CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5186977 (2528861)

Formula C₂₄H₂₀F₃N₃O₄

MW 471.44

InChIKey NFPDJHSOFQSTGP-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 54

Number_Heavy_Atoms 34

Number_Rings 4

Number_Bonds 57

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 7

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 7

Lipinski_Violations 1

XLogP3 0

XLogP 6.75

logP 5.0701

PSA 74.94

MR 117.696

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -160.75453

PM7_Total_Energy_ev -6351.7842

PM7_Electronic_Energy_ev -47808.88611

PM7_Dipole_Debye 6.29729

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.08

PM7_LUMO_Energy_ev -1.509

PM7_COSMO_Area_square_ang 468.81

PM7_COSMO_Volue_cubic_ang 527.72

PM7_Electron_Affinity_ev 1.509

PM7_Ionization_Energy_ev 9.08

PM7_Energy_Gap_ev 7.571

PM7_Global_Hardness_ev 3.7855

PM7_Global_Softness_ev 0.2641658961828028

PM7_Chemical_Potential_ev -5.2945

PM7_Electronigativity_ev 5.2945

PM7_Back_Donation_Energy_ev -0.946375

PM7_Electrophilicity_ev 3.7025135715229163

OPENEYE_Name [(~{Z})-[1-(2,2-dimethyl-1,3-benzodioxol-5-yl)-2-imidazol-1-yl-ethylidene]amino] (~{E})-3-[4-(trifluoromethyl)phenyl]prop-2-enoate

SMILES c1cc(ccc1C=CC(=O)ON=C(c2ccc3c(c2)OC(O3)(C)C)Cn4ccnc4)C(F)(F)F

Canonical_SMILES O=C(O/N=C(/c1ccc2c(c1)OC(O2)(C)C)Cn1ccnc1)/C=C/c1ccc(cc1)C(F)(F)F

InChI 1/C24H20F3N3O4/c1-23(2)32-20-9-6-17(13-21(20)33-23)19(14-30-12-11-28-15-30)29-34-22(31)10-5-16-3-7-18(8-4-16)24(25,26)27/h3-13,15H,14H2,1-2H3

InChI_3D 1S/C24H20F3N3O4/c1-23(2)32-20-9-6-17(13-21(20)33-23)19(14-30-12-11-28-15-30)29-34-22(31)10-5-16-3-7-18(8-4-16)24(25,26)27/h3-13,15H,14H2,1-2H3/b10-5+,29-19+

AuxInfo 1/0/N:21,22,1,2,16,3,4,5,6,17,8,9,7,23,10,11,12,13,18,14,15,19,20,24,32,33,34,25,26,27,28,29,30,31/E:(1,2)(3,4)(7,8)(25,26,27)/rA:54nCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOFFFHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s2;d3;;;d8;;s1d2;s3d7;s4d5;s6;s7d14;s11;w16;s12;s17;;s20;s20;s18;s13;s8d10;w18;s9s10s23;d19;s14s20;s15s20;s19s26;s24;s24;s24;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s16;s17;s21;s21;s21;s22;s22;s22;s23;s23;/rC:-2.9756,8.5348,0;-1.2406,8.5374,0;1.3628,5.0497,0;-2.9771,9.54,0;-1.2421,9.5426,0;2.2307,5.5577,0;2.231,3.5461,0;;-.3065,.9519,0;1.3131,.9519,0;-2.1073,8.0386,0;1.3629,4.0439,0;-2.1104,10.049,0;3.0988,5.0499,0;3.0989,4.0428,0;-2.1058,7.0386,0;-1.239,6.5399,0;.4976,3.5426,0;-1.2375,5.5399,0;4.6486,4.5465,0;5.9489,5.7178,0;5.3919,3.8775,0;.4992,2.5426,0;-2.1119,11.049,0;1.0014,0,0;-.3691,4.0413,0;.5007,1.5426,0;-2.1027,5.0386,0;4.0565,5.3611,0;4.0567,3.7317,0;-.3707,5.0413,0;-3.1119,11.0475,0;-1.1119,11.0505,0;-2.1134,12.049,0;-3.4078,8.2835,0;-.8075,8.2875,0;.929,5.2984,0;-3.4112,9.7881,0;-.8087,9.792,0;2.2306,6.0577,0;2.2307,3.0461,0;-.2944,-.4041,0;-.7821,1.1062,0;1.7888,1.1058,0;-2.5384,6.788,0;-.8064,6.7906,0;5.6143,6.0893,0;6.2835,5.3463,0;6.3204,6.0524,0;5.7264,4.2492,0;5.0574,3.5059,0;5.7635,3.543,0;.9992,2.5434,0;-.0008,2.5418,0;

Duplicates CHEMBL5186977

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186977.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186977.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186977.sdf

