CompChem-Database: compound details

CompChem-Database: details for selected entry

DB16320 (12997)

Formula C₂₁H₁₉F₃N₂O₄S

MW 452.45

InChIKey ZUMNJDGBYXHASJ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 50

Number_Heavy_Atoms 31

Number_Rings 3

Number_Bonds 52

Rotat_Bonds 7

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 6

HB_Donor 0

HB_Acceptor 4

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 3.91

logP 5.2833

PSA 86.64

MR 108.163

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -227.34301

PM7_Total_Energy_ev -5962.50056

PM7_Electronic_Energy_ev -44379.27245

PM7_Dipole_Debye 7.77252

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.874

PM7_LUMO_Energy_ev -1.032

PM7_COSMO_Area_square_ang 438.82

PM7_COSMO_Volue_cubic_ang 492.64

PM7_Electron_Affinity_ev 1.032

PM7_Ionization_Energy_ev 9.874

PM7_Energy_Gap_ev 8.842

PM7_Global_Hardness_ev 4.421

PM7_Global_Softness_ev 0.2261931689662972

PM7_Chemical_Potential_ev -5.453

PM7_Electronigativity_ev 5.453

PM7_Back_Donation_Energy_ev -1.10525

PM7_Electrophilicity_ev 3.362950576792581

OPENEYE_Name ethyl 2-[5-[4-(3-methylsulfonylphenyl)phenyl]-3-(trifluoromethyl)pyrazol-1-yl]acetate

SMILES c1cc(cc(c1)S(=O)(=O)C)c2ccc(cc2)c3cc(nn3CC(=O)OCC)C(F)(F)F

Canonical_SMILES CCOC(=O)Cn1nc(cc1c1ccc(cc1)c1cccc(c1)S(=O)(=O)C)C(F)(F)F

InChI 1/C21H19F3N2O4S/c1-3-30-20(27)13-26-18(12-19(25-26)21(22,23)24)15-9-7-14(8-10-15)16-5-4-6-17(11-16)31(2,28)29/h4-12H,3,13H2,1-2H3

InChI_3D 1S/C21H19F3N2O4S/c1-3-30-20(27)13-26-18(12-19(25-26)21(22,23)24)15-9-7-14(8-10-15)16-5-4-6-17(11-16)31(2,28)29/h4-12H,3,13H2,1-2H3

AuxInfo 1/0/N:17,18,20,1,2,7,3,4,5,6,8,9,19,10,11,12,13,14,15,16,21,28,29,30,22,23,24,25,26,27,31/E:(7,8)(9,10)(22,23,24)(28,29)/CRV:31.6/rA:50nCCCCCCCCCCCCCCCCCCCCCNNOOOOFFFSHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;s4;s1;;;s3d4;s5d6;s2d8s10;d7s8;d9s11;s9;;;;s16;s17;s15;d15;s14s19s22;d16;;;s16s20;s21;s21;s21;s13s18d25d26;s1;s2;s3;s4;s5;s6;s7;s8;s9;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;/rC:4.94,-3.9526,0;4.3497,-3.1454,0;1.7737,-2.5438,0;3.1785,-1.5257,0;1.1838,-1.7299,0;2.5887,-.7118,0;4.5314,-4.871,0;2.9462,-4.1657,0;;2.768,-2.4376,0;1.5883,-.8097,0;3.3548,-3.2473,0;3.5324,-4.9822,0;1.0015,0,0;-.3065,.9518,0;3.2163,1.5672,0;5.3285,3.1604,0;2.7194,-6.8095,0;2.2648,1.2595,0;4.377,2.8527,0;-1.2577,1.2604,0;.5008,1.5426,0;1.3133,.9518,0;3.9585,.897,0;4.0395,-6.3024,0;2.2123,-5.4894,0;3.4256,2.545,0;-1.5663,.3092,0;-.9491,2.2116,0;-2.2089,1.5691,0;3.1259,-5.8959,0;5.4372,-3.8995,0;4.5529,-2.6886,0;1.5704,-3.0006,0;3.6759,-1.4748,0;.6866,-1.783,0;2.7939,-.2558,0;4.8266,-5.2746,0;2.4488,-4.2166,0;-.2944,-.4041,0;5.4824,2.6846,0;5.1747,3.6361,0;5.8043,3.3142,0;3.1762,-7.0128,0;2.2626,-6.6063,0;2.5161,-7.2663,0;2.4186,.7837,0;2.1109,1.7352,0;4.5309,2.377,0;4.2232,3.3285,0;

Duplicates DB16320

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/DB16320.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/DB16320.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/DB16320.sdf

