CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL110947_t0 (11853)

Formula C₂₂H₁₇Cl₂FN₄S

MW 459.37

InChIKey OKGRQZVTGRLIKW-CATZCVBWNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 47

Number_Heavy_Atoms 30

Number_Rings 4

Number_Bonds 50

Rotat_Bonds 6

Unbranched_Chain 2

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 6.43

logP 6.9916

PSA 78.9

MR 122.746

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 56.04336

PM7_Total_Energy_ev -4851.67279

PM7_Electronic_Energy_ev -38323.35449

PM7_Dipole_Debye 2.77874

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.564

PM7_LUMO_Energy_ev -0.987

PM7_COSMO_Area_square_ang 441.63

PM7_COSMO_Volue_cubic_ang 504.73

PM7_Electron_Affinity_ev 0.987

PM7_Ionization_Energy_ev 8.564

PM7_Energy_Gap_ev 7.577

PM7_Global_Hardness_ev 3.7885

PM7_Global_Softness_ev 0.2639567110993797

PM7_Chemical_Potential_ev -4.7755

PM7_Electronigativity_ev 4.7755

PM7_Back_Donation_Energy_ev -0.947125

PM7_Electrophilicity_ev 3.009819222647486

OPENEYE_Name ~{N}-[(3,4-dichlorophenyl)methyl]-4-[4-(4-fluorophenyl)-2-methylsulfanyl-1~{H}-imidazol-5-yl]pyridin-2-amine

SMILES c1cc(ccc1c2c([nH]c(n2)SC)c3ccnc(c3)NCc4ccc(c(c4)Cl)Cl)F

Canonical_SMILES CSc1[nH]c(c(n1)c1ccc(cc1)F)c1ccnc(c1)NCc1ccc(c(c1)Cl)Cl

InChI 1/C22H17Cl2FN4S/c1-30-22-28-20(14-3-5-16(25)6-4-14)21(29-22)15-8-9-26-19(11-15)27-12-13-2-7-17(23)18(24)10-13/h2-11H,12H2,1H3,(H,26,27)(H,28,29)/f/h27,29H

InChI_3D 1S/C22H17Cl2FN4S/c1-30-22-28-20(14-3-5-16(25)6-4-14)21(29-22)15-8-9-26-19(11-15)27-12-13-2-7-17(23)18(24)10-13/h2-11H,12H2,1H3,(H,26,27)(H,28,29)

AuxInfo 1/1/N:21,3,1,2,4,5,6,7,10,9,8,22,13,11,12,14,15,16,19,17,18,20,29,30,27,23,26,24,25,28/E:(3,4)(5,6)/F:m/E:m/rA:47nCCCCCCCCCCCCCCCCCCCCCCNNNNFSClClHHHHHHHHHHHHHHHHH/rB:;;d1;s2;d3;;;;d7;s1d2;s7d8;s3d9;s4d5;s6;s9d15;s11;s12d17;s8;;;s13;s10d19;s17d20;s18s20;s19s22;s14;s20s21;s15;s16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s21;s21;s21;s22;s22;s25;s26;/rC:3.2166,-1.7117,0;2.6776,-.0626,0;.8771,4.504,0;4.1721,-1.3995,0;3.6331,.2497,0;.8757,5.504,0;-.8675,.4975,0;.8675,.4975,0;2.6122,4.5014,0;-.8675,1.5027,0;2.4742,-1.0417,0;;1.7409,4.0001,0;4.3852,-.4172,0;1.7469,6.0053,0;2.6196,5.5065,0;.8108,-1.5853,0;0,-1,0;.8675,1.5027,0;-.4999,-2.5405,0;-.678,-4.2634,0;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;1.7455,7.0053,0;3.4864,6.0052,0;3.1128,-2.2008,0;2.305,.2708,0;.4437,4.2546,0;4.5432,-1.7345,0;3.7348,.7392,0;.4427,5.754,0;-1.3001,.2469,0;1.3001,.2469,0;3.0441,4.2495,0;-1.3012,1.7514,0;-.2216,-4.0592,0;-1.1344,-4.4675,0;-.4738,-4.7198,0;2.2379,2.9987,0;1.2379,3.0016,0;-1.2864,-1.4304,0;2.1673,1.7489,0;

Duplicates CHEMBL110947_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110947_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110947_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110947_t0.sdf

