CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI8983 (4030)

Formula C₁₇H₁₂F₄N₂O₂S

MW 384.35

InChIKey JHBIMJKLBUMNAU-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 38

Number_Heavy_Atoms 26

Number_Rings 3

Number_Bonds 40

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 4

HB_Donor 0

HB_Acceptor 3

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 3.84

logP 5.1815

PSA 60.34

MR 87.054

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -179.08684

PM7_Total_Energy_ev -5251.2903

PM7_Electronic_Energy_ev -34342.65785

PM7_Dipole_Debye 5.77713

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.04

PM7_LUMO_Energy_ev -1.498

PM7_COSMO_Area_square_ang 355.2

PM7_COSMO_Volue_cubic_ang 397.43

PM7_Electron_Affinity_ev 1.498

PM7_Ionization_Energy_ev 10.04

PM7_Energy_Gap_ev 8.542

PM7_Global_Hardness_ev 4.271

PM7_Global_Softness_ev 0.23413720440177943

PM7_Chemical_Potential_ev -5.769

PM7_Electronigativity_ev 5.769

PM7_Back_Donation_Energy_ev -1.06775

PM7_Electrophilicity_ev 3.8962024116132055

OPENEYE_Name 5-(4-fluorophenyl)-1-(4-methylsulfonylphenyl)-3-(trifluoromethyl)pyrazole

SMILES c1cc(ccc1c2cc(nn2c3ccc(cc3)S(=O)(=O)C)C(F)(F)F)F

Canonical_SMILES Fc1ccc(cc1)c1cc(nn1c1ccc(cc1)S(=O)(=O)C)C(F)(F)F

InChI 1/C17H12F4N2O2S/c1-26(24,25)14-8-6-13(7-9-14)23-15(10-16(22-23)17(19,20)21)11-2-4-12(18)5-3-11/h2-10H,1H3

InChI_3D 1S/C17H12F4N2O2S/c1-26(24,25)14-8-6-13(7-9-14)23-15(10-16(22-23)17(19,20)21)11-2-4-12(18)5-3-11/h2-10H,1H3

AuxInfo 1/0/N:16,1,2,5,6,3,4,7,8,9,10,12,11,13,14,15,17,22,23,24,25,18,19,20,21,26/E:(2,3)(4,5)(6,7)(8,9)(19,20,21)(24,25)/CRV:26.6/rA:38nCCCCCCCCCCCCCCCCCNNOOFFFFSHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;;s1d2;s3d4;s5d6;s7d8;d9s10;s9;;s15;d15;s11s14s18;;;s12;s17;s17;s17;s13s16d20d21;s1;s2;s3;s4;s5;s6;s7;s8;s9;s16;s16;s16;/rC:3.0228,-1.3108,0;1.6179,-2.3289,0;2.4712,2.238,0;3.0051,.5871,0;3.6126,-2.1247,0;2.2078,-3.1429,0;3.4277,2.5473,0;3.9615,.8964,0;;2.0284,-1.417,0;2.2648,1.2595,0;3.2081,-3.0449,0;4.1777,1.8781,0;1.0015,0,0;-.3065,.9518,0;6.0806,2.4934,0;-1.2577,1.2604,0;.5008,1.5426,0;1.3133,.9518,0;4.8215,3.1372,0;5.4368,1.2342,0;3.7949,-3.8546,0;-1.5663,.3092,0;-.9491,2.2116,0;-2.2089,1.5691,0;5.1291,2.1857,0;3.226,-.854,0;1.1205,-2.3799,0;2.0996,2.5725,0;2.8997,.0984,0;4.1098,-2.0716,0;2.0025,-3.5988,0;3.5309,3.0365,0;4.3316,.5602,0;-.2944,-.4041,0;5.9268,2.9692,0;6.2345,2.0177,0;6.5564,2.6473,0;

Duplicates ChEBI8983

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/ChEBI8983.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/ChEBI8983.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/ChEBI8983.sdf

