CompChem-Database: compound details

CompChem-Database: details for selected entry

DB16734 (13083)

Formula C₁₄H₁₀F₆N₂O₂

MW 352.24

InChIKey WSFKMLQSYRCAQE-MPIMZMORNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 34

Number_Heavy_Atoms 24

Number_Rings 2

Number_Bonds 35

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 2.85

logP 4.0624

PSA 55.12

MR 70.3148

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -333.21317

PM7_Total_Energy_ev -5612.13944

PM7_Electronic_Energy_ev -32491.03267

PM7_Dipole_Debye 5.36026

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.811

PM7_LUMO_Energy_ev -1.23

PM7_COSMO_Area_square_ang 330.84

PM7_COSMO_Volue_cubic_ang 355.55

PM7_Electron_Affinity_ev 1.23

PM7_Ionization_Energy_ev 9.811

PM7_Energy_Gap_ev 8.581

PM7_Global_Hardness_ev 4.2905

PM7_Global_Softness_ev 0.23307306840694558

PM7_Chemical_Potential_ev -5.5205

PM7_Electronigativity_ev 5.5205

PM7_Back_Donation_Energy_ev -1.072625

PM7_Electrophilicity_ev 3.551558122596434

OPENEYE_Name 3-[3-[3,5-bis(trifluoromethyl)phenyl]pyrazol-1-yl]propanoic acid

SMILES c1cn(nc1c2cc(cc(c2)C(F)(F)F)C(F)(F)F)CCC(=O)O

Canonical_SMILES OC(=O)CCn1ccc(n1)c1cc(cc(c1)C(F)(F)F)C(F)(F)F

InChI 1/C14H10F6N2O2/c15-13(16,17)9-5-8(6-10(7-9)14(18,19)20)11-1-3-22(21-11)4-2-12(23)24/h1,3,5-7H,2,4H2,(H,23,24)/f/h23H

InChI_3D 1S/C14H10F6N2O2/c15-13(16,17)9-5-8(6-10(7-9)14(18,19)20)11-1-3-22(21-11)4-2-12(23)24/h1,3,5-7H,2,4H2,(H,23,24)

AuxInfo 1/1/N:1,11,5,12,2,3,4,6,7,8,9,10,13,14,19,20,21,22,23,24,15,16,17,18/E:(5,6)(9,10)(13,14)(15,16,17,18,19,20)(23,24)/F:1,11,5,12,2,3,4,6,7,8,9,10,13,14,19,20,21,22,23,24,15,16,18,17/E:(5,6)(9,10)(13,14)(15,16,17,18,19,20)/rA:34nCCCCCCCCCCCCCCNNOOFFFFFFHHHHHHHHHH/rB:;;;d1;d2s3;s2d4;d3s4;s1s6;;s10;s11;s7;s8;d9;s5s12s15;d10;s10;s13;s13;s13;s14;s14;s14;s1;s2;s3;s4;s5;s11;s11;s12;s12;s18;/rC:;-1.4674,2.2382,0;-2.0054,.5886,0;-3.165,1.8792,0;1.0015,0,0;-1.2577,1.2604,0;-2.4173,2.551,0;-2.9628,.8945,0;-.3065,.9518,0;4.1678,1.8749,0;3.2163,1.5672,0;2.2648,1.2595,0;-2.6228,3.5297,0;-3.7067,.2262,0;.5008,1.5426,0;1.3133,.9518,0;4.91,1.2047,0;4.377,2.8527,0;-3.6014,3.3242,0;-1.6441,3.7351,0;-2.8282,4.5083,0;-3.0383,-.5176,0;-4.375,.97,0;-4.4505,-.4422,0;-.2944,-.4041,0;-1.0955,2.5724,0;-1.9005,.0997,0;-3.6399,2.0356,0;1.2949,-.4049,0;3.3701,1.0914,0;3.0624,2.0429,0;2.4186,.7837,0;2.1109,1.7352,0;4.8528,3.0065,0;

Duplicates DB16734

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016500-0000016749/DB16734.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016500-0000016749/DB16734.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016500-0000016749/DB16734.sdf

