CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5191587 (2533926)

Formula C₂₂H₁₄F₆N₄O₃

MW 496.38

InChIKey DVDUMPPRNFRTRO-SREBMQDQNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 49

Number_Heavy_Atoms 35

Number_Rings 4

Number_Bonds 52

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 7

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 4.7

logP 4.2138

PSA 81.91

MR 110.947

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -281.86378

PM7_Total_Energy_ev -7314.32955

PM7_Electronic_Energy_ev -56948.80613

PM7_Dipole_Debye 3.27049

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.517

PM7_LUMO_Energy_ev -1.441

PM7_COSMO_Area_square_ang 415.43

PM7_COSMO_Volue_cubic_ang 510.49

PM7_Electron_Affinity_ev 1.441

PM7_Ionization_Energy_ev 9.517

PM7_Energy_Gap_ev 8.076

PM7_Global_Hardness_ev 4.038

PM7_Global_Softness_ev 0.24764735017335315

PM7_Chemical_Potential_ev -5.479

PM7_Electronigativity_ev 5.479

PM7_Back_Donation_Energy_ev -1.0095

PM7_Electrophilicity_ev 3.7171175086676573

OPENEYE_Name 3-[2,6-difluoro-4-(4-fluorophenyl)phenoxy]-1-[(4-methyl-5-oxo-1~{H}-1,2,4-triazol-3-yl)methyl]-4-(trifluoromethyl)pyridin-2-one

SMILES c1cc(ccc1c2cc(c(c(c2)F)Oc3c(ccn(c3=O)Cc4n[nH]c(=O)n4C)C(F)(F)F)F)F

Canonical_SMILES Fc1ccc(cc1)c1cc(F)c(c(c1)F)Oc1c(=O)n(ccc1C(F)(F)F)Cc1n[nH]c(=O)n1C

InChI 1/C22H14F6N4O3/c1-31-17(29-30-21(31)34)10-32-7-6-14(22(26,27)28)18(20(32)33)35-19-15(24)8-12(9-16(19)25)11-2-4-13(23)5-3-11/h2-9H,10H2,1H3,(H,30,34)/f/h30H

InChI_3D 1S/C22H14F6N4O3/c1-31-17(29-30-21(31)34)10-32-7-6-14(22(26,27)28)18(20(32)33)35-19-15(24)8-12(9-16(19)25)11-2-4-13(23)5-3-11/h2-9H,10H2,1H3,(H,30,34)

AuxInfo 1/1/N:20,1,2,3,4,13,14,5,6,21,7,8,10,15,11,12,18,16,9,17,19,22,30,31,32,33,34,35,23,24,26,25,27,28,29/E:(2,3)(4,5)(8,9)(15,16)(24,25)(26,27,28)/F:m/E:m/rA:49nCCCCCCCCCCCCCCCCCCCCCCNNNNOOOFFFFFFHHHHHHHHHHHHHH/rB:;d1;s2;;;s1d2;d5s6s7;;s3d4;s5d9;d6s9;;d13;s13;d15;s16;;;;s18;s15;d18;s19s23;s14s17s21;s18s19s20;d17;d19;s9s16;s10;s11;s12;s22;s22;s22;s1;s2;s3;s4;s5;s6;s13;s14;s20;s20;s20;s21;s21;s24;/rC:7.3716,1.4727,0;6.5129,2.9803,0;8.245,1.9702,0;7.3863,3.4778,0;5.6337,.4854,0;4.7727,1.9918,0;6.5099,1.9803,0;5.641,1.4854,0;3.8986,.4931,0;8.2568,2.9753,0;4.7669,-.0133,0;3.8971,1.4982,0;-.8675,.4975,0;-.8675,1.5027,0;;.8675,.4975,0;.8675,1.5027,0;0,4.0104,0;-.5006,5.5486,0;-1.762,4.2892,0;0,3.0104,0;0,-1,0;.811,4.5981,0;.4998,5.5533,0;0,2.0104,0;-.8109,4.5981,0;1.735,2.0001,0;-1.0897,6.3567,0;2.3818,-.3797,0;9.1258,3.4702,0;4.7639,-1.0133,0;3.0333,2.0021,0;1,-1,0;-1,-1,0;0,-2,0;7.3679,.9728,0;6.081,3.2323,0;8.6758,1.7164,0;7.3878,3.9778,0;6.0656,.2335,0;4.7764,2.4918,0;-1.3001,.2469,0;-1.3012,1.7514,0;-1.6076,3.8136,0;-1.9165,4.7647,0;-2.2376,4.1347,0;-.5,3.0104,0;.5,3.0104,0;.7926,5.9586,0;

Duplicates CHEMBL5191587

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191587.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191587.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191587.sdf

