CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5193037 (2535493)

Formula C₁₉H₁₂F₃N₅O₂

MW 399.34

InChIKey ZIOBBXXSMMVFOD-LELJVTLKNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 41

Number_Heavy_Atoms 29

Number_Rings 4

Number_Bonds 44

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 7

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 2.63

logP 4.6653

PSA 106.93

MR 96.3696

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -68.94555

PM7_Total_Energy_ev -5411.87772

PM7_Electronic_Energy_ev -37062.67934

PM7_Dipole_Debye 7.91672

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.521

PM7_LUMO_Energy_ev -2.003

PM7_COSMO_Area_square_ang 389.16

PM7_COSMO_Volue_cubic_ang 422.28

PM7_Electron_Affinity_ev 2.003

PM7_Ionization_Energy_ev 9.521

PM7_Energy_Gap_ev 7.518

PM7_Global_Hardness_ev 3.759

PM7_Global_Softness_ev 0.26602819898909286

PM7_Chemical_Potential_ev -5.762

PM7_Electronigativity_ev 5.762

PM7_Back_Donation_Energy_ev -0.93975

PM7_Electrophilicity_ev 4.416153764299016

OPENEYE_Name 4-(benzofuran-2-yl)-6-[6-(trifluoromethyl)-3-pyridyl]pyrimidine-2-carbohydrazide

SMILES c1ccc2c(c1)cc(o2)c3cc(nc(n3)C(=O)NN)c4ccc(nc4)C(F)(F)F

Canonical_SMILES NNC(=O)c1nc(cc(n1)c1cc2c(o1)cccc2)c1ccc(nc1)C(F)(F)F

InChI 1/C19H12F3N5O2/c20-19(21,22)16-6-5-11(9-24-16)12-8-13(26-17(25-12)18(28)27-23)15-7-10-3-1-2-4-14(10)29-15/h1-9H,23H2,(H,27,28)/f/h27H

InChI_3D 1S/C19H12F3N5O2/c20-19(21,22)16-6-5-11(9-24-16)12-8-13(26-17(25-12)18(28)27-23)15-7-10-3-1-2-4-14(10)29-15/h1-9H,23H2,(H,27,28)

AuxInfo 1/1/N:1,2,3,5,4,6,7,8,9,10,11,13,14,12,15,16,17,18,19,27,28,29,23,20,21,22,24,25,26/E:(20,21,22)/F:m/E:m/rA:41nCCCCCCCCCCCCCCCCCCCNNNNNOOFFFHHHHHHHHHHHH/rB:d1;s1;;s2;d4;;;;d3s7;s4d9;d5s10;d8s11;s8;d7s14;s6;;s17;s16;s9d16;s13d17;d14s17;;s18s23;d18;s12s15;s19;s19;s19;s1;s2;s3;s4;s5;s6;s7;s8;s9;s23;s23;s24;/rC:3.0772,-5.7982,0;2.0714,-5.7937,0;3.5788,-4.9324,0;;1.5672,-4.9235,0;-.8675,.4975,0;3.4015,-3.1058,0;1.7284,-1.0088,0;.8675,1.5027,0;3.086,-4.0622,0;.8675,.4975,0;2.079,-4.0578,0;1.7328,-.0038,0;2.5937,-1.5102,0;2.5893,-2.5102,0;-.8675,1.5027,0;3.4676,-.0113,0;4.3372,.4824,0;-1.735,2.0001,0;0,2.0104,0;2.6024,.5,0;3.4632,-1.0164,0;6.0692,.4699,0;5.1996,-.0238,0;4.3444,1.4824,0;1.7721,-3.0986,0;-2.2324,1.1326,0;-1.2376,2.8676,0;-2.6025,2.4976,0;3.3259,-6.2319,0;1.8208,-6.2264,0;4.0788,-4.9348,0;0,-.5,0;1.0672,-4.9213,0;-1.3001,.2469,0;3.8777,-2.9534,0;1.2947,-1.2576,0;1.3012,1.7514,0;6.5004,.2168,0;6.0728,.9699,0;5.196,-.5238,0;

Duplicates CHEMBL5193037

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193037.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193037.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193037.sdf