Formula	C₁₇H₁₂F₄N₂O₂S
MW	384.35
InChIKey	JHBIMJKLBUMNAU-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	38
Number_Heavy_Atoms	26
Number_Rings	3
Number_Bonds	40
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	4
HB_Donor	0
HB_Acceptor	3
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	3.84
logP	5.1815
PSA	60.34
MR	87.054
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-179.08684
PM7_Total_Energy_ev	-5251.2903
PM7_Electronic_Energy_ev	-34342.65785
PM7_Dipole_Debye	5.77713
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.04
PM7_LUMO_Energy_ev	-1.498
PM7_COSMO_Area_square_ang	355.2
PM7_COSMO_Volue_cubic_ang	397.43
PM7_Electron_Affinity_ev	1.498
PM7_Ionization_Energy_ev	10.04
PM7_Energy_Gap_ev	8.542
PM7_Global_Hardness_ev	4.271
PM7_Global_Softness_ev	0.23413720440177943
PM7_Chemical_Potential_ev	-5.769
PM7_Electronigativity_ev	5.769
PM7_Back_Donation_Energy_ev	-1.06775
PM7_Electrophilicity_ev	3.8962024116132055
OPENEYE_Name	5-(4-fluorophenyl)-1-(4-methylsulfonylphenyl)-3-(trifluoromethyl)pyrazole
SMILES	c1cc(ccc1c2cc(nn2c3ccc(cc3)S(=O)(=O)C)C(F)(F)F)F
Canonical_SMILES	Fc1ccc(cc1)c1cc(nn1c1ccc(cc1)S(=O)(=O)C)C(F)(F)F
InChI	1/C17H12F4N2O2S/c1-26(24,25)14-8-6-13(7-9-14)23-15(10-16(22-23)17(19,20)21)11-2-4-12(18)5-3-11/h2-10H,1H3
InChI_3D	1S/C17H12F4N2O2S/c1-26(24,25)14-8-6-13(7-9-14)23-15(10-16(22-23)17(19,20)21)11-2-4-12(18)5-3-11/h2-10H,1H3
AuxInfo	1/0/N:16,1,2,5,6,3,4,7,8,9,10,12,11,13,14,15,17,22,23,24,25,18,19,20,21,26/E:(2,3)(4,5)(6,7)(8,9)(19,20,21)(24,25)/CRV:26.6/rA:38nCCCCCCCCCCCCCCCCCNNOOFFFFSHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;;s1d2;s3d4;s5d6;s7d8;d9s10;s9;;s15;d15;s11s14s18;;;s12;s17;s17;s17;s13s16d20d21;s1;s2;s3;s4;s5;s6;s7;s8;s9;s16;s16;s16;/rC:3.0228,-1.3108,0;1.6179,-2.3289,0;2.4712,2.238,0;3.0051,.5871,0;3.6126,-2.1247,0;2.2078,-3.1429,0;3.4277,2.5473,0;3.9615,.8964,0;;2.0284,-1.417,0;2.2648,1.2595,0;3.2081,-3.0449,0;4.1777,1.8781,0;1.0015,0,0;-.3065,.9518,0;6.0806,2.4934,0;-1.2577,1.2604,0;.5008,1.5426,0;1.3133,.9518,0;4.8215,3.1372,0;5.4368,1.2342,0;3.7949,-3.8546,0;-1.5663,.3092,0;-.9491,2.2116,0;-2.2089,1.5691,0;5.1291,2.1857,0;3.226,-.854,0;1.1205,-2.3799,0;2.0996,2.5725,0;2.8997,.0984,0;4.1098,-2.0716,0;2.0025,-3.5988,0;3.5309,3.0365,0;4.3316,.5602,0;-.2944,-.4041,0;5.9268,2.9692,0;6.2345,2.0177,0;6.5564,2.6473,0;
Duplicates	ChEBI8983
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/ChEBI8983.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/ChEBI8983.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/ChEBI8983.sdf