CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL109518 (10228)

Formula C₁₉H₁₃F₃N₂O₃

MW 374.32

InChIKey AOFGXTKYZAUDNO-LQFNOIFHNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 40

Number_Heavy_Atoms 27

Number_Rings 2

Number_Bonds 41

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.75

logP 4.41238

PSA 90.19

MR 91.691

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -185.96137

PM7_Total_Energy_ev -5164.10275

PM7_Electronic_Energy_ev -33557.33715

PM7_Dipole_Debye 6.75617

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.658

PM7_LUMO_Energy_ev -1.777

PM7_COSMO_Area_square_ang 373.39

PM7_COSMO_Volue_cubic_ang 413.41

PM7_Electron_Affinity_ev 1.777

PM7_Ionization_Energy_ev 9.658

PM7_Energy_Gap_ev 7.881

PM7_Global_Hardness_ev 3.9405

PM7_Global_Softness_ev 0.2537749016622256

PM7_Chemical_Potential_ev -5.7175

PM7_Electronigativity_ev 5.7175

PM7_Back_Donation_Energy_ev -0.985125

PM7_Electrophilicity_ev 4.147926183225479

OPENEYE_Name (~{Z})-~{N}-(4-acetylphenyl)-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)C(=O)C

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

InChI 1/C19H13F3N2O3/c1-11(25)12-4-8-15(9-5-12)24-18(27)16(10-23)17(26)13-2-6-14(7-3-13)19(20,21)22/h2-9,26H,1H3,(H,24,27)/f/h24H

InChI_3D 1S/C19H13F3N2O3/c1-11(25)12-4-8-15(9-5-12)24-18(27)16(10-23)17(26)13-2-6-14(7-3-13)19(20,21)22/h2-9,26H,1H3,(H,24,27)/b17-16-

AuxInfo 1/1/N:18,2,3,4,5,6,7,8,9,1,16,11,10,12,13,14,15,17,19,25,26,27,20,21,22,24,23/E:(2,3)(4,5)(6,7)(8,9)(20,21,22)/F:m/E:m/rA:40nCCCCCCCCCCCCCCCCCCCNNOOOFFFHHHHHHHHHHHHH/rB:;;;;d2;s3;d4;s5;s2d3;s4d5;s6d7;s8d9;s1;s10w14;s11;s14;s16;s12;t1;s13s17;d16;d17;s15;s19;s19;s19;s2;s3;s4;s5;s6;s7;s8;s9;s18;s18;s18;s21;s24;/rC:1.7321,-1,0;-.8675,.4975,0;.8675,.4975,0;4.9916,-2.1198,0;4.1241,-.6173,0;-.8675,1.5027,0;.8675,1.5027,0;4.121,-2.6224,0;3.2535,-1.1199,0;;4.9887,-1.1198,0;0,2.0104,0;3.2476,-2.125,0;.866,-1.5,0;0,-1,0;5.8547,-.6198,0;.866,-2.5,0;6.7207,-1.1198,0;0,3.0104,0;2.5981,-.5,0;1.7321,-3,0;5.8547,.3802,0;0,-3,0;-.866,-1.5,0;-1,3.0104,0;1,3.0104,0;0,4.0104,0;-1.3001,.2469,0;1.3001,.2469,0;5.4249,-2.3692,0;4.1248,-.1173,0;-1.3012,1.7514,0;1.3012,1.7514,0;4.1225,-3.1224,0;2.8213,-.8686,0;6.4707,-1.5528,0;6.9707,-.6868,0;7.1537,-1.3698,0;1.7321,-3.5,0;-.866,-2,0;

Duplicates CHEMBL109518

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109518.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109518.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109518.sdf

Formula	C₁₉H₁₃F₃N₂O₃
MW	374.32
InChIKey	AOFGXTKYZAUDNO-LQFNOIFHNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	40
Number_Heavy_Atoms	27
Number_Rings	2
Number_Bonds	41
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.75
logP	4.41238
PSA	90.19
MR	91.691
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-185.96137
PM7_Total_Energy_ev	-5164.10275
PM7_Electronic_Energy_ev	-33557.33715
PM7_Dipole_Debye	6.75617
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.658
PM7_LUMO_Energy_ev	-1.777
PM7_COSMO_Area_square_ang	373.39
PM7_COSMO_Volue_cubic_ang	413.41
PM7_Electron_Affinity_ev	1.777
PM7_Ionization_Energy_ev	9.658
PM7_Energy_Gap_ev	7.881
PM7_Global_Hardness_ev	3.9405
PM7_Global_Softness_ev	0.2537749016622256
PM7_Chemical_Potential_ev	-5.7175
PM7_Electronigativity_ev	5.7175
PM7_Back_Donation_Energy_ev	-0.985125
PM7_Electrophilicity_ev	4.147926183225479
OPENEYE_Name	(~{Z})-~{N}-(4-acetylphenyl)-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)C(=O)C
Canonical_SMILES	N#C/C(=C(c1ccc(cc1)C(F)(F)F)/O)/C(=O)Nc1ccc(cc1)C(=O)C
InChI	1/C19H13F3N2O3/c1-11(25)12-4-8-15(9-5-12)24-18(27)16(10-23)17(26)13-2-6-14(7-3-13)19(20,21)22/h2-9,26H,1H3,(H,24,27)/f/h24H
InChI_3D	1S/C19H13F3N2O3/c1-11(25)12-4-8-15(9-5-12)24-18(27)16(10-23)17(26)13-2-6-14(7-3-13)19(20,21)22/h2-9,26H,1H3,(H,24,27)/b17-16-
AuxInfo	1/1/N:18,2,3,4,5,6,7,8,9,1,16,11,10,12,13,14,15,17,19,25,26,27,20,21,22,24,23/E:(2,3)(4,5)(6,7)(8,9)(20,21,22)/F:m/E:m/rA:40nCCCCCCCCCCCCCCCCCCCNNOOOFFFHHHHHHHHHHHHH/rB:;;;;d2;s3;d4;s5;s2d3;s4d5;s6d7;s8d9;s1;s10w14;s11;s14;s16;s12;t1;s13s17;d16;d17;s15;s19;s19;s19;s2;s3;s4;s5;s6;s7;s8;s9;s18;s18;s18;s21;s24;/rC:1.7321,-1,0;-.8675,.4975,0;.8675,.4975,0;4.9916,-2.1198,0;4.1241,-.6173,0;-.8675,1.5027,0;.8675,1.5027,0;4.121,-2.6224,0;3.2535,-1.1199,0;;4.9887,-1.1198,0;0,2.0104,0;3.2476,-2.125,0;.866,-1.5,0;0,-1,0;5.8547,-.6198,0;.866,-2.5,0;6.7207,-1.1198,0;0,3.0104,0;2.5981,-.5,0;1.7321,-3,0;5.8547,.3802,0;0,-3,0;-.866,-1.5,0;-1,3.0104,0;1,3.0104,0;0,4.0104,0;-1.3001,.2469,0;1.3001,.2469,0;5.4249,-2.3692,0;4.1248,-.1173,0;-1.3012,1.7514,0;1.3012,1.7514,0;4.1225,-3.1224,0;2.8213,-.8686,0;6.4707,-1.5528,0;6.9707,-.6868,0;7.1537,-1.3698,0;1.7321,-3.5,0;-.866,-2,0;
Duplicates	CHEMBL109518
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109518.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109518.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109518.sdf