CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5194925 (2537581)

Formula C₁₉H₉F₉N₄O

MW 480.31

InChIKey LWGGEAFRPPGPBX-XIPNIRHDNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 42

Number_Heavy_Atoms 33

Number_Rings 3

Number_Bonds 44

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 4.5

logP 5.5837

PSA 73.8

MR 94.7164

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -364.34158

PM7_Total_Energy_ev -7685.57701

PM7_Electronic_Energy_ev -52942.46454

PM7_Dipole_Debye 5.49275

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -10.19

PM7_LUMO_Energy_ev -1.904

PM7_COSMO_Area_square_ang 395.93

PM7_COSMO_Volue_cubic_ang 474.34

PM7_Electron_Affinity_ev 1.904

PM7_Ionization_Energy_ev 10.19

PM7_Energy_Gap_ev 8.286

PM7_Global_Hardness_ev 4.143

PM7_Global_Softness_ev 0.24137098720733768

PM7_Chemical_Potential_ev -6.047

PM7_Electronigativity_ev 6.047

PM7_Back_Donation_Energy_ev -1.03575

PM7_Electrophilicity_ev 4.413010982379918

OPENEYE_Name (~{E})-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-2-(3,4,5-trifluorophenyl)prop-2-enamide

SMILES c1c(cc(cc1C(F)(F)F)C(F)(F)F)c2ncn(n2)C=C(c3cc(c(c(c3)F)F)F)C(=O)N

Canonical_SMILES NC(=O)/C(=C/n1cnc(n1)c1cc(cc(c1)C(F)(F)F)C(F)(F)F)/c1cc(F)c(c(c1)F)F

InChI 1/C19H9F9N4O/c20-13-3-8(4-14(21)15(13)22)12(16(29)33)6-32-7-30-17(31-32)9-1-10(18(23,24)25)5-11(2-9)19(26,27)28/h1-7H,(H2,29,33)/f/h29H2

InChI_3D 1S/C19H9F9N4O/c20-13-3-8(4-14(21)15(13)22)12(16(29)33)6-32-7-30-17(31-32)9-1-10(18(23,24)25)5-11(2-9)19(26,27)28/h1-7H,(H2,29,33)/b12-6+

AuxInfo 1/1/N:1,2,3,4,5,15,6,8,7,9,10,16,11,12,13,17,14,18,19,25,26,27,28,29,30,31,32,33,23,20,21,22,24/E:(1,2)(3,4)(10,11)(13,14)(18,19)(20,21)(23,24,25,26,27,28)/F:m/E:m/rA:42nCCCCCCCCCCCCCCCCCCCNNNNOFFFFFFFFFHHHHHHHHH/rB:;;;;;d1s2;d3s4;s1d5;d2s5;s3;d4;d11s12;s7;;s8w15;s16;s9;s10;d6s14;d14;s6s15s21;s17;d17;s11;s12;s13;s18;s18;s18;s19;s19;s19;s1;s2;s3;s4;s5;s6;s15;s23;s23;/rC:1.4883,-2.6752,0;2.8948,-1.6591,0;.8001,4.3383,0;2.5351,4.3409,0;3.0715,-3.3851,0;;1.8948,-1.7615,0;1.6684,3.8421,0;2.0716,-3.4875,0;3.4882,-2.4704,0;.7986,5.3435,0;2.5336,5.3461,0;1.6653,5.8525,0;1.308,-.9518,0;.8058,1.5908,0;1.671,2.0921,0;2.5378,1.5934,0;1.6611,-4.3994,0;4.483,-2.3685,0;.3065,-.9518,0;1.6198,0,0;.8073,.5908,0;3.4031,2.0948,0;2.5393,.5934,0;-.0697,5.8396,0;3.4003,5.8449,0;1.6638,6.8525,0;2.573,-4.8099,0;.7492,-3.9889,0;1.2506,-5.3112,0;4.3811,-1.3737,0;4.5849,-3.3633,0;5.4778,-2.2666,0;.9909,-2.7261,0;3.098,-1.2023,0;.3678,4.087,0;2.9681,4.091,0;3.3632,-3.7912,0;-.4756,.1543,0;.3724,1.8401,0;3.4023,2.5948,0;3.8365,1.8454,0;

Duplicates CHEMBL5194925

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194925.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194925.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194925.sdf