Formula	C₂₂H₁₇Cl₂FN₄S
MW	459.37
InChIKey	OKGRQZVTGRLIKW-CATZCVBWNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	47
Number_Heavy_Atoms	30
Number_Rings	4
Number_Bonds	50
Rotat_Bonds	6
Unbranched_Chain	2
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	6.43
logP	6.9916
PSA	78.9
MR	122.746
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	56.04336
PM7_Total_Energy_ev	-4851.67279
PM7_Electronic_Energy_ev	-38323.35449
PM7_Dipole_Debye	2.77874
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.564
PM7_LUMO_Energy_ev	-0.987
PM7_COSMO_Area_square_ang	441.63
PM7_COSMO_Volue_cubic_ang	504.73
PM7_Electron_Affinity_ev	0.987
PM7_Ionization_Energy_ev	8.564
PM7_Energy_Gap_ev	7.577
PM7_Global_Hardness_ev	3.7885
PM7_Global_Softness_ev	0.2639567110993797
PM7_Chemical_Potential_ev	-4.7755
PM7_Electronigativity_ev	4.7755
PM7_Back_Donation_Energy_ev	-0.947125
PM7_Electrophilicity_ev	3.009819222647486
OPENEYE_Name	~{N}-[(3,4-dichlorophenyl)methyl]-4-[4-(4-fluorophenyl)-2-methylsulfanyl-1~{H}-imidazol-5-yl]pyridin-2-amine
SMILES	c1cc(ccc1c2c([nH]c(n2)SC)c3ccnc(c3)NCc4ccc(c(c4)Cl)Cl)F
Canonical_SMILES	CSc1[nH]c(c(n1)c1ccc(cc1)F)c1ccnc(c1)NCc1ccc(c(c1)Cl)Cl
InChI	1/C22H17Cl2FN4S/c1-30-22-28-20(14-3-5-16(25)6-4-14)21(29-22)15-8-9-26-19(11-15)27-12-13-2-7-17(23)18(24)10-13/h2-11H,12H2,1H3,(H,26,27)(H,28,29)/f/h27,29H
InChI_3D	1S/C22H17Cl2FN4S/c1-30-22-28-20(14-3-5-16(25)6-4-14)21(29-22)15-8-9-26-19(11-15)27-12-13-2-7-17(23)18(24)10-13/h2-11H,12H2,1H3,(H,26,27)(H,28,29)
AuxInfo	1/1/N:21,3,1,2,4,5,6,7,10,9,8,22,13,11,12,14,15,16,19,17,18,20,29,30,27,23,26,24,25,28/E:(3,4)(5,6)/F:m/E:m/rA:47nCCCCCCCCCCCCCCCCCCCCCCNNNNFSClClHHHHHHHHHHHHHHHHH/rB:;;d1;s2;d3;;;;d7;s1d2;s7d8;s3d9;s4d5;s6;s9d15;s11;s12d17;s8;;;s13;s10d19;s17d20;s18s20;s19s22;s14;s20s21;s15;s16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s21;s21;s21;s22;s22;s25;s26;/rC:3.2166,-1.7117,0;2.6776,-.0626,0;.8771,4.504,0;4.1721,-1.3995,0;3.6331,.2497,0;.8757,5.504,0;-.8675,.4975,0;.8675,.4975,0;2.6122,4.5014,0;-.8675,1.5027,0;2.4742,-1.0417,0;;1.7409,4.0001,0;4.3852,-.4172,0;1.7469,6.0053,0;2.6196,5.5065,0;.8108,-1.5853,0;0,-1,0;.8675,1.5027,0;-.4999,-2.5405,0;-.678,-4.2634,0;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;1.7455,7.0053,0;3.4864,6.0052,0;3.1128,-2.2008,0;2.305,.2708,0;.4437,4.2546,0;4.5432,-1.7345,0;3.7348,.7392,0;.4427,5.754,0;-1.3001,.2469,0;1.3001,.2469,0;3.0441,4.2495,0;-1.3012,1.7514,0;-.2216,-4.0592,0;-1.1344,-4.4675,0;-.4738,-4.7198,0;2.2379,2.9987,0;1.2379,3.0016,0;-1.2864,-1.4304,0;2.1673,1.7489,0;
Duplicates	CHEMBL110947_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110947_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110947_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110947_t0.sdf