-1,0;.8675,1.5027,0;-.4999,-2.5405,0;1.3886,3.3762,0;-.678,-4.2634,0;2.3886,3.3732,0;0,2.0104,0;.5017,-2.5378,0;-.811,-1.5855,0;2.3856,2.3732,0;5.3357,-.1065,0;-1.0863,-3.3505,0;6.649,3.3607,0;5.8982,2.0627,0;5.9059,4.663,0;3.1128,-2.2008,0;2.305,.2708,0;4.3937,2.0661,0;4.4014,4.6685,0;4.5432,-1.7345,0;3.7348,.7392,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3871,2.8762,0;.8886,3.3776,0;1.39,3.8762,0;-.2216,-4.0592,0;-1.1344,-4.4675,0;-.4738,-4.7198,0;2.39,3.8732,0;-1.2864,-1.4304,0;2.8179,2.1219,0;
Duplicates	CHEMBL109331_t0;CHEMBL321415_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109331_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109331_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109331_t0.sdf