CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL106795 (7208)

Formula C₁₆H₁₃F₃N₂O₄

MW 354.29

InChIKey VLVVMISLIIBXHK-PKSOQXRJNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 38

Number_Heavy_Atoms 25

Number_Rings 2

Number_Bonds 39

Rotat_Bonds 7

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 1

XLogP3 0

XLogP 5.08

logP 3.4542

PSA 80.15

MR 82.8082

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -223.45073

PM7_Total_Energy_ev -5090.02915

PM7_Electronic_Energy_ev -31032.39033

PM7_Dipole_Debye 4.98003

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.102

PM7_LUMO_Energy_ev -0.908

PM7_COSMO_Area_square_ang 355.59

PM7_COSMO_Volue_cubic_ang 375.39

PM7_Electron_Affinity_ev 0.908

PM7_Ionization_Energy_ev 9.102

PM7_Energy_Gap_ev 8.194

PM7_Global_Hardness_ev 4.097

PM7_Global_Softness_ev 0.24408103490358798

PM7_Chemical_Potential_ev -5.005

PM7_Electronigativity_ev 5.005

PM7_Back_Donation_Energy_ev -1.02425

PM7_Electrophilicity_ev 3.057118013180376

OPENEYE_Name 4-hydroxy-3-methoxy-~{N}-[(~{E})-[4-(trifluoromethoxy)phenyl]methyleneamino]benzamide

SMILES c1cc(ccc1C=NNC(=O)c2ccc(c(c2)OC)O)OC(F)(F)F

Canonical_SMILES COc1cc(ccc1O)C(=O)N/N=C/c1ccc(cc1)OC(F)(F)F

InChI 1/C16H13F3N2O4/c1-24-14-8-11(4-7-13(14)22)15(23)21-20-9-10-2-5-12(6-3-10)25-16(17,18)19/h2-9,22H,1H3,(H,21,23)/f/h21H

InChI_3D 1S/C16H13F3N2O4/c1-24-14-8-11(4-7-13(14)22)15(23)21-20-9-10-2-5-12(6-3-10)25-16(17,18)19/h2-9,22H,1H3,(H,21,23)/b20-9+

AuxInfo 1/1/N:15,1,2,3,4,5,6,7,13,8,9,10,11,12,14,16,23,24,25,17,18,20,19,21,22/E:(2,3)(5,6)(17,18,19)/F:m/E:m/rA:38nCCCCCCCCCCCCCCCCNNOOOOFFFHHHHHHHHHHHHH/rB:;;d1;s2;d3;;s1d2;s3d7;s4d5;s6;s7d11;s8;s9;;;w13;s14s17;d14;s11;s12s15;s10s16;s16;s16;s16;s1;s2;s3;s4;s5;s6;s7;s13;s15;s15;s15;s18;s20;/rC:-.8675,.4975,0;.8675,.4975,0;2.5974,-4.5013,0;-.8675,1.5027,0;.8675,1.5027,0;2.6017,-5.5013,0;.8623,-4.5039,0;;1.7321,-4,0;0,2.0104,0;1.7319,-6.0052,0;.8578,-5.509,0;0,-1,0;1.7321,-3,0;-.0061,-7.0103,0;-.866,4.2604,0;.866,-1.5,0;.866,-2.5,0;2.5981,-2.5,0;1.7363,-7.0051,0;-.0075,-6.0103,0;0,3.7604,0;-1.366,3.3944,0;-.366,5.1264,0;-1.7321,4.7604,0;-1.3001,.2469,0;1.3001,.2469,0;3.03,-4.2506,0;-1.3012,1.7514,0;1.3012,1.7514,0;3.0355,-5.75,0;.4296,-4.2532,0;-.433,-1.25,0;.4939,-7.0095,0;-.5061,-7.011,0;-.0053,-7.5103,0;.433,-2.75,0;2.1704,-7.2532,0;

Duplicates CHEMBL106795

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106795.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106795.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106795.sdf

