CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111422_t0 (12437)

Formula C₂₉H₂₅FN₄OS

MW 496.6

InChIKey ATDCPRWAKIBWOH-RPGFEBOUNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 61

Number_Heavy_Atoms 36

Number_Rings 5

Number_Bonds 65

Rotat_Bonds 9

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 6.74

logP 7.2638

PSA 88.13

MR 143.705

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 57.21801

PM7_Total_Energy_ev -5580.39424

PM7_Electronic_Energy_ev -48134.9355

PM7_Dipole_Debye 1.84039

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.469

PM7_LUMO_Energy_ev -0.546

PM7_COSMO_Area_square_ang 515.02

PM7_COSMO_Volue_cubic_ang 588.65

PM7_Electron_Affinity_ev 0.546

PM7_Ionization_Energy_ev 8.469

PM7_Energy_Gap_ev 7.923

PM7_Global_Hardness_ev 3.9615

PM7_Global_Softness_ev 0.25242963523917705

PM7_Chemical_Potential_ev -4.5075

PM7_Electronigativity_ev 4.5075

PM7_Back_Donation_Energy_ev -0.990375

PM7_Electrophilicity_ev 2.564376656569481

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

SMILES c1ccc(cc1)CSc2nc(c([nH]2)c3ccnc(c3)NCc4ccc(cc4)OC)c5ccc(cc5)F

Canonical_SMILES COc1ccc(cc1)CNc1nccc(c1)c1[nH]c(nc1c1ccc(cc1)F)SCc1ccccc1

InChI 1/C29H25FN4OS/c1-35-25-13-7-20(8-14-25)18-32-26-17-23(15-16-31-26)28-27(22-9-11-24(30)12-10-22)33-29(34-28)36-19-21-5-3-2-4-6-21/h2-17H,18-19H2,1H3,(H,31,32)(H,33,34)/f/h32,34H

InChI_3D 1S/C29H25FN4OS/c1-35-25-13-7-20(8-14-25)18-32-26-17-23(15-16-31-26)28-27(22-9-11-24(30)12-10-22)33-29(34-28)36-19-21-5-3-2-4-6-21/h2-17H,18-19H2,1H3,(H,31,32)(H,33,34)

AuxInfo 1/1/N:27,1,2,3,6,7,8,9,4,5,12,13,10,11,14,16,15,28,29,19,20,17,18,22,21,25,23,24,26,35,30,33,31,32,34,36/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/F:m/E:m/rA:61nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOFSHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d3;;;d8;s9;d4;s5;;;d14;s4d5;s14d15;s8d9;d6s7;s10d11;s12d13;s17;s18d23;s15;;;s19;s20;s16d25;s23d26;s24s26;s25s28;s21s27;s22;s26s29;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s27;s27;s27;s28;s28;s29;s29;s32;s33;/rC:5.0754,-2.9382,0;4.6698,-3.8522,0;4.4914,-2.1264,0;-3.2166,-1.7117,0;-2.6776,-.0626,0;3.6699,-3.9556,0;3.4915,-2.2298,0;2.6099,4.4951,0;.8749,4.5002,0;2.6128,5.5003,0;.8778,5.5054,0;-4.1721,-1.3995,0;-3.6331,.2497,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;-2.4742,-1.0417,0;;1.7409,4.0001,0;3.0757,-3.1449,0;1.7468,6.0105,0;-4.3852,-.4172,0;-.8108,-1.5853,0;0,-1,0;.8675,1.5027,0;.4999,-2.5405,0;.8852,7.5131,0;1.7379,3.0001,0;2.081,-3.2477,0;0,2.0104,0;-.5017,-2.5378,0;.811,-1.5855,0;1.735,2.0001,0;1.7498,7.0105,0;-5.3357,-.1065,0;1.0863,-3.3505,0;5.5728,-2.8868,0;4.9636,-4.2568,0;4.6962,-1.6703,0;-3.1128,-2.2008,0;-2.305,.2708,0;3.4671,-4.4126,0;3.1995,-1.8239,0;3.0418,4.2432,0;.4415,4.2508,0;3.0473,5.7477,0;.4448,5.7554,0;-4.5432,-1.7345,0;-3.7348,.7392,0;-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;2.2379,2.9987,0;1.2379,3.0016,0;2.1324,-3.7451,0;2.0296,-2.7504,0;1.2864,-1.4304,0;2.1673,1.7489,0;

Duplicates CHEMBL111422_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111422_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111422_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111422_t0.sdf

