CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5197518 (2540393)

Formula C₁₈H₁₃F₃N₂O₄

MW 378.31

InChIKey HDXNOXGBBUGQSX-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 40

Number_Heavy_Atoms 27

Number_Rings 3

Number_Bonds 42

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 1

XLogP3 0

XLogP 5.22

logP 4.5198

PSA 77.61

MR 90.302

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -193.35483

PM7_Total_Energy_ev -5334.89532

PM7_Electronic_Energy_ev -33891.94149

PM7_Dipole_Debye 3.85589

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.869

PM7_LUMO_Energy_ev -1.382

PM7_COSMO_Area_square_ang 375.4

PM7_COSMO_Volue_cubic_ang 398.54

PM7_Electron_Affinity_ev 1.382

PM7_Ionization_Energy_ev 8.869

PM7_Energy_Gap_ev 7.487

PM7_Global_Hardness_ev 3.7435

PM7_Global_Softness_ev 0.2671296914652064

PM7_Chemical_Potential_ev -5.1255

PM7_Electronigativity_ev 5.1255

PM7_Back_Donation_Energy_ev -0.935875

PM7_Electrophilicity_ev 3.5088487044209966

OPENEYE_Name 2-methoxy-4-[(~{E})-2-[5-[4-(trifluoromethoxy)phenyl]-1,3,4-oxadiazol-2-yl]vinyl]phenol

SMILES c1cc(ccc1c2nnc(o2)C=Cc3ccc(c(c3)OC)O)OC(F)(F)F

Canonical_SMILES COc1cc(/C=C/c2nnc(o2)c2ccc(cc2)OC(F)(F)F)ccc1O

InChI 1/C18H13F3N2O4/c1-25-15-10-11(2-8-14(15)24)3-9-16-22-23-17(26-16)12-4-6-13(7-5-12)27-18(19,20)21/h2-10,24H,1H3

InChI_3D 1S/C18H13F3N2O4/c1-25-15-10-11(2-8-14(15)24)3-9-16-22-23-17(26-16)12-4-6-13(7-5-12)27-18(19,20)21/h2-10,24H,1H3/b9-3+

AuxInfo 1/0/N:17,3,15,1,2,4,5,6,16,7,9,8,10,11,12,14,13,18,25,26,27,20,19,22,23,21,24/E:(4,5)(6,7)(19,20,21)/rA:40nCCCCCCCCCCCCCCCCCCNNOOOOFFFHHHHHHHHHHHHH/rB:;;d1;s2;d3;;s1d2;s3d7;s4d5;s6;s7d11;s8;;s9;s14w15;;;d13;d14s19;s13s14;s11;s12s17;s10s18;s18;s18;s18;s1;s2;s3;s4;s5;s6;s7;s15;s16;s17;s17;s17;s22;/rC:1.1579,1.2862,0;1.6918,-.3647,0;-5.0089,-.7206,0;2.1144,1.5955,0;2.6482,-.0554,0;-5.9614,-.4161,0;-4.4759,.9307,0;.9515,.3077,0;-4.265,-.0522,0;2.8644,.9263,0;-6.1723,.5668,0;-5.4305,1.2451,0;;-1.6198,0,0;-3.3139,-.3608,0;-2.571,.3086,0;-6.5919,2.5301,0;4.7387,2.4426,0;-.3118,-.9518,0;-1.3133,-.9518,0;-.8125,.5908,0;-7.1248,.8712,0;-5.6403,2.2229,0;4.5295,1.4647,0;3.7609,2.6518,0;5.7166,2.2333,0;4.948,3.4204,0;.7863,1.6207,0;1.5864,-.8534,0;-4.904,-1.2094,0;2.2176,2.0847,0;3.0183,-.3916,0;-6.3319,-.7519,0;-4.1039,1.2648,0;-3.2097,-.8498,0;-2.6751,.7977,0;-6.7455,2.0543,0;-6.4383,3.0059,0;-7.0677,2.6837,0;-7.4948,.5349,0;

Duplicates CHEMBL5197518

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197518.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197518.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197518.sdf