Formula	C₁₆H₁₃F₃N₂O₄
MW	354.29
InChIKey	VLVVMISLIIBXHK-PKSOQXRJNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	38
Number_Heavy_Atoms	25
Number_Rings	2
Number_Bonds	39
Rotat_Bonds	7
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	1
XLogP3	0
XLogP	5.08
logP	3.4542
PSA	80.15
MR	82.8082
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-223.45073
PM7_Total_Energy_ev	-5090.02915
PM7_Electronic_Energy_ev	-31032.39033
PM7_Dipole_Debye	4.98003
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.102
PM7_LUMO_Energy_ev	-0.908
PM7_COSMO_Area_square_ang	355.59
PM7_COSMO_Volue_cubic_ang	375.39
PM7_Electron_Affinity_ev	0.908
PM7_Ionization_Energy_ev	9.102
PM7_Energy_Gap_ev	8.194
PM7_Global_Hardness_ev	4.097
PM7_Global_Softness_ev	0.24408103490358798
PM7_Chemical_Potential_ev	-5.005
PM7_Electronigativity_ev	5.005
PM7_Back_Donation_Energy_ev	-1.02425
PM7_Electrophilicity_ev	3.057118013180376
OPENEYE_Name	4-hydroxy-3-methoxy-~{N}-[(~{E})-[4-(trifluoromethoxy)phenyl]methyleneamino]benzamide
SMILES	c1cc(ccc1C=NNC(=O)c2ccc(c(c2)OC)O)OC(F)(F)F
Canonical_SMILES	COc1cc(ccc1O)C(=O)N/N=C/c1ccc(cc1)OC(F)(F)F
InChI	1/C16H13F3N2O4/c1-24-14-8-11(4-7-13(14)22)15(23)21-20-9-10-2-5-12(6-3-10)25-16(17,18)19/h2-9,22H,1H3,(H,21,23)/f/h21H
InChI_3D	1S/C16H13F3N2O4/c1-24-14-8-11(4-7-13(14)22)15(23)21-20-9-10-2-5-12(6-3-10)25-16(17,18)19/h2-9,22H,1H3,(H,21,23)/b20-9+
AuxInfo	1/1/N:15,1,2,3,4,5,6,7,13,8,9,10,11,12,14,16,23,24,25,17,18,20,19,21,22/E:(2,3)(5,6)(17,18,19)/F:m/E:m/rA:38nCCCCCCCCCCCCCCCCNNOOOOFFFHHHHHHHHHHHHH/rB:;;d1;s2;d3;;s1d2;s3d7;s4d5;s6;s7d11;s8;s9;;;w13;s14s17;d14;s11;s12s15;s10s16;s16;s16;s16;s1;s2;s3;s4;s5;s6;s7;s13;s15;s15;s15;s18;s20;/rC:-.8675,.4975,0;.8675,.4975,0;2.5974,-4.5013,0;-.8675,1.5027,0;.8675,1.5027,0;2.6017,-5.5013,0;.8623,-4.5039,0;;1.7321,-4,0;0,2.0104,0;1.7319,-6.0052,0;.8578,-5.509,0;0,-1,0;1.7321,-3,0;-.0061,-7.0103,0;-.866,4.2604,0;.866,-1.5,0;.866,-2.5,0;2.5981,-2.5,0;1.7363,-7.0051,0;-.0075,-6.0103,0;0,3.7604,0;-1.366,3.3944,0;-.366,5.1264,0;-1.7321,4.7604,0;-1.3001,.2469,0;1.3001,.2469,0;3.03,-4.2506,0;-1.3012,1.7514,0;1.3012,1.7514,0;3.0355,-5.75,0;.4296,-4.2532,0;-.433,-1.25,0;.4939,-7.0095,0;-.5061,-7.011,0;-.0053,-7.5103,0;.433,-2.75,0;2.1704,-7.2532,0;
Duplicates	CHEMBL106795
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106795.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106795.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106795.sdf