CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL110420_t1 (11268)

Formula C₁₆H₁₄FN₃OS

MW 315.37

InChIKey QQIZWVLDIMUPCZ-GPQMBLKYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 36

Number_Heavy_Atoms 22

Number_Rings 3

Number_Bonds 38

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 3.06

logP 3.3034

PSA 75.98

MR 86.6607

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -4.77583

PM7_Total_Energy_ev -3649.82738

PM7_Electronic_Energy_ev -25335.9541

PM7_Dipole_Debye 5.28287

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.529

PM7_LUMO_Energy_ev -0.56

PM7_COSMO_Area_square_ang 317.15

PM7_COSMO_Volue_cubic_ang 358.22

PM7_Electron_Affinity_ev 0.56

PM7_Ionization_Energy_ev 8.529

PM7_Energy_Gap_ev 7.969

PM7_Global_Hardness_ev 3.9845

PM7_Global_Softness_ev 0.25097251850922325

PM7_Chemical_Potential_ev -4.5445

PM7_Electronigativity_ev 4.5445

PM7_Back_Donation_Energy_ev -0.996125

PM7_Electrophilicity_ev 2.5916024909022464

OPENEYE_Name 4-[5-(4-fluorophenyl)-1-methyl-2-methylsulfanyl-imidazol-4-yl]-1~{H}-pyridin-2-one

SMILES c1cc(ccc1c2c(nc(n2C)SC)c3cc[nH]c(=O)c3)F

Canonical_SMILES CSc1nc(c(n1C)c1ccc(cc1)F)c1cc[nH]c(=O)c1

InChI 1/C16H14FN3OS/c1-20-15(10-3-5-12(17)6-4-10)14(19-16(20)22-2)11-7-8-18-13(21)9-11/h3-9H,1-2H3,(H,18,21)/f/h18H

InChI_3D 1S/C16H14FN3OS/c1-20-15(10-3-5-12(17)6-4-10)14(19-16(20)22-2)11-7-8-18-13(21)9-11/h3-9H,1-2H3,(H,18,21)

AuxInfo 1/1/N:15,16,1,2,3,4,5,7,6,8,9,10,13,11,12,14,21,17,18,19,20,22/E:(3,4)(5,6)/F:m/E:m/rA:36nCCCCCCCCCCCCCCCCNNNOFSHHHHHHHHHHHHHH/rB:;d1;s2;;;d5;s1d2;s5d6;s3d4;s9;s8d11;s6;;;;s7s13;s11d14;s12s14s15;d13;s10;s14s16;s1;s2;s3;s4;s5;s6;s7;s15;s15;s15;s16;s16;s16;s17;/rC:2.6751,-.0661,0;3.2141,-1.7153,0;3.6305,.2461,0;4.1695,-1.403,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;2.4717,-1.0452,0;;4.3826,-.4207,0;0,-1,0;.8083,-1.5889,0;.8675,1.5027,0;-.5008,-2.5426,0;1.0938,-3.349,0;-.6818,-4.2652,0;0,2.0104,0;-.8094,-1.5897,0;.5037,-2.5416,0;1.735,2.0001,0;5.3331,-.1101,0;-1.0885,-3.3516,0;2.3025,.2673,0;3.1102,-2.2044,0;3.7322,.7357,0;4.5407,-1.738,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;.6901,-3.644,0;1.4975,-3.0539,0;1.3888,-3.7526,0;-1.1386,-4.4685,0;-.4784,-4.7219,0;-.225,-4.0618,0;0,2.5104,0;

Duplicates CHEMBL110420_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110420_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110420_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110420_t1.sdf

Formula	C₁₆H₁₄FN₃OS
MW	315.37
InChIKey	QQIZWVLDIMUPCZ-GPQMBLKYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	36
Number_Heavy_Atoms	22
Number_Rings	3
Number_Bonds	38
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	3.06
logP	3.3034
PSA	75.98
MR	86.6607
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-4.77583
PM7_Total_Energy_ev	-3649.82738
PM7_Electronic_Energy_ev	-25335.9541
PM7_Dipole_Debye	5.28287
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.529
PM7_LUMO_Energy_ev	-0.56
PM7_COSMO_Area_square_ang	317.15
PM7_COSMO_Volue_cubic_ang	358.22
PM7_Electron_Affinity_ev	0.56
PM7_Ionization_Energy_ev	8.529
PM7_Energy_Gap_ev	7.969
PM7_Global_Hardness_ev	3.9845
PM7_Global_Softness_ev	0.25097251850922325
PM7_Chemical_Potential_ev	-4.5445
PM7_Electronigativity_ev	4.5445
PM7_Back_Donation_Energy_ev	-0.996125
PM7_Electrophilicity_ev	2.5916024909022464
OPENEYE_Name	4-[5-(4-fluorophenyl)-1-methyl-2-methylsulfanyl-imidazol-4-yl]-1~{H}-pyridin-2-one
SMILES	c1cc(ccc1c2c(nc(n2C)SC)c3cc[nH]c(=O)c3)F
Canonical_SMILES	CSc1nc(c(n1C)c1ccc(cc1)F)c1cc[nH]c(=O)c1
InChI	1/C16H14FN3OS/c1-20-15(10-3-5-12(17)6-4-10)14(19-16(20)22-2)11-7-8-18-13(21)9-11/h3-9H,1-2H3,(H,18,21)/f/h18H
InChI_3D	1S/C16H14FN3OS/c1-20-15(10-3-5-12(17)6-4-10)14(19-16(20)22-2)11-7-8-18-13(21)9-11/h3-9H,1-2H3,(H,18,21)
AuxInfo	1/1/N:15,16,1,2,3,4,5,7,6,8,9,10,13,11,12,14,21,17,18,19,20,22/E:(3,4)(5,6)/F:m/E:m/rA:36nCCCCCCCCCCCCCCCCNNNOFSHHHHHHHHHHHHHH/rB:;d1;s2;;;d5;s1d2;s5d6;s3d4;s9;s8d11;s6;;;;s7s13;s11d14;s12s14s15;d13;s10;s14s16;s1;s2;s3;s4;s5;s6;s7;s15;s15;s15;s16;s16;s16;s17;/rC:2.6751,-.0661,0;3.2141,-1.7153,0;3.6305,.2461,0;4.1695,-1.403,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;2.4717,-1.0452,0;;4.3826,-.4207,0;0,-1,0;.8083,-1.5889,0;.8675,1.5027,0;-.5008,-2.5426,0;1.0938,-3.349,0;-.6818,-4.2652,0;0,2.0104,0;-.8094,-1.5897,0;.5037,-2.5416,0;1.735,2.0001,0;5.3331,-.1101,0;-1.0885,-3.3516,0;2.3025,.2673,0;3.1102,-2.2044,0;3.7322,.7357,0;4.5407,-1.738,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;.6901,-3.644,0;1.4975,-3.0539,0;1.3888,-3.7526,0;-1.1386,-4.4685,0;-.4784,-4.7219,0;-.225,-4.0618,0;0,2.5104,0;
Duplicates	CHEMBL110420_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110420_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110420_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110420_t1.sdf