CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5187997 (2529937)

Formula C₁₈H₂₀F₃N₃O₃S

MW 415.43

InChIKey FUYWAGGJEBKYGG-QWOVJGMINA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 48

Number_Heavy_Atoms 28

Number_Rings 3

Number_Bonds 50

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 6

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 3.51

logP 4.9514

PSA 89.44

MR 97.7202

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -214.78316

PM7_Total_Energy_ev -5499.14059

PM7_Electronic_Energy_ev -39099.65182

PM7_Dipole_Debye 5.08159

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.695

PM7_LUMO_Energy_ev -1.252

PM7_COSMO_Area_square_ang 395.27

PM7_COSMO_Volue_cubic_ang 442.63

PM7_Electron_Affinity_ev 1.252

PM7_Ionization_Energy_ev 9.695

PM7_Energy_Gap_ev 8.443

PM7_Global_Hardness_ev 4.2215

PM7_Global_Softness_ev 0.23688262465948123

PM7_Chemical_Potential_ev -5.4735

PM7_Electronigativity_ev 5.4735

PM7_Back_Donation_Energy_ev -1.055375

PM7_Electrophilicity_ev 3.5484072308421175

OPENEYE_Name ~{N}-(4-cyclohexylsulfonylphenyl)-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide

SMILES c1cc(ccc1NC(=O)c2cc(nn2C)C(F)(F)F)S(=O)(=O)C3CCCCC3

Canonical_SMILES O=C(c1cc(nn1C)C(F)(F)F)Nc1ccc(cc1)S(=O)(=O)C1CCCCC1

InChI 1/C18H20F3N3O3S/c1-24-15(11-16(23-24)18(19,20)21)17(25)22-12-7-9-14(10-8-12)28(26,27)13-5-3-2-4-6-13/h7-11,13H,2-6H2,1H3,(H,22,25)/f/h22H

InChI_3D 1S/C18H20F3N3O3S/c1-24-15(11-16(23-24)18(19,20)21)17(25)22-12-7-9-14(10-8-12)28(26,27)13-5-3-2-4-6-13/h7-11,13H,2-6H2,1H3,(H,22,25)

AuxInfo 1/1/N:17,11,12,13,14,15,1,2,3,4,5,6,16,7,8,9,10,18,25,26,27,21,19,20,22,23,24,28/E:(3,4)(5,6)(7,8)(9,10)(19,20,21)(26,27)/F:m/E:m/CRV:28.6/rA:48nCCCCCCCCCCCCCCCCCCNNNOOOFFFSHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;s1d2;s3d4;d5;s5;s8;;s11;s11;s12;s13;s14s15;;s9;d9;s8s17s19;s6s10;d10;;;s18;s18;s18;s7s16d23d24;s1;s2;s3;s4;s5;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s17;s17;s21;/rC:4.1641,-1.4099,0;2.7593,-2.428,0;4.754,-2.2238,0;3.3491,-3.242,0;;3.1698,-1.5161,0;4.3495,-3.144,0;1.0015,0,0;-.3065,.9518,0;1.5883,-.8097,0;5.8166,-7.3758,0;4.9877,-6.8164,0;6.7181,-6.9429,0;5.061,-5.8138,0;6.7914,-5.9403,0;5.9632,-5.3707,0;2.2648,1.2595,0;-1.2577,1.2604,0;.5008,1.5426,0;1.3133,.9518,0;2.583,-.7064,0;1.1805,-1.7228,0;5.746,-3.3669,0;4.1266,-4.5405,0;-1.5663,.3092,0;-.9491,2.2116,0;-2.2089,1.5691,0;4.9363,-3.9537,0;4.3674,-.9531,0;2.2619,-2.479,0;5.2512,-2.1707,0;3.1439,-3.6979,0;-.2944,-.4041,0;6.1088,-7.7815,0;5.4685,-7.7347,0;4.7838,-7.2729,0;4.5028,-6.6943,0;7.2155,-6.8927,0;6.8534,-7.4242,0;4.5637,-5.8655,0;4.9228,-5.3333,0;6.998,-5.485,0;7.2759,-6.0638,0;6.3124,-5.0129,0;2.4186,.7837,0;2.1109,1.7352,0;2.7405,1.4133,0;2.7869,-.2499,0;

Duplicates CHEMBL5187997

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187997.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187997.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187997.sdf

