CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5188168 (2530119)

Formula C₁₉H₁₀F₉N₅O

MW 495.32

InChIKey PYGCJMYNLPWPIR-XIPNIRHDNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 44

Number_Heavy_Atoms 34

Number_Rings 3

Number_Bonds 46

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 6

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 3.75

logP 5.5802

PSA 86.69

MR 97.6394

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -374.38706

PM7_Total_Energy_ev -7885.86422

PM7_Electronic_Energy_ev -56042.97576

PM7_Dipole_Debye 6.37637

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.197

PM7_LUMO_Energy_ev -1.94

PM7_COSMO_Area_square_ang 403.36

PM7_COSMO_Volue_cubic_ang 490.03

PM7_Electron_Affinity_ev 1.94

PM7_Ionization_Energy_ev 10.197

PM7_Energy_Gap_ev 8.257

PM7_Global_Hardness_ev 4.1285

PM7_Global_Softness_ev 0.24221872350732712

PM7_Chemical_Potential_ev -6.0685

PM7_Electronigativity_ev 6.0685

PM7_Back_Donation_Energy_ev -1.032125

PM7_Electrophilicity_ev 4.4600571938960885

OPENEYE_Name (~{E})-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-2-[6-(trifluoromethyl)-3-pyridyl]prop-2-enamide

SMILES c1cc(ncc1C(=Cn2cnc(n2)c3cc(cc(c3)C(F)(F)F)C(F)(F)F)C(=O)N)C(F)(F)F

Canonical_SMILES NC(=O)/C(=C/n1cnc(n1)c1cc(cc(c1)C(F)(F)F)C(F)(F)F)/c1ccc(nc1)C(F)(F)F

InChI 1/C19H10F9N5O/c20-17(21,22)11-3-10(4-12(5-11)18(23,24)25)16-31-8-33(32-16)7-13(15(29)34)9-1-2-14(30-6-9)19(26,27)28/h1-8H,(H2,29,34)/f/h29H2

InChI_3D 1S/C19H10F9N5O/c20-17(21,22)11-3-10(4-12(5-11)18(23,24)25)16-31-8-33(32-16)7-13(15(29)34)9-1-2-14(30-6-9)19(26,27)28/h1-8H,(H2,29,34)/b13-7+

AuxInfo 1/1/N:1,2,3,4,5,6,14,7,9,8,10,11,15,12,16,13,17,18,19,26,27,28,29,30,31,32,33,34,24,20,21,22,23,25/E:(3,4)(11,12)(17,18)(20,21,22,23,24,25)(26,27,28)/F:m/E:m/rA:44nCCCCCCCCCCCCCCCCCCCNNNNNOFFFFFFFFFHHHHHHHHHH/rB:d1;;;;;;d3s4;s1d6;s3d5;d4s5;s2;s8;;s9w14;s15;s10;s11;s12;s6d12;d7s13;d13;s7s14s22;s16;d16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s1;s2;s3;s4;s5;s6;s7;s14;s24;s24;/rC:;-.8675,.4975,0;6.4114,-2.9336,0;6.2399,-1.207,0;7.8209,-1.9216,0;.8675,1.5027,0;3.3507,-2.8758,0;5.8258,-2.123,0;.8675,.4975,0;7.4068,-2.8376,0;7.2395,-1.1017,0;-.8675,1.5027,0;4.8309,-2.2234,0;2.3803,-1.3797,0;2.3818,-.3797,0;3.2485,.119,0;7.9889,-3.6508,0;7.6514,-.1904,0;-1.735,2.0001,0;0,2.0104,0;4.3276,-3.0892,0;4.1647,-1.4754,0;3.2456,-1.881,0;3.25,1.119,0;4.1138,-.3822,0;8.802,-3.0687,0;7.1757,-4.2328,0;8.5709,-4.4639,0;6.7401,.2214,0;8.5626,-.6023,0;8.0632,.7208,0;-2.2324,1.1326,0;-1.2376,2.8676,0;-2.6025,2.4976,0;0,-.5,0;-1.3001,.2469,0;6.2055,-3.3893,0;5.9471,-.8017,0;8.3186,-1.8736,0;1.3012,1.7514,0;2.9782,-3.2094,0;1.9469,-1.6291,0;2.8173,1.3697,0;3.6833,1.3684,0;

Duplicates CHEMBL5188168

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188168.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188168.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188168.sdf