Formula	C₁₉H₉F₉N₄O
MW	480.31
InChIKey	LWGGEAFRPPGPBX-XIPNIRHDNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	42
Number_Heavy_Atoms	33
Number_Rings	3
Number_Bonds	44
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	4.5
logP	5.5837
PSA	73.8
MR	94.7164
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-364.34158
PM7_Total_Energy_ev	-7685.57701
PM7_Electronic_Energy_ev	-52942.46454
PM7_Dipole_Debye	5.49275
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-10.19
PM7_LUMO_Energy_ev	-1.904
PM7_COSMO_Area_square_ang	395.93
PM7_COSMO_Volue_cubic_ang	474.34
PM7_Electron_Affinity_ev	1.904
PM7_Ionization_Energy_ev	10.19
PM7_Energy_Gap_ev	8.286
PM7_Global_Hardness_ev	4.143
PM7_Global_Softness_ev	0.24137098720733768
PM7_Chemical_Potential_ev	-6.047
PM7_Electronigativity_ev	6.047
PM7_Back_Donation_Energy_ev	-1.03575
PM7_Electrophilicity_ev	4.413010982379918
OPENEYE_Name	(~{E})-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-2-(3,4,5-trifluorophenyl)prop-2-enamide
SMILES	c1c(cc(cc1C(F)(F)F)C(F)(F)F)c2ncn(n2)C=C(c3cc(c(c(c3)F)F)F)C(=O)N
Canonical_SMILES	NC(=O)/C(=C/n1cnc(n1)c1cc(cc(c1)C(F)(F)F)C(F)(F)F)/c1cc(F)c(c(c1)F)F
InChI	1/C19H9F9N4O/c20-13-3-8(4-14(21)15(13)22)12(16(29)33)6-32-7-30-17(31-32)9-1-10(18(23,24)25)5-11(2-9)19(26,27)28/h1-7H,(H2,29,33)/f/h29H2
InChI_3D	1S/C19H9F9N4O/c20-13-3-8(4-14(21)15(13)22)12(16(29)33)6-32-7-30-17(31-32)9-1-10(18(23,24)25)5-11(2-9)19(26,27)28/h1-7H,(H2,29,33)/b12-6+
AuxInfo	1/1/N:1,2,3,4,5,15,6,8,7,9,10,16,11,12,13,17,14,18,19,25,26,27,28,29,30,31,32,33,23,20,21,22,24/E:(1,2)(3,4)(10,11)(13,14)(18,19)(20,21)(23,24,25,26,27,28)/F:m/E:m/rA:42nCCCCCCCCCCCCCCCCCCCNNNNOFFFFFFFFFHHHHHHHHH/rB:;;;;;d1s2;d3s4;s1d5;d2s5;s3;d4;d11s12;s7;;s8w15;s16;s9;s10;d6s14;d14;s6s15s21;s17;d17;s11;s12;s13;s18;s18;s18;s19;s19;s19;s1;s2;s3;s4;s5;s6;s15;s23;s23;/rC:1.4883,-2.6752,0;2.8948,-1.6591,0;.8001,4.3383,0;2.5351,4.3409,0;3.0715,-3.3851,0;;1.8948,-1.7615,0;1.6684,3.8421,0;2.0716,-3.4875,0;3.4882,-2.4704,0;.7986,5.3435,0;2.5336,5.3461,0;1.6653,5.8525,0;1.308,-.9518,0;.8058,1.5908,0;1.671,2.0921,0;2.5378,1.5934,0;1.6611,-4.3994,0;4.483,-2.3685,0;.3065,-.9518,0;1.6198,0,0;.8073,.5908,0;3.4031,2.0948,0;2.5393,.5934,0;-.0697,5.8396,0;3.4003,5.8449,0;1.6638,6.8525,0;2.573,-4.8099,0;.7492,-3.9889,0;1.2506,-5.3112,0;4.3811,-1.3737,0;4.5849,-3.3633,0;5.4778,-2.2666,0;.9909,-2.7261,0;3.098,-1.2023,0;.3678,4.087,0;2.9681,4.091,0;3.3632,-3.7912,0;-.4756,.1543,0;.3724,1.8401,0;3.4023,2.5948,0;3.8365,1.8454,0;
Duplicates	CHEMBL5194925
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194925.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194925.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194925.sdf