Formula	C₂₉H₂₅FN₄OS
MW	496.6
InChIKey	ATDCPRWAKIBWOH-RPGFEBOUNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	61
Number_Heavy_Atoms	36
Number_Rings	5
Number_Bonds	65
Rotat_Bonds	9
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	6.74
logP	7.2638
PSA	88.13
MR	143.705
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	57.21801
PM7_Total_Energy_ev	-5580.39424
PM7_Electronic_Energy_ev	-48134.9355
PM7_Dipole_Debye	1.84039
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.469
PM7_LUMO_Energy_ev	-0.546
PM7_COSMO_Area_square_ang	515.02
PM7_COSMO_Volue_cubic_ang	588.65
PM7_Electron_Affinity_ev	0.546
PM7_Ionization_Energy_ev	8.469
PM7_Energy_Gap_ev	7.923
PM7_Global_Hardness_ev	3.9615
PM7_Global_Softness_ev	0.25242963523917705
PM7_Chemical_Potential_ev	-4.5075
PM7_Electronigativity_ev	4.5075
PM7_Back_Donation_Energy_ev	-0.990375
PM7_Electrophilicity_ev	2.564376656569481
OPENEYE_Name	4-[2-benzylsulfanyl-4-(4-fluorophenyl)-1~{H}-imidazol-5-yl]-~{N}-[(4-methoxyphenyl)methyl]pyridin-2-amine
SMILES	c1ccc(cc1)CSc2nc(c([nH]2)c3ccnc(c3)NCc4ccc(cc4)OC)c5ccc(cc5)F
Canonical_SMILES	COc1ccc(cc1)CNc1nccc(c1)c1[nH]c(nc1c1ccc(cc1)F)SCc1ccccc1
InChI	1/C29H25FN4OS/c1-35-25-13-7-20(8-14-25)18-32-26-17-23(15-16-31-26)28-27(22-9-11-24(30)12-10-22)33-29(34-28)36-19-21-5-3-2-4-6-21/h2-17H,18-19H2,1H3,(H,31,32)(H,33,34)/f/h32,34H
InChI_3D	1S/C29H25FN4OS/c1-35-25-13-7-20(8-14-25)18-32-26-17-23(15-16-31-26)28-27(22-9-11-24(30)12-10-22)33-29(34-28)36-19-21-5-3-2-4-6-21/h2-17H,18-19H2,1H3,(H,31,32)(H,33,34)
AuxInfo	1/1/N:27,1,2,3,6,7,8,9,4,5,12,13,10,11,14,16,15,28,29,19,20,17,18,22,21,25,23,24,26,35,30,33,31,32,34,36/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/F:m/E:m/rA:61nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOFSHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d3;;;d8;s9;d4;s5;;;d14;s4d5;s14d15;s8d9;d6s7;s10d11;s12d13;s17;s18d23;s15;;;s19;s20;s16d25;s23d26;s24s26;s25s28;s21s27;s22;s26s29;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s27;s27;s27;s28;s28;s29;s29;s32;s33;/rC:5.0754,-2.9382,0;4.6698,-3.8522,0;4.4914,-2.1264,0;-3.2166,-1.7117,0;-2.6776,-.0626,0;3.6699,-3.9556,0;3.4915,-2.2298,0;2.6099,4.4951,0;.8749,4.5002,0;2.6128,5.5003,0;.8778,5.5054,0;-4.1721,-1.3995,0;-3.6331,.2497,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;-2.4742,-1.0417,0;;1.7409,4.0001,0;3.0757,-3.1449,0;1.7468,6.0105,0;-4.3852,-.4172,0;-.8108,-1.5853,0;0,-1,0;.8675,1.5027,0;.4999,-2.5405,0;.8852,7.5131,0;1.7379,3.0001,0;2.081,-3.2477,0;0,2.0104,0;-.5017,-2.5378,0;.811,-1.5855,0;1.735,2.0001,0;1.7498,7.0105,0;-5.3357,-.1065,0;1.0863,-3.3505,0;5.5728,-2.8868,0;4.9636,-4.2568,0;4.6962,-1.6703,0;-3.1128,-2.2008,0;-2.305,.2708,0;3.4671,-4.4126,0;3.1995,-1.8239,0;3.0418,4.2432,0;.4415,4.2508,0;3.0473,5.7477,0;.4448,5.7554,0;-4.5432,-1.7345,0;-3.7348,.7392,0;-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;2.2379,2.9987,0;1.2379,3.0016,0;2.1324,-3.7451,0;2.0296,-2.7504,0;1.2864,-1.4304,0;2.1673,1.7489,0;
Duplicates	CHEMBL111422_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111422_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111422_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111422_t0.sdf