Formula	C₁₉H₁₀F₉N₅O
MW	495.32
InChIKey	PYGCJMYNLPWPIR-XIPNIRHDNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	44
Number_Heavy_Atoms	34
Number_Rings	3
Number_Bonds	46
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	6
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	3.75
logP	5.5802
PSA	86.69
MR	97.6394
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-374.38706
PM7_Total_Energy_ev	-7885.86422
PM7_Electronic_Energy_ev	-56042.97576
PM7_Dipole_Debye	6.37637
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.197
PM7_LUMO_Energy_ev	-1.94
PM7_COSMO_Area_square_ang	403.36
PM7_COSMO_Volue_cubic_ang	490.03
PM7_Electron_Affinity_ev	1.94
PM7_Ionization_Energy_ev	10.197
PM7_Energy_Gap_ev	8.257
PM7_Global_Hardness_ev	4.1285
PM7_Global_Softness_ev	0.24221872350732712
PM7_Chemical_Potential_ev	-6.0685
PM7_Electronigativity_ev	6.0685
PM7_Back_Donation_Energy_ev	-1.032125
PM7_Electrophilicity_ev	4.4600571938960885
OPENEYE_Name	(~{E})-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-2-[6-(trifluoromethyl)-3-pyridyl]prop-2-enamide
SMILES	c1cc(ncc1C(=Cn2cnc(n2)c3cc(cc(c3)C(F)(F)F)C(F)(F)F)C(=O)N)C(F)(F)F
Canonical_SMILES	NC(=O)/C(=C/n1cnc(n1)c1cc(cc(c1)C(F)(F)F)C(F)(F)F)/c1ccc(nc1)C(F)(F)F
InChI	1/C19H10F9N5O/c20-17(21,22)11-3-10(4-12(5-11)18(23,24)25)16-31-8-33(32-16)7-13(15(29)34)9-1-2-14(30-6-9)19(26,27)28/h1-8H,(H2,29,34)/f/h29H2
InChI_3D	1S/C19H10F9N5O/c20-17(21,22)11-3-10(4-12(5-11)18(23,24)25)16-31-8-33(32-16)7-13(15(29)34)9-1-2-14(30-6-9)19(26,27)28/h1-8H,(H2,29,34)/b13-7+
AuxInfo	1/1/N:1,2,3,4,5,6,14,7,9,8,10,11,15,12,16,13,17,18,19,26,27,28,29,30,31,32,33,34,24,20,21,22,23,25/E:(3,4)(11,12)(17,18)(20,21,22,23,24,25)(26,27,28)/F:m/E:m/rA:44nCCCCCCCCCCCCCCCCCCCNNNNNOFFFFFFFFFHHHHHHHHHH/rB:d1;;;;;;d3s4;s1d6;s3d5;d4s5;s2;s8;;s9w14;s15;s10;s11;s12;s6d12;d7s13;d13;s7s14s22;s16;d16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s1;s2;s3;s4;s5;s6;s7;s14;s24;s24;/rC:;-.8675,.4975,0;6.4114,-2.9336,0;6.2399,-1.207,0;7.8209,-1.9216,0;.8675,1.5027,0;3.3507,-2.8758,0;5.8258,-2.123,0;.8675,.4975,0;7.4068,-2.8376,0;7.2395,-1.1017,0;-.8675,1.5027,0;4.8309,-2.2234,0;2.3803,-1.3797,0;2.3818,-.3797,0;3.2485,.119,0;7.9889,-3.6508,0;7.6514,-.1904,0;-1.735,2.0001,0;0,2.0104,0;4.3276,-3.0892,0;4.1647,-1.4754,0;3.2456,-1.881,0;3.25,1.119,0;4.1138,-.3822,0;8.802,-3.0687,0;7.1757,-4.2328,0;8.5709,-4.4639,0;6.7401,.2214,0;8.5626,-.6023,0;8.0632,.7208,0;-2.2324,1.1326,0;-1.2376,2.8676,0;-2.6025,2.4976,0;0,-.5,0;-1.3001,.2469,0;6.2055,-3.3893,0;5.9471,-.8017,0;8.3186,-1.8736,0;1.3012,1.7514,0;2.9782,-3.2094,0;1.9469,-1.6291,0;2.8173,1.3697,0;3.6833,1.3684,0;
Duplicates	CHEMBL5188168
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188168.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188168.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188168.sdf