CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL109028_t1 (9675)

Formula C₂₂H₁₉FN₄S

MW 390.48

InChIKey AGENJCIJABIKKO-SPEPDGBUNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 47

Number_Heavy_Atoms 28

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 5.19

logP 5.6848

PSA 78.9

MR 112.726

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 71.89896

PM7_Total_Energy_ev -4344.68526

PM7_Electronic_Energy_ev -34469.2893

PM7_Dipole_Debye 3.52589

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.304

PM7_LUMO_Energy_ev -0.66

PM7_COSMO_Area_square_ang 402.81

PM7_COSMO_Volue_cubic_ang 458.7

PM7_Electron_Affinity_ev 0.66

PM7_Ionization_Energy_ev 8.304

PM7_Energy_Gap_ev 7.644

PM7_Global_Hardness_ev 3.822

PM7_Global_Softness_ev 0.2616431187859759

PM7_Chemical_Potential_ev -4.482

PM7_Electronigativity_ev 4.482

PM7_Back_Donation_Energy_ev -0.9555

PM7_Electrophilicity_ev 2.6279858712715853

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

SMILES c1ccc(cc1)CNc2cc(ccn2)c3c([nH]c(n3)SC)c4ccc(cc4)F

Canonical_SMILES CSc1nc(c([nH]1)c1ccc(cc1)F)c1ccnc(c1)NCc1ccccc1

InChI 1/C22H19FN4S/c1-28-22-26-20(16-7-9-18(23)10-8-16)21(27-22)17-11-12-24-19(13-17)25-14-15-5-3-2-4-6-15/h2-13H,14H2,1H3,(H,24,25)(H,26,27)/f/h25-26H

InChI_3D 1S/C22H19FN4S/c1-28-22-26-20(16-7-9-18(23)10-8-16)21(27-22)17-11-12-24-19(13-17)25-14-15-5-3-2-4-6-15/h2-13H,14H2,1H3,(H,24,25)(H,26,27)

AuxInfo 1/1/N:21,1,2,3,6,7,4,5,8,9,10,12,11,22,15,13,14,16,19,17,18,20,27,23,26,24,25,28/E:(3,4)(5,6)(7,8)(9,10)/F:m/E:m/rA:47nCCCCCCCCCCCCCCCCCCCCCCNNNNFSHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d3;d4;s5;;;d10;s4d5;s10d11;d6s7;s8d9;s13;s14d17;s11;;;s15;s12d19;s17s20;s18d20;s19s22;s16;s20s21;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s21;s21;s21;s22;s22;s24;s26;/rC:1.7468,6.0105,0;2.6129,5.5105,0;.8779,5.5156,0;-2.6751,-.0661,0;-3.2141,-1.7153,0;2.6099,4.5053,0;.8749,4.5104,0;-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;-4.3826,-.4207,0;-.8083,-1.5889,0;0,-1,0;.8675,1.5027,0;.5008,-2.5426,0;.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;-5.3331,-.1101,0;1.0885,-3.3516,0;1.7483,6.5105,0;3.0462,5.7598,0;.446,5.7675,0;-2.3025,.2673,0;-3.1102,-2.2044,0;3.0429,4.2553,0;.4404,4.263,0;-3.7322,.7357,0;-4.5407,-1.738,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;.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 CHEMBL109028_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109028_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109028_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109028_t1.sdf

Formula	C₂₂H₁₉FN₄S
MW	390.48
InChIKey	AGENJCIJABIKKO-SPEPDGBUNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	47
Number_Heavy_Atoms	28
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	5.19
logP	5.6848
PSA	78.9
MR	112.726
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	71.89896
PM7_Total_Energy_ev	-4344.68526
PM7_Electronic_Energy_ev	-34469.2893
PM7_Dipole_Debye	3.52589
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.304
PM7_LUMO_Energy_ev	-0.66
PM7_COSMO_Area_square_ang	402.81
PM7_COSMO_Volue_cubic_ang	458.7
PM7_Electron_Affinity_ev	0.66
PM7_Ionization_Energy_ev	8.304
PM7_Energy_Gap_ev	7.644
PM7_Global_Hardness_ev	3.822
PM7_Global_Softness_ev	0.2616431187859759
PM7_Chemical_Potential_ev	-4.482
PM7_Electronigativity_ev	4.482
PM7_Back_Donation_Energy_ev	-0.9555
PM7_Electrophilicity_ev	2.6279858712715853
OPENEYE_Name	~{N}-benzyl-4-[5-(4-fluorophenyl)-2-methylsulfanyl-1~{H}-imidazol-4-yl]pyridin-2-amine
SMILES	c1ccc(cc1)CNc2cc(ccn2)c3c([nH]c(n3)SC)c4ccc(cc4)F
Canonical_SMILES	CSc1nc(c([nH]1)c1ccc(cc1)F)c1ccnc(c1)NCc1ccccc1
InChI	1/C22H19FN4S/c1-28-22-26-20(16-7-9-18(23)10-8-16)21(27-22)17-11-12-24-19(13-17)25-14-15-5-3-2-4-6-15/h2-13H,14H2,1H3,(H,24,25)(H,26,27)/f/h25-26H
InChI_3D	1S/C22H19FN4S/c1-28-22-26-20(16-7-9-18(23)10-8-16)21(27-22)17-11-12-24-19(13-17)25-14-15-5-3-2-4-6-15/h2-13H,14H2,1H3,(H,24,25)(H,26,27)
AuxInfo	1/1/N:21,1,2,3,6,7,4,5,8,9,10,12,11,22,15,13,14,16,19,17,18,20,27,23,26,24,25,28/E:(3,4)(5,6)(7,8)(9,10)/F:m/E:m/rA:47nCCCCCCCCCCCCCCCCCCCCCCNNNNFSHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d3;d4;s5;;;d10;s4d5;s10d11;d6s7;s8d9;s13;s14d17;s11;;;s15;s12d19;s17s20;s18d20;s19s22;s16;s20s21;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s21;s21;s21;s22;s22;s24;s26;/rC:1.7468,6.0105,0;2.6129,5.5105,0;.8779,5.5156,0;-2.6751,-.0661,0;-3.2141,-1.7153,0;2.6099,4.5053,0;.8749,4.5104,0;-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;-4.3826,-.4207,0;-.8083,-1.5889,0;0,-1,0;.8675,1.5027,0;.5008,-2.5426,0;.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;-5.3331,-.1101,0;1.0885,-3.3516,0;1.7483,6.5105,0;3.0462,5.7598,0;.446,5.7675,0;-2.3025,.2673,0;-3.1102,-2.2044,0;3.0429,4.2553,0;.4404,4.263,0;-3.7322,.7357,0;-4.5407,-1.738,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;.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	CHEMBL109028_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109028_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109028_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109028_t1.sdf