CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL109334 (10021)

Formula C₁₇H₁₀BrF₃N₂O₂

MW 411.18

InChIKey RQVQRUCLCZMCDD-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 4.69

logP 4.97228

PSA 73.12

MR 89.1965

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -140.1248

PM7_Total_Energy_ev -4804.89888

PM7_Electronic_Energy_ev -30083.88318

PM7_Dipole_Debye 4.87777

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.371

PM7_LUMO_Energy_ev -1.763

PM7_COSMO_Area_square_ang 357.27

PM7_COSMO_Volue_cubic_ang 396.12

PM7_Electron_Affinity_ev 1.763

PM7_Ionization_Energy_ev 9.371

PM7_Energy_Gap_ev 7.608

PM7_Global_Hardness_ev 3.804

PM7_Global_Softness_ev 0.2628811777076761

PM7_Chemical_Potential_ev -5.567

PM7_Electronigativity_ev 5.567

PM7_Back_Donation_Energy_ev -0.951

PM7_Electrophilicity_ev 4.073539563617245

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

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

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

InChI 1/C17H10BrF3N2O2/c18-12-5-7-13(8-6-12)23-16(25)14(9-22)15(24)10-1-3-11(4-2-10)17(19,20)21/h1-8,24H,(H,23,25)/f/h23H

InChI_3D 1S/C17H10BrF3N2O2/c18-12-5-7-13(8-6-12)23-16(25)14(9-22)15(24)10-1-3-11(4-2-10)17(19,20)21/h1-8,24H,(H,23,25)/b15-14-

AuxInfo 1/1/N:2,3,4,5,8,9,6,7,1,10,11,13,12,14,15,16,17,25,22,23,24,18,19,21,20/E:(1,2)(3,4)(5,6)(7,8)(19,20,21)/F:m/E:m/rA:35nCCCCCCCCCCCCCCCCCNNOOFFFBrHHHHHHHHHH/rB:;;d2;s3;;;d6;s7;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;-.8675,1.5027,0;.8675,1.5027,0;-.8645,-4.4975,0;-2.5996,-4.4975,0;-.8645,-5.5027,0;-2.5995,-5.5027,0;;0,2.0104,0;-1.732,-4,0;-1.732,-6.0104,0;-.866,-1.5,0;0,-1,0;-.866,-2.5,0;0,3.0104,0;-2.5981,-.5,0;-1.7321,-3,0;0,-3,0;.866,-1.5,0;-1,3.0104,0;1,3.0104,0;0,4.0104,0;-1.732,-7.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.4319,-4.2469,0;-3.0322,-4.2469,0;-.4308,-5.7514,0;-3.0333,-5.7514,0;-2.1651,-2.75,0;.866,-2,0;

Duplicates CHEMBL109334

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109334.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109334.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109334.sdf

Formula	C₁₇H₁₀BrF₃N₂O₂
MW	411.18
InChIKey	RQVQRUCLCZMCDD-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	4.69
logP	4.97228
PSA	73.12
MR	89.1965
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-140.1248
PM7_Total_Energy_ev	-4804.89888
PM7_Electronic_Energy_ev	-30083.88318
PM7_Dipole_Debye	4.87777
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.371
PM7_LUMO_Energy_ev	-1.763
PM7_COSMO_Area_square_ang	357.27
PM7_COSMO_Volue_cubic_ang	396.12
PM7_Electron_Affinity_ev	1.763
PM7_Ionization_Energy_ev	9.371
PM7_Energy_Gap_ev	7.608
PM7_Global_Hardness_ev	3.804
PM7_Global_Softness_ev	0.2628811777076761
PM7_Chemical_Potential_ev	-5.567
PM7_Electronigativity_ev	5.567
PM7_Back_Donation_Energy_ev	-0.951
PM7_Electrophilicity_ev	4.073539563617245
OPENEYE_Name	(~{Z})-~{N}-(4-bromophenyl)-2-cyano-3-hydroxy-3-[4-(trifluoromethyl)phenyl]prop-2-enamide
SMILES	C(#N)C(=C(c1ccc(cc1)C(F)(F)F)O)C(=O)Nc2ccc(cc2)Br
Canonical_SMILES	N#C/C(=C(c1ccc(cc1)C(F)(F)F)/O)/C(=O)Nc1ccc(cc1)Br
InChI	1/C17H10BrF3N2O2/c18-12-5-7-13(8-6-12)23-16(25)14(9-22)15(24)10-1-3-11(4-2-10)17(19,20)21/h1-8,24H,(H,23,25)/f/h23H
InChI_3D	1S/C17H10BrF3N2O2/c18-12-5-7-13(8-6-12)23-16(25)14(9-22)15(24)10-1-3-11(4-2-10)17(19,20)21/h1-8,24H,(H,23,25)/b15-14-
AuxInfo	1/1/N:2,3,4,5,8,9,6,7,1,10,11,13,12,14,15,16,17,25,22,23,24,18,19,21,20/E:(1,2)(3,4)(5,6)(7,8)(19,20,21)/F:m/E:m/rA:35nCCCCCCCCCCCCCCCCCNNOOFFFBrHHHHHHHHHH/rB:;;d2;s3;;;d6;s7;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;-.8675,1.5027,0;.8675,1.5027,0;-.8645,-4.4975,0;-2.5996,-4.4975,0;-.8645,-5.5027,0;-2.5995,-5.5027,0;;0,2.0104,0;-1.732,-4,0;-1.732,-6.0104,0;-.866,-1.5,0;0,-1,0;-.866,-2.5,0;0,3.0104,0;-2.5981,-.5,0;-1.7321,-3,0;0,-3,0;.866,-1.5,0;-1,3.0104,0;1,3.0104,0;0,4.0104,0;-1.732,-7.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.4319,-4.2469,0;-3.0322,-4.2469,0;-.4308,-5.7514,0;-3.0333,-5.7514,0;-2.1651,-2.75,0;.866,-2,0;
Duplicates	CHEMBL109334
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109334.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109334.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109334.sdf