CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL107600_p0 (8117)

Formula C₁₆H₁₂F₃N₃O₂S

MW 367.35

InChIKey KCPPTAVUOWTXDZ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 37

Number_Heavy_Atoms 25

Number_Rings 3

Number_Bonds 39

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 5

HB_Donor 0

HB_Acceptor 4

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.84

logP 4.4374

PSA 73.23

MR 84.891

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -132.76812

PM7_Total_Energy_ev -4849.25907

PM7_Electronic_Energy_ev -32137.33446

PM7_Dipole_Debye 6.46595

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.917

PM7_LUMO_Energy_ev -1.461

PM7_COSMO_Area_square_ang 343.75

PM7_COSMO_Volue_cubic_ang 384.21

PM7_Electron_Affinity_ev 1.461

PM7_Ionization_Energy_ev 9.917

PM7_Energy_Gap_ev 8.456

PM7_Global_Hardness_ev 4.228

PM7_Global_Softness_ev 0.23651844843897823

PM7_Chemical_Potential_ev -5.689

PM7_Electronigativity_ev 5.689

PM7_Back_Donation_Energy_ev -1.057

PM7_Electrophilicity_ev 3.827426797540208

OPENEYE_Name 2-[1-(4-methylsulfonylphenyl)-4-(trifluoromethyl)imidazol-2-yl]pyridine

SMILES c1ccnc(c1)c2nc(cn2c3ccc(cc3)S(=O)(=O)C)C(F)(F)F

Canonical_SMILES FC(c1cn(c(n1)c1ccccn1)c1ccc(cc1)S(=O)(=O)C)(F)F

InChI 1/C16H12F3N3O2S/c1-25(23,24)12-7-5-11(6-8-12)22-10-14(16(17,18)19)21-15(22)13-4-2-3-9-20-13/h2-10H,1H3

InChI_3D 1S/C16H12F3N3O2S/c1-25(23,24)12-7-5-11(6-8-12)22-10-14(16(17,18)19)21-15(22)13-4-2-3-9-20-13/h2-10H,1H3

AuxInfo 1/0/N:15,1,2,7,3,4,5,6,8,9,10,11,12,13,14,16,22,23,24,17,18,19,20,21,25/E:(5,6)(7,8)(17,18,19)(23,24)/CRV:25.6/rA:37nCCCCCCCCCCCCCCCCNNNOOFFFSHHHHHHHHHHHH/rB:d1;;;d3;s4;s1;s2;;s3d4;s5d6;d7;d9;s12;;s13;d8s12;s13d14;s9s10s14;;;s16;s16;s16;s11s15d20d21;s1;s2;s3;s4;s5;s6;s7;s8;s9;s15;s15;s15;/rC:;-.8675,.4975,0;1.3211,4.6484,0;.1527,3.3658,0;.578,5.3254,0;-.5904,4.0428,0;.8675,.4975,0;-.8675,1.5027,0;2.8239,3.1991,0;1.1046,3.6721,0;-.3815,5.026,0;.8675,1.5027,0;3.3225,2.3322,0;1.735,2.0001,0;-1.7942,4.9602,0;4.3167,2.2248,0;0,2.0104,0;2.6492,1.5909,0;1.8439,2.9987,0;-.4473,6.4387,0;-1.86,6.3729,0;4.2092,1.2306,0;4.4241,3.219,0;5.3109,2.1173,0;-1.1208,5.6994,0;0,-.5,0;-1.3001,.2469,0;1.7977,4.7995,0;.0466,2.8772,0;.6862,5.8135,0;-1.0664,3.8896,0;1.3001,.2469,0;-1.3012,1.7514,0;3.0294,3.6549,0;-1.4246,4.6235,0;-2.1638,5.2969,0;-2.1309,4.5905,0;

Duplicates CHEMBL107600_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107600_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107600_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107600_p0.sdf

Formula	C₁₆H₁₂F₃N₃O₂S
MW	367.35
InChIKey	KCPPTAVUOWTXDZ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	37
Number_Heavy_Atoms	25
Number_Rings	3
Number_Bonds	39
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	5
HB_Donor	0
HB_Acceptor	4
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.84
logP	4.4374
PSA	73.23
MR	84.891
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-132.76812
PM7_Total_Energy_ev	-4849.25907
PM7_Electronic_Energy_ev	-32137.33446
PM7_Dipole_Debye	6.46595
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.917
PM7_LUMO_Energy_ev	-1.461
PM7_COSMO_Area_square_ang	343.75
PM7_COSMO_Volue_cubic_ang	384.21
PM7_Electron_Affinity_ev	1.461
PM7_Ionization_Energy_ev	9.917
PM7_Energy_Gap_ev	8.456
PM7_Global_Hardness_ev	4.228
PM7_Global_Softness_ev	0.23651844843897823
PM7_Chemical_Potential_ev	-5.689
PM7_Electronigativity_ev	5.689
PM7_Back_Donation_Energy_ev	-1.057
PM7_Electrophilicity_ev	3.827426797540208
OPENEYE_Name	2-[1-(4-methylsulfonylphenyl)-4-(trifluoromethyl)imidazol-2-yl]pyridine
SMILES	c1ccnc(c1)c2nc(cn2c3ccc(cc3)S(=O)(=O)C)C(F)(F)F
Canonical_SMILES	FC(c1cn(c(n1)c1ccccn1)c1ccc(cc1)S(=O)(=O)C)(F)F
InChI	1/C16H12F3N3O2S/c1-25(23,24)12-7-5-11(6-8-12)22-10-14(16(17,18)19)21-15(22)13-4-2-3-9-20-13/h2-10H,1H3
InChI_3D	1S/C16H12F3N3O2S/c1-25(23,24)12-7-5-11(6-8-12)22-10-14(16(17,18)19)21-15(22)13-4-2-3-9-20-13/h2-10H,1H3
AuxInfo	1/0/N:15,1,2,7,3,4,5,6,8,9,10,11,12,13,14,16,22,23,24,17,18,19,20,21,25/E:(5,6)(7,8)(17,18,19)(23,24)/CRV:25.6/rA:37nCCCCCCCCCCCCCCCCNNNOOFFFSHHHHHHHHHHHH/rB:d1;;;d3;s4;s1;s2;;s3d4;s5d6;d7;d9;s12;;s13;d8s12;s13d14;s9s10s14;;;s16;s16;s16;s11s15d20d21;s1;s2;s3;s4;s5;s6;s7;s8;s9;s15;s15;s15;/rC:;-.8675,.4975,0;1.3211,4.6484,0;.1527,3.3658,0;.578,5.3254,0;-.5904,4.0428,0;.8675,.4975,0;-.8675,1.5027,0;2.8239,3.1991,0;1.1046,3.6721,0;-.3815,5.026,0;.8675,1.5027,0;3.3225,2.3322,0;1.735,2.0001,0;-1.7942,4.9602,0;4.3167,2.2248,0;0,2.0104,0;2.6492,1.5909,0;1.8439,2.9987,0;-.4473,6.4387,0;-1.86,6.3729,0;4.2092,1.2306,0;4.4241,3.219,0;5.3109,2.1173,0;-1.1208,5.6994,0;0,-.5,0;-1.3001,.2469,0;1.7977,4.7995,0;.0466,2.8772,0;.6862,5.8135,0;-1.0664,3.8896,0;1.3001,.2469,0;-1.3012,1.7514,0;3.0294,3.6549,0;-1.4246,4.6235,0;-2.1638,5.2969,0;-2.1309,4.5905,0;
Duplicates	CHEMBL107600_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107600_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107600_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107600_p0.sdf