CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL110889 (11791)

Formula C₁₇H₁₀F₃IN₂O₂

MW 458.18

InChIKey BPYFJUFKZWKJBM-MPIMZMORNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 35

Number_Heavy_Atoms 25

Number_Rings 2

Number_Bonds 36

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 4

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 5

logP 4.81438

PSA 73.12

MR 94.2135

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -128.72641

PM7_Total_Energy_ev -4805.88725

PM7_Electronic_Energy_ev -29959.48365

PM7_Dipole_Debye 5.33471

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.275

PM7_LUMO_Energy_ev -1.576

PM7_COSMO_Area_square_ang 364.95

PM7_COSMO_Volue_cubic_ang 407.45

PM7_Electron_Affinity_ev 1.576

PM7_Ionization_Energy_ev 9.275

PM7_Energy_Gap_ev 7.699

PM7_Global_Hardness_ev 3.8495

PM7_Global_Softness_ev 0.25977399662293804

PM7_Chemical_Potential_ev -5.4255

PM7_Electronigativity_ev 5.4255

PM7_Back_Donation_Energy_ev -0.962375

PM7_Electrophilicity_ev 3.8233602091180674

OPENEYE_Name (~{Z})-2-cyano-3-hydroxy-3-(4-iodophenyl)-~{N}-[4-(trifluoromethyl)phenyl]prop-2-enamide

SMILES C(#N)C(=C(c1ccc(cc1)I)O)C(=O)Nc2ccc(cc2)C(F)(F)F

Canonical_SMILES N#C/C(=C(c1ccc(cc1)I)/O)/C(=O)Nc1ccc(cc1)C(F)(F)F

InChI 1/C17H10F3IN2O2/c18-17(19,20)11-3-7-13(8-4-11)23-16(25)14(9-22)15(24)10-1-5-12(21)6-2-10/h1-8,24H,(H,23,25)/f/h23H

InChI_3D 1S/C17H10F3IN2O2/c18-17(19,20)11-3-7-13(8-4-11)23-16(25)14(9-22)15(24)10-1-5-12(21)6-2-10/h1-8,24H,(H,23,25)/b15-14-

AuxInfo 1/1/N:2,3,4,5,8,9,6,7,1,10,11,13,12,14,15,16,17,22,23,24,25,18,19,21,20/E:(1,2)(3,4)(5,6)(7,8)(18,19,20)/F:m/E:m/rA:35nCCCCCCCCCCCCCCCCCNNOOFFFIHHHHHHHHHH/rB:;;;;d4;s5;d2;s3;s2d3;s4d5;s6d7;s8d9;s1;s10w14;s14;s11;t1;s12s16;d16;s15;s17;s17;s17;s13;s2;s3;s4;s5;s6;s7;s8;s9;s19;s21;/rC:-1.7321,-1,0;-.8675,.4975,0;.8675,.4975,0;-2.5995,-5.5129,0;-.8645,-5.5129,0;-2.5995,-4.5077,0;-.8645,-4.5077,0;-.8675,1.5027,0;.8675,1.5027,0;;-1.732,-6.0104,0;-1.732,-4,0;0,2.0104,0;-.866,-1.5,0;0,-1,0;-.866,-2.5,0;-1.732,-7.0104,0;-2.5981,-.5,0;-1.7321,-3,0;0,-3,0;.866,-1.5,0;-.732,-7.0104,0;-2.732,-7.0104,0;-1.732,-8.0104,0;0,3.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-3.0322,-5.7635,0;-.4319,-5.7635,0;-3.0333,-4.259,0;-.4308,-4.259,0;-1.3012,1.7514,0;1.3012,1.7514,0;-2.1651,-2.75,0;.866,-2,0;

Duplicates CHEMBL110889

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110889.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110889.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110889.sdf

Formula	C₁₇H₁₀F₃IN₂O₂
MW	458.18
InChIKey	BPYFJUFKZWKJBM-MPIMZMORNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	35
Number_Heavy_Atoms	25
Number_Rings	2
Number_Bonds	36
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	4
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	5
logP	4.81438
PSA	73.12
MR	94.2135
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-128.72641
PM7_Total_Energy_ev	-4805.88725
PM7_Electronic_Energy_ev	-29959.48365
PM7_Dipole_Debye	5.33471
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.275
PM7_LUMO_Energy_ev	-1.576
PM7_COSMO_Area_square_ang	364.95
PM7_COSMO_Volue_cubic_ang	407.45
PM7_Electron_Affinity_ev	1.576
PM7_Ionization_Energy_ev	9.275
PM7_Energy_Gap_ev	7.699
PM7_Global_Hardness_ev	3.8495
PM7_Global_Softness_ev	0.25977399662293804
PM7_Chemical_Potential_ev	-5.4255
PM7_Electronigativity_ev	5.4255
PM7_Back_Donation_Energy_ev	-0.962375
PM7_Electrophilicity_ev	3.8233602091180674
OPENEYE_Name	(~{Z})-2-cyano-3-hydroxy-3-(4-iodophenyl)-~{N}-[4-(trifluoromethyl)phenyl]prop-2-enamide
SMILES	C(#N)C(=C(c1ccc(cc1)I)O)C(=O)Nc2ccc(cc2)C(F)(F)F
Canonical_SMILES	N#C/C(=C(c1ccc(cc1)I)/O)/C(=O)Nc1ccc(cc1)C(F)(F)F
InChI	1/C17H10F3IN2O2/c18-17(19,20)11-3-7-13(8-4-11)23-16(25)14(9-22)15(24)10-1-5-12(21)6-2-10/h1-8,24H,(H,23,25)/f/h23H
InChI_3D	1S/C17H10F3IN2O2/c18-17(19,20)11-3-7-13(8-4-11)23-16(25)14(9-22)15(24)10-1-5-12(21)6-2-10/h1-8,24H,(H,23,25)/b15-14-
AuxInfo	1/1/N:2,3,4,5,8,9,6,7,1,10,11,13,12,14,15,16,17,22,23,24,25,18,19,21,20/E:(1,2)(3,4)(5,6)(7,8)(18,19,20)/F:m/E:m/rA:35nCCCCCCCCCCCCCCCCCNNOOFFFIHHHHHHHHHH/rB:;;;;d4;s5;d2;s3;s2d3;s4d5;s6d7;s8d9;s1;s10w14;s14;s11;t1;s12s16;d16;s15;s17;s17;s17;s13;s2;s3;s4;s5;s6;s7;s8;s9;s19;s21;/rC:-1.7321,-1,0;-.8675,.4975,0;.8675,.4975,0;-2.5995,-5.5129,0;-.8645,-5.5129,0;-2.5995,-4.5077,0;-.8645,-4.5077,0;-.8675,1.5027,0;.8675,1.5027,0;;-1.732,-6.0104,0;-1.732,-4,0;0,2.0104,0;-.866,-1.5,0;0,-1,0;-.866,-2.5,0;-1.732,-7.0104,0;-2.5981,-.5,0;-1.7321,-3,0;0,-3,0;.866,-1.5,0;-.732,-7.0104,0;-2.732,-7.0104,0;-1.732,-8.0104,0;0,3.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-3.0322,-5.7635,0;-.4319,-5.7635,0;-3.0333,-4.259,0;-.4308,-4.259,0;-1.3012,1.7514,0;1.3012,1.7514,0;-2.1651,-2.75,0;.866,-2,0;
Duplicates	CHEMBL110889
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110889.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110889.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110889.sdf