Formula	C₁₄H₁₀F₆N₂O₂
MW	352.24
InChIKey	WSFKMLQSYRCAQE-MPIMZMORNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	34
Number_Heavy_Atoms	24
Number_Rings	2
Number_Bonds	35
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	2.85
logP	4.0624
PSA	55.12
MR	70.3148
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-333.21317
PM7_Total_Energy_ev	-5612.13944
PM7_Electronic_Energy_ev	-32491.03267
PM7_Dipole_Debye	5.36026
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.811
PM7_LUMO_Energy_ev	-1.23
PM7_COSMO_Area_square_ang	330.84
PM7_COSMO_Volue_cubic_ang	355.55
PM7_Electron_Affinity_ev	1.23
PM7_Ionization_Energy_ev	9.811
PM7_Energy_Gap_ev	8.581
PM7_Global_Hardness_ev	4.2905
PM7_Global_Softness_ev	0.23307306840694558
PM7_Chemical_Potential_ev	-5.5205
PM7_Electronigativity_ev	5.5205
PM7_Back_Donation_Energy_ev	-1.072625
PM7_Electrophilicity_ev	3.551558122596434
OPENEYE_Name	3-[3-[3,5-bis(trifluoromethyl)phenyl]pyrazol-1-yl]propanoic acid
SMILES	c1cn(nc1c2cc(cc(c2)C(F)(F)F)C(F)(F)F)CCC(=O)O
Canonical_SMILES	OC(=O)CCn1ccc(n1)c1cc(cc(c1)C(F)(F)F)C(F)(F)F
InChI	1/C14H10F6N2O2/c15-13(16,17)9-5-8(6-10(7-9)14(18,19)20)11-1-3-22(21-11)4-2-12(23)24/h1,3,5-7H,2,4H2,(H,23,24)/f/h23H
InChI_3D	1S/C14H10F6N2O2/c15-13(16,17)9-5-8(6-10(7-9)14(18,19)20)11-1-3-22(21-11)4-2-12(23)24/h1,3,5-7H,2,4H2,(H,23,24)
AuxInfo	1/1/N:1,11,5,12,2,3,4,6,7,8,9,10,13,14,19,20,21,22,23,24,15,16,17,18/E:(5,6)(9,10)(13,14)(15,16,17,18,19,20)(23,24)/F:1,11,5,12,2,3,4,6,7,8,9,10,13,14,19,20,21,22,23,24,15,16,18,17/E:(5,6)(9,10)(13,14)(15,16,17,18,19,20)/rA:34nCCCCCCCCCCCCCCNNOOFFFFFFHHHHHHHHHH/rB:;;;d1;d2s3;s2d4;d3s4;s1s6;;s10;s11;s7;s8;d9;s5s12s15;d10;s10;s13;s13;s13;s14;s14;s14;s1;s2;s3;s4;s5;s11;s11;s12;s12;s18;/rC:;-1.4674,2.2382,0;-2.0054,.5886,0;-3.165,1.8792,0;1.0015,0,0;-1.2577,1.2604,0;-2.4173,2.551,0;-2.9628,.8945,0;-.3065,.9518,0;4.1678,1.8749,0;3.2163,1.5672,0;2.2648,1.2595,0;-2.6228,3.5297,0;-3.7067,.2262,0;.5008,1.5426,0;1.3133,.9518,0;4.91,1.2047,0;4.377,2.8527,0;-3.6014,3.3242,0;-1.6441,3.7351,0;-2.8282,4.5083,0;-3.0383,-.5176,0;-4.375,.97,0;-4.4505,-.4422,0;-.2944,-.4041,0;-1.0955,2.5724,0;-1.9005,.0997,0;-3.6399,2.0356,0;1.2949,-.4049,0;3.3701,1.0914,0;3.0624,2.0429,0;2.4186,.7837,0;2.1109,1.7352,0;4.8528,3.0065,0;
Duplicates	DB16734
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016500-0000016749/DB16734.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016500-0000016749/DB16734.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016500-0000016749/DB16734.sdf