Formula	C₂₄H₂₀F₃N₃O₄
MW	471.44
InChIKey	NFPDJHSOFQSTGP-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	54
Number_Heavy_Atoms	34
Number_Rings	4
Number_Bonds	57
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	7
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	7
Lipinski_Violations	1
XLogP3	0
XLogP	6.75
logP	5.0701
PSA	74.94
MR	117.696
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-160.75453
PM7_Total_Energy_ev	-6351.7842
PM7_Electronic_Energy_ev	-47808.88611
PM7_Dipole_Debye	6.29729
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.08
PM7_LUMO_Energy_ev	-1.509
PM7_COSMO_Area_square_ang	468.81
PM7_COSMO_Volue_cubic_ang	527.72
PM7_Electron_Affinity_ev	1.509
PM7_Ionization_Energy_ev	9.08
PM7_Energy_Gap_ev	7.571
PM7_Global_Hardness_ev	3.7855
PM7_Global_Softness_ev	0.2641658961828028
PM7_Chemical_Potential_ev	-5.2945
PM7_Electronigativity_ev	5.2945
PM7_Back_Donation_Energy_ev	-0.946375
PM7_Electrophilicity_ev	3.7025135715229163
OPENEYE_Name	[(~{Z})-[1-(2,2-dimethyl-1,3-benzodioxol-5-yl)-2-imidazol-1-yl-ethylidene]amino] (~{E})-3-[4-(trifluoromethyl)phenyl]prop-2-enoate
SMILES	c1cc(ccc1C=CC(=O)ON=C(c2ccc3c(c2)OC(O3)(C)C)Cn4ccnc4)C(F)(F)F
Canonical_SMILES	O=C(O/N=C(/c1ccc2c(c1)OC(O2)(C)C)Cn1ccnc1)/C=C/c1ccc(cc1)C(F)(F)F
InChI	1/C24H20F3N3O4/c1-23(2)32-20-9-6-17(13-21(20)33-23)19(14-30-12-11-28-15-30)29-34-22(31)10-5-16-3-7-18(8-4-16)24(25,26)27/h3-13,15H,14H2,1-2H3
InChI_3D	1S/C24H20F3N3O4/c1-23(2)32-20-9-6-17(13-21(20)33-23)19(14-30-12-11-28-15-30)29-34-22(31)10-5-16-3-7-18(8-4-16)24(25,26)27/h3-13,15H,14H2,1-2H3/b10-5+,29-19+
AuxInfo	1/0/N:21,22,1,2,16,3,4,5,6,17,8,9,7,23,10,11,12,13,18,14,15,19,20,24,32,33,34,25,26,27,28,29,30,31/E:(1,2)(3,4)(7,8)(25,26,27)/rA:54nCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOFFFHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s2;d3;;;d8;;s1d2;s3d7;s4d5;s6;s7d14;s11;w16;s12;s17;;s20;s20;s18;s13;s8d10;w18;s9s10s23;d19;s14s20;s15s20;s19s26;s24;s24;s24;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s16;s17;s21;s21;s21;s22;s22;s22;s23;s23;/rC:-2.9756,8.5348,0;-1.2406,8.5374,0;1.3628,5.0497,0;-2.9771,9.54,0;-1.2421,9.5426,0;2.2307,5.5577,0;2.231,3.5461,0;;-.3065,.9519,0;1.3131,.9519,0;-2.1073,8.0386,0;1.3629,4.0439,0;-2.1104,10.049,0;3.0988,5.0499,0;3.0989,4.0428,0;-2.1058,7.0386,0;-1.239,6.5399,0;.4976,3.5426,0;-1.2375,5.5399,0;4.6486,4.5465,0;5.9489,5.7178,0;5.3919,3.8775,0;.4992,2.5426,0;-2.1119,11.049,0;1.0014,0,0;-.3691,4.0413,0;.5007,1.5426,0;-2.1027,5.0386,0;4.0565,5.3611,0;4.0567,3.7317,0;-.3707,5.0413,0;-3.1119,11.0475,0;-1.1119,11.0505,0;-2.1134,12.049,0;-3.4078,8.2835,0;-.8075,8.2875,0;.929,5.2984,0;-3.4112,9.7881,0;-.8087,9.792,0;2.2306,6.0577,0;2.2307,3.0461,0;-.2944,-.4041,0;-.7821,1.1062,0;1.7888,1.1058,0;-2.5384,6.788,0;-.8064,6.7906,0;5.6143,6.0893,0;6.2835,5.3463,0;6.3204,6.0524,0;5.7264,4.2492,0;5.0574,3.5059,0;5.7635,3.543,0;.9992,2.5434,0;-.0008,2.5418,0;
Duplicates	CHEMBL5186977
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186977.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186977.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186977.sdf