CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL110262_t1 (11089)

Formula C₂₁H₁₅F₂N₃S

MW 379.43

InChIKey NIEDJOSRFLXSRA-LNNLXFCONA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 42

Number_Heavy_Atoms 27

Number_Rings 4

Number_Bonds 45

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 1

XLogP3 0

XLogP 5.6

logP 5.7092

PSA 66.87

MR 103.379

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 27.18653

PM7_Total_Energy_ev -4447.23933

PM7_Electronic_Energy_ev -31668.58005

PM7_Dipole_Debye 6.00728

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.725

PM7_LUMO_Energy_ev -0.908

PM7_COSMO_Area_square_ang 382.89

PM7_COSMO_Volue_cubic_ang 429.62

PM7_Electron_Affinity_ev 0.908

PM7_Ionization_Energy_ev 8.725

PM7_Energy_Gap_ev 7.817

PM7_Global_Hardness_ev 3.9085

PM7_Global_Softness_ev 0.2558526288857618

PM7_Chemical_Potential_ev -4.8165

PM7_Electronigativity_ev 4.8165

PM7_Back_Donation_Energy_ev -0.977125

PM7_Electrophilicity_ev 2.9677206409108354

OPENEYE_Name 4-[2-benzylsulfanyl-5-(4-fluorophenyl)-1~{H}-imidazol-4-yl]-2-fluoro-pyridine

SMILES c1ccc(cc1)CSc2[nH]c(c(n2)c3ccnc(c3)F)c4ccc(cc4)F

Canonical_SMILES Fc1nccc(c1)c1nc([nH]c1c1ccc(cc1)F)SCc1ccccc1

InChI 1/C21H15F2N3S/c22-17-8-6-15(7-9-17)19-20(16-10-11-24-18(23)12-16)26-21(25-19)27-13-14-4-2-1-3-5-14/h1-12H,13H2,(H,25,26)/f/h25H

InChI_3D 1S/C21H15F2N3S/c22-17-8-6-15(7-9-17)19-20(16-10-11-24-18(23)12-16)26-21(25-19)27-13-14-4-2-1-3-5-14/h1-12H,13H2,(H,25,26)

AuxInfo 1/1/N:1,2,3,6,7,4,5,8,9,10,12,11,21,15,13,14,16,19,17,18,20,25,26,22,23,24,27/E:(2,3)(4,5)(6,7)(8,9)/F:m/E:m/rA:42nCCCCCCCCCCCCCCCCCCCCCNNNFFSHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d3;d4;s5;;;d10;s4d5;s10d11;d6s7;s8d9;s13;s14d17;s11;;s15;s12d19;s17s20;s18d20;s16;s19;s20s21;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s21;s21;s23;/rC:.5426,-7.0153,0;-.4522,-6.9136,0;1.1328,-6.208,0;2.6751,-.0661,0;3.2141,-1.7153,0;-.8611,-5.9953,0;.7239,-5.2897,0;3.6305,.2461,0;4.1695,-1.403,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;2.4717,-1.0452,0;;-.2751,-5.1787,0;4.3826,-.4207,0;.8083,-1.5889,0;0,-1,0;.8675,1.5027,0;-.5008,-2.5426,0;-.6818,-4.2652,0;0,2.0104,0;.5037,-2.5416,0;-.8094,-1.5897,0;5.3331,-.1101,0;1.735,2.0001,0;-1.0885,-3.3516,0;.746,-7.4721,0;-.7455,-7.3186,0;1.63,-6.2609,0;2.3025,.2673,0;3.1102,-2.2044,0;-1.3585,-5.9446,0;1.019,-4.886,0;3.7322,.7357,0;4.5407,-1.738,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;-1.1386,-4.4685,0;-.225,-4.0618,0;.7987,-2.9453,0;

Duplicates CHEMBL110262_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110262_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110262_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110262_t1.sdf

Formula	C₂₁H₁₅F₂N₃S
MW	379.43
InChIKey	NIEDJOSRFLXSRA-LNNLXFCONA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	42
Number_Heavy_Atoms	27
Number_Rings	4
Number_Bonds	45
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	1
XLogP3	0
XLogP	5.6
logP	5.7092
PSA	66.87
MR	103.379
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	27.18653
PM7_Total_Energy_ev	-4447.23933
PM7_Electronic_Energy_ev	-31668.58005
PM7_Dipole_Debye	6.00728
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.725
PM7_LUMO_Energy_ev	-0.908
PM7_COSMO_Area_square_ang	382.89
PM7_COSMO_Volue_cubic_ang	429.62
PM7_Electron_Affinity_ev	0.908
PM7_Ionization_Energy_ev	8.725
PM7_Energy_Gap_ev	7.817
PM7_Global_Hardness_ev	3.9085
PM7_Global_Softness_ev	0.2558526288857618
PM7_Chemical_Potential_ev	-4.8165
PM7_Electronigativity_ev	4.8165
PM7_Back_Donation_Energy_ev	-0.977125
PM7_Electrophilicity_ev	2.9677206409108354
OPENEYE_Name	4-[2-benzylsulfanyl-5-(4-fluorophenyl)-1~{H}-imidazol-4-yl]-2-fluoro-pyridine
SMILES	c1ccc(cc1)CSc2[nH]c(c(n2)c3ccnc(c3)F)c4ccc(cc4)F
Canonical_SMILES	Fc1nccc(c1)c1nc([nH]c1c1ccc(cc1)F)SCc1ccccc1
InChI	1/C21H15F2N3S/c22-17-8-6-15(7-9-17)19-20(16-10-11-24-18(23)12-16)26-21(25-19)27-13-14-4-2-1-3-5-14/h1-12H,13H2,(H,25,26)/f/h25H
InChI_3D	1S/C21H15F2N3S/c22-17-8-6-15(7-9-17)19-20(16-10-11-24-18(23)12-16)26-21(25-19)27-13-14-4-2-1-3-5-14/h1-12H,13H2,(H,25,26)
AuxInfo	1/1/N:1,2,3,6,7,4,5,8,9,10,12,11,21,15,13,14,16,19,17,18,20,25,26,22,23,24,27/E:(2,3)(4,5)(6,7)(8,9)/F:m/E:m/rA:42nCCCCCCCCCCCCCCCCCCCCCNNNFFSHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d3;d4;s5;;;d10;s4d5;s10d11;d6s7;s8d9;s13;s14d17;s11;;s15;s12d19;s17s20;s18d20;s16;s19;s20s21;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s21;s21;s23;/rC:.5426,-7.0153,0;-.4522,-6.9136,0;1.1328,-6.208,0;2.6751,-.0661,0;3.2141,-1.7153,0;-.8611,-5.9953,0;.7239,-5.2897,0;3.6305,.2461,0;4.1695,-1.403,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;2.4717,-1.0452,0;;-.2751,-5.1787,0;4.3826,-.4207,0;.8083,-1.5889,0;0,-1,0;.8675,1.5027,0;-.5008,-2.5426,0;-.6818,-4.2652,0;0,2.0104,0;.5037,-2.5416,0;-.8094,-1.5897,0;5.3331,-.1101,0;1.735,2.0001,0;-1.0885,-3.3516,0;.746,-7.4721,0;-.7455,-7.3186,0;1.63,-6.2609,0;2.3025,.2673,0;3.1102,-2.2044,0;-1.3585,-5.9446,0;1.019,-4.886,0;3.7322,.7357,0;4.5407,-1.738,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;-1.1386,-4.4685,0;-.225,-4.0618,0;.7987,-2.9453,0;
Duplicates	CHEMBL110262_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110262_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110262_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110262_t1.sdf