Formula	C₁₉H₁₂F₃N₅O₂
MW	399.34
InChIKey	ZIOBBXXSMMVFOD-LELJVTLKNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	41
Number_Heavy_Atoms	29
Number_Rings	4
Number_Bonds	44
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	7
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	2.63
logP	4.6653
PSA	106.93
MR	96.3696
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-68.94555
PM7_Total_Energy_ev	-5411.87772
PM7_Electronic_Energy_ev	-37062.67934
PM7_Dipole_Debye	7.91672
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.521
PM7_LUMO_Energy_ev	-2.003
PM7_COSMO_Area_square_ang	389.16
PM7_COSMO_Volue_cubic_ang	422.28
PM7_Electron_Affinity_ev	2.003
PM7_Ionization_Energy_ev	9.521
PM7_Energy_Gap_ev	7.518
PM7_Global_Hardness_ev	3.759
PM7_Global_Softness_ev	0.26602819898909286
PM7_Chemical_Potential_ev	-5.762
PM7_Electronigativity_ev	5.762
PM7_Back_Donation_Energy_ev	-0.93975
PM7_Electrophilicity_ev	4.416153764299016
OPENEYE_Name	4-(benzofuran-2-yl)-6-[6-(trifluoromethyl)-3-pyridyl]pyrimidine-2-carbohydrazide
SMILES	c1ccc2c(c1)cc(o2)c3cc(nc(n3)C(=O)NN)c4ccc(nc4)C(F)(F)F
Canonical_SMILES	NNC(=O)c1nc(cc(n1)c1cc2c(o1)cccc2)c1ccc(nc1)C(F)(F)F
InChI	1/C19H12F3N5O2/c20-19(21,22)16-6-5-11(9-24-16)12-8-13(26-17(25-12)18(28)27-23)15-7-10-3-1-2-4-14(10)29-15/h1-9H,23H2,(H,27,28)/f/h27H
InChI_3D	1S/C19H12F3N5O2/c20-19(21,22)16-6-5-11(9-24-16)12-8-13(26-17(25-12)18(28)27-23)15-7-10-3-1-2-4-14(10)29-15/h1-9H,23H2,(H,27,28)
AuxInfo	1/1/N:1,2,3,5,4,6,7,8,9,10,11,13,14,12,15,16,17,18,19,27,28,29,23,20,21,22,24,25,26/E:(20,21,22)/F:m/E:m/rA:41nCCCCCCCCCCCCCCCCCCCNNNNNOOFFFHHHHHHHHHHHH/rB:d1;s1;;s2;d4;;;;d3s7;s4d9;d5s10;d8s11;s8;d7s14;s6;;s17;s16;s9d16;s13d17;d14s17;;s18s23;d18;s12s15;s19;s19;s19;s1;s2;s3;s4;s5;s6;s7;s8;s9;s23;s23;s24;/rC:3.0772,-5.7982,0;2.0714,-5.7937,0;3.5788,-4.9324,0;;1.5672,-4.9235,0;-.8675,.4975,0;3.4015,-3.1058,0;1.7284,-1.0088,0;.8675,1.5027,0;3.086,-4.0622,0;.8675,.4975,0;2.079,-4.0578,0;1.7328,-.0038,0;2.5937,-1.5102,0;2.5893,-2.5102,0;-.8675,1.5027,0;3.4676,-.0113,0;4.3372,.4824,0;-1.735,2.0001,0;0,2.0104,0;2.6024,.5,0;3.4632,-1.0164,0;6.0692,.4699,0;5.1996,-.0238,0;4.3444,1.4824,0;1.7721,-3.0986,0;-2.2324,1.1326,0;-1.2376,2.8676,0;-2.6025,2.4976,0;3.3259,-6.2319,0;1.8208,-6.2264,0;4.0788,-4.9348,0;0,-.5,0;1.0672,-4.9213,0;-1.3001,.2469,0;3.8777,-2.9534,0;1.2947,-1.2576,0;1.3012,1.7514,0;6.5004,.2168,0;6.0728,.9699,0;5.196,-.5238,0;
Duplicates	CHEMBL5193037
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193037.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193037.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193037.sdf