Formula	C₁₈H₁₃F₃N₂O₄
MW	378.31
InChIKey	HDXNOXGBBUGQSX-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	40
Number_Heavy_Atoms	27
Number_Rings	3
Number_Bonds	42
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	1
XLogP3	0
XLogP	5.22
logP	4.5198
PSA	77.61
MR	90.302
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-193.35483
PM7_Total_Energy_ev	-5334.89532
PM7_Electronic_Energy_ev	-33891.94149
PM7_Dipole_Debye	3.85589
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.869
PM7_LUMO_Energy_ev	-1.382
PM7_COSMO_Area_square_ang	375.4
PM7_COSMO_Volue_cubic_ang	398.54
PM7_Electron_Affinity_ev	1.382
PM7_Ionization_Energy_ev	8.869
PM7_Energy_Gap_ev	7.487
PM7_Global_Hardness_ev	3.7435
PM7_Global_Softness_ev	0.2671296914652064
PM7_Chemical_Potential_ev	-5.1255
PM7_Electronigativity_ev	5.1255
PM7_Back_Donation_Energy_ev	-0.935875
PM7_Electrophilicity_ev	3.5088487044209966
OPENEYE_Name	2-methoxy-4-[(~{E})-2-[5-[4-(trifluoromethoxy)phenyl]-1,3,4-oxadiazol-2-yl]vinyl]phenol
SMILES	c1cc(ccc1c2nnc(o2)C=Cc3ccc(c(c3)OC)O)OC(F)(F)F
Canonical_SMILES	COc1cc(/C=C/c2nnc(o2)c2ccc(cc2)OC(F)(F)F)ccc1O
InChI	1/C18H13F3N2O4/c1-25-15-10-11(2-8-14(15)24)3-9-16-22-23-17(26-16)12-4-6-13(7-5-12)27-18(19,20)21/h2-10,24H,1H3
InChI_3D	1S/C18H13F3N2O4/c1-25-15-10-11(2-8-14(15)24)3-9-16-22-23-17(26-16)12-4-6-13(7-5-12)27-18(19,20)21/h2-10,24H,1H3/b9-3+
AuxInfo	1/0/N:17,3,15,1,2,4,5,6,16,7,9,8,10,11,12,14,13,18,25,26,27,20,19,22,23,21,24/E:(4,5)(6,7)(19,20,21)/rA:40nCCCCCCCCCCCCCCCCCCNNOOOOFFFHHHHHHHHHHHHH/rB:;;d1;s2;d3;;s1d2;s3d7;s4d5;s6;s7d11;s8;;s9;s14w15;;;d13;d14s19;s13s14;s11;s12s17;s10s18;s18;s18;s18;s1;s2;s3;s4;s5;s6;s7;s15;s16;s17;s17;s17;s22;/rC:1.1579,1.2862,0;1.6918,-.3647,0;-5.0089,-.7206,0;2.1144,1.5955,0;2.6482,-.0554,0;-5.9614,-.4161,0;-4.4759,.9307,0;.9515,.3077,0;-4.265,-.0522,0;2.8644,.9263,0;-6.1723,.5668,0;-5.4305,1.2451,0;;-1.6198,0,0;-3.3139,-.3608,0;-2.571,.3086,0;-6.5919,2.5301,0;4.7387,2.4426,0;-.3118,-.9518,0;-1.3133,-.9518,0;-.8125,.5908,0;-7.1248,.8712,0;-5.6403,2.2229,0;4.5295,1.4647,0;3.7609,2.6518,0;5.7166,2.2333,0;4.948,3.4204,0;.7863,1.6207,0;1.5864,-.8534,0;-4.904,-1.2094,0;2.2176,2.0847,0;3.0183,-.3916,0;-6.3319,-.7519,0;-4.1039,1.2648,0;-3.2097,-.8498,0;-2.6751,.7977,0;-6.7455,2.0543,0;-6.4383,3.0059,0;-7.0677,2.6837,0;-7.4948,.5349,0;
Duplicates	CHEMBL5197518
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197518.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197518.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197518.sdf