Formula	C₂₁H₁₉F₃N₂O₄S
MW	452.45
InChIKey	ZUMNJDGBYXHASJ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	50
Number_Heavy_Atoms	31
Number_Rings	3
Number_Bonds	52
Rotat_Bonds	7
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	6
HB_Donor	0
HB_Acceptor	4
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	3.91
logP	5.2833
PSA	86.64
MR	108.163
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-227.34301
PM7_Total_Energy_ev	-5962.50056
PM7_Electronic_Energy_ev	-44379.27245
PM7_Dipole_Debye	7.77252
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.874
PM7_LUMO_Energy_ev	-1.032
PM7_COSMO_Area_square_ang	438.82
PM7_COSMO_Volue_cubic_ang	492.64
PM7_Electron_Affinity_ev	1.032
PM7_Ionization_Energy_ev	9.874
PM7_Energy_Gap_ev	8.842
PM7_Global_Hardness_ev	4.421
PM7_Global_Softness_ev	0.2261931689662972
PM7_Chemical_Potential_ev	-5.453
PM7_Electronigativity_ev	5.453
PM7_Back_Donation_Energy_ev	-1.10525
PM7_Electrophilicity_ev	3.362950576792581
OPENEYE_Name	ethyl 2-[5-[4-(3-methylsulfonylphenyl)phenyl]-3-(trifluoromethyl)pyrazol-1-yl]acetate
SMILES	c1cc(cc(c1)S(=O)(=O)C)c2ccc(cc2)c3cc(nn3CC(=O)OCC)C(F)(F)F
Canonical_SMILES	CCOC(=O)Cn1nc(cc1c1ccc(cc1)c1cccc(c1)S(=O)(=O)C)C(F)(F)F
InChI	1/C21H19F3N2O4S/c1-3-30-20(27)13-26-18(12-19(25-26)21(22,23)24)15-9-7-14(8-10-15)16-5-4-6-17(11-16)31(2,28)29/h4-12H,3,13H2,1-2H3
InChI_3D	1S/C21H19F3N2O4S/c1-3-30-20(27)13-26-18(12-19(25-26)21(22,23)24)15-9-7-14(8-10-15)16-5-4-6-17(11-16)31(2,28)29/h4-12H,3,13H2,1-2H3
AuxInfo	1/0/N:17,18,20,1,2,7,3,4,5,6,8,9,19,10,11,12,13,14,15,16,21,28,29,30,22,23,24,25,26,27,31/E:(7,8)(9,10)(22,23,24)(28,29)/CRV:31.6/rA:50nCCCCCCCCCCCCCCCCCCCCCNNOOOOFFFSHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;s4;s1;;;s3d4;s5d6;s2d8s10;d7s8;d9s11;s9;;;;s16;s17;s15;d15;s14s19s22;d16;;;s16s20;s21;s21;s21;s13s18d25d26;s1;s2;s3;s4;s5;s6;s7;s8;s9;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;/rC:4.94,-3.9526,0;4.3497,-3.1454,0;1.7737,-2.5438,0;3.1785,-1.5257,0;1.1838,-1.7299,0;2.5887,-.7118,0;4.5314,-4.871,0;2.9462,-4.1657,0;;2.768,-2.4376,0;1.5883,-.8097,0;3.3548,-3.2473,0;3.5324,-4.9822,0;1.0015,0,0;-.3065,.9518,0;3.2163,1.5672,0;5.3285,3.1604,0;2.7194,-6.8095,0;2.2648,1.2595,0;4.377,2.8527,0;-1.2577,1.2604,0;.5008,1.5426,0;1.3133,.9518,0;3.9585,.897,0;4.0395,-6.3024,0;2.2123,-5.4894,0;3.4256,2.545,0;-1.5663,.3092,0;-.9491,2.2116,0;-2.2089,1.5691,0;3.1259,-5.8959,0;5.4372,-3.8995,0;4.5529,-2.6886,0;1.5704,-3.0006,0;3.6759,-1.4748,0;.6866,-1.783,0;2.7939,-.2558,0;4.8266,-5.2746,0;2.4488,-4.2166,0;-.2944,-.4041,0;5.4824,2.6846,0;5.1747,3.6361,0;5.8043,3.3142,0;3.1762,-7.0128,0;2.2626,-6.6063,0;2.5161,-7.2663,0;2.4186,.7837,0;2.1109,1.7352,0;4.5309,2.377,0;4.2232,3.3285,0;
Duplicates	DB16320
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/DB16320.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/DB16320.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/DB16320.sdf