Formula	C₂₂H₁₄F₆N₄O₃
MW	496.38
InChIKey	DVDUMPPRNFRTRO-SREBMQDQNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	49
Number_Heavy_Atoms	35
Number_Rings	4
Number_Bonds	52
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	7
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	4.7
logP	4.2138
PSA	81.91
MR	110.947
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-281.86378
PM7_Total_Energy_ev	-7314.32955
PM7_Electronic_Energy_ev	-56948.80613
PM7_Dipole_Debye	3.27049
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.517
PM7_LUMO_Energy_ev	-1.441
PM7_COSMO_Area_square_ang	415.43
PM7_COSMO_Volue_cubic_ang	510.49
PM7_Electron_Affinity_ev	1.441
PM7_Ionization_Energy_ev	9.517
PM7_Energy_Gap_ev	8.076
PM7_Global_Hardness_ev	4.038
PM7_Global_Softness_ev	0.24764735017335315
PM7_Chemical_Potential_ev	-5.479
PM7_Electronigativity_ev	5.479
PM7_Back_Donation_Energy_ev	-1.0095
PM7_Electrophilicity_ev	3.7171175086676573
OPENEYE_Name	3-[2,6-difluoro-4-(4-fluorophenyl)phenoxy]-1-[(4-methyl-5-oxo-1~{H}-1,2,4-triazol-3-yl)methyl]-4-(trifluoromethyl)pyridin-2-one
SMILES	c1cc(ccc1c2cc(c(c(c2)F)Oc3c(ccn(c3=O)Cc4n[nH]c(=O)n4C)C(F)(F)F)F)F
Canonical_SMILES	Fc1ccc(cc1)c1cc(F)c(c(c1)F)Oc1c(=O)n(ccc1C(F)(F)F)Cc1n[nH]c(=O)n1C
InChI	1/C22H14F6N4O3/c1-31-17(29-30-21(31)34)10-32-7-6-14(22(26,27)28)18(20(32)33)35-19-15(24)8-12(9-16(19)25)11-2-4-13(23)5-3-11/h2-9H,10H2,1H3,(H,30,34)/f/h30H
InChI_3D	1S/C22H14F6N4O3/c1-31-17(29-30-21(31)34)10-32-7-6-14(22(26,27)28)18(20(32)33)35-19-15(24)8-12(9-16(19)25)11-2-4-13(23)5-3-11/h2-9H,10H2,1H3,(H,30,34)
AuxInfo	1/1/N:20,1,2,3,4,13,14,5,6,21,7,8,10,15,11,12,18,16,9,17,19,22,30,31,32,33,34,35,23,24,26,25,27,28,29/E:(2,3)(4,5)(8,9)(15,16)(24,25)(26,27,28)/F:m/E:m/rA:49nCCCCCCCCCCCCCCCCCCCCCCNNNNOOOFFFFFFHHHHHHHHHHHHHH/rB:;d1;s2;;;s1d2;d5s6s7;;s3d4;s5d9;d6s9;;d13;s13;d15;s16;;;;s18;s15;d18;s19s23;s14s17s21;s18s19s20;d17;d19;s9s16;s10;s11;s12;s22;s22;s22;s1;s2;s3;s4;s5;s6;s13;s14;s20;s20;s20;s21;s21;s24;/rC:7.3716,1.4727,0;6.5129,2.9803,0;8.245,1.9702,0;7.3863,3.4778,0;5.6337,.4854,0;4.7727,1.9918,0;6.5099,1.9803,0;5.641,1.4854,0;3.8986,.4931,0;8.2568,2.9753,0;4.7669,-.0133,0;3.8971,1.4982,0;-.8675,.4975,0;-.8675,1.5027,0;;.8675,.4975,0;.8675,1.5027,0;0,4.0104,0;-.5006,5.5486,0;-1.762,4.2892,0;0,3.0104,0;0,-1,0;.811,4.5981,0;.4998,5.5533,0;0,2.0104,0;-.8109,4.5981,0;1.735,2.0001,0;-1.0897,6.3567,0;2.3818,-.3797,0;9.1258,3.4702,0;4.7639,-1.0133,0;3.0333,2.0021,0;1,-1,0;-1,-1,0;0,-2,0;7.3679,.9728,0;6.081,3.2323,0;8.6758,1.7164,0;7.3878,3.9778,0;6.0656,.2335,0;4.7764,2.4918,0;-1.3001,.2469,0;-1.3012,1.7514,0;-1.6076,3.8136,0;-1.9165,4.7647,0;-2.2376,4.1347,0;-.5,3.0104,0;.5,3.0104,0;.7926,5.9586,0;
Duplicates	CHEMBL5191587
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191587.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191587.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191587.sdf