Formula	C₁₈H₂₀F₃N₃O₃S
MW	415.43
InChIKey	FUYWAGGJEBKYGG-QWOVJGMINA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	48
Number_Heavy_Atoms	28
Number_Rings	3
Number_Bonds	50
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	6
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	3.51
logP	4.9514
PSA	89.44
MR	97.7202
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-214.78316
PM7_Total_Energy_ev	-5499.14059
PM7_Electronic_Energy_ev	-39099.65182
PM7_Dipole_Debye	5.08159
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.695
PM7_LUMO_Energy_ev	-1.252
PM7_COSMO_Area_square_ang	395.27
PM7_COSMO_Volue_cubic_ang	442.63
PM7_Electron_Affinity_ev	1.252
PM7_Ionization_Energy_ev	9.695
PM7_Energy_Gap_ev	8.443
PM7_Global_Hardness_ev	4.2215
PM7_Global_Softness_ev	0.23688262465948123
PM7_Chemical_Potential_ev	-5.4735
PM7_Electronigativity_ev	5.4735
PM7_Back_Donation_Energy_ev	-1.055375
PM7_Electrophilicity_ev	3.5484072308421175
OPENEYE_Name	~{N}-(4-cyclohexylsulfonylphenyl)-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide
SMILES	c1cc(ccc1NC(=O)c2cc(nn2C)C(F)(F)F)S(=O)(=O)C3CCCCC3
Canonical_SMILES	O=C(c1cc(nn1C)C(F)(F)F)Nc1ccc(cc1)S(=O)(=O)C1CCCCC1
InChI	1/C18H20F3N3O3S/c1-24-15(11-16(23-24)18(19,20)21)17(25)22-12-7-9-14(10-8-12)28(26,27)13-5-3-2-4-6-13/h7-11,13H,2-6H2,1H3,(H,22,25)/f/h22H
InChI_3D	1S/C18H20F3N3O3S/c1-24-15(11-16(23-24)18(19,20)21)17(25)22-12-7-9-14(10-8-12)28(26,27)13-5-3-2-4-6-13/h7-11,13H,2-6H2,1H3,(H,22,25)
AuxInfo	1/1/N:17,11,12,13,14,15,1,2,3,4,5,6,16,7,8,9,10,18,25,26,27,21,19,20,22,23,24,28/E:(3,4)(5,6)(7,8)(9,10)(19,20,21)(26,27)/F:m/E:m/CRV:28.6/rA:48nCCCCCCCCCCCCCCCCCCNNNOOOFFFSHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;s1d2;s3d4;d5;s5;s8;;s11;s11;s12;s13;s14s15;;s9;d9;s8s17s19;s6s10;d10;;;s18;s18;s18;s7s16d23d24;s1;s2;s3;s4;s5;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s17;s17;s21;/rC:4.1641,-1.4099,0;2.7593,-2.428,0;4.754,-2.2238,0;3.3491,-3.242,0;;3.1698,-1.5161,0;4.3495,-3.144,0;1.0015,0,0;-.3065,.9518,0;1.5883,-.8097,0;5.8166,-7.3758,0;4.9877,-6.8164,0;6.7181,-6.9429,0;5.061,-5.8138,0;6.7914,-5.9403,0;5.9632,-5.3707,0;2.2648,1.2595,0;-1.2577,1.2604,0;.5008,1.5426,0;1.3133,.9518,0;2.583,-.7064,0;1.1805,-1.7228,0;5.746,-3.3669,0;4.1266,-4.5405,0;-1.5663,.3092,0;-.9491,2.2116,0;-2.2089,1.5691,0;4.9363,-3.9537,0;4.3674,-.9531,0;2.2619,-2.479,0;5.2512,-2.1707,0;3.1439,-3.6979,0;-.2944,-.4041,0;6.1088,-7.7815,0;5.4685,-7.7347,0;4.7838,-7.2729,0;4.5028,-6.6943,0;7.2155,-6.8927,0;6.8534,-7.4242,0;4.5637,-5.8655,0;4.9228,-5.3333,0;6.998,-5.485,0;7.2759,-6.0638,0;6.3124,-5.0129,0;2.4186,.7837,0;2.1109,1.7352,0;2.7405,1.4133,0;2.7869,-.2499,0;
Duplicates	CHEMBL5187997
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187997.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187997.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187997.sdf