CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5190034 (2532202)

Formula C₁₅H₁₀F₃N₅O₂

MW 349.28

InChIKey BVCZEBFHZLYNHI-MPIMZMORNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 35

Number_Heavy_Atoms 25

Number_Rings 3

Number_Bonds 37

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 1.35

logP 3.5121

PSA 106.93

MR 78.8636

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -85.76316

PM7_Total_Energy_ev -4893.64146

PM7_Electronic_Energy_ev -30870.16519

PM7_Dipole_Debye 2.73883

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.773

PM7_LUMO_Energy_ev -1.955

PM7_COSMO_Area_square_ang 340.04

PM7_COSMO_Volue_cubic_ang 364.07

PM7_Electron_Affinity_ev 1.955

PM7_Ionization_Energy_ev 9.773

PM7_Energy_Gap_ev 7.818

PM7_Global_Hardness_ev 3.909

PM7_Global_Softness_ev 0.2558199027884369

PM7_Chemical_Potential_ev -5.864

PM7_Electronigativity_ev 5.864

PM7_Back_Donation_Energy_ev -0.97725

PM7_Electrophilicity_ev 4.398375031977488

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

SMILES c1cc(oc1)c2cc(nc(n2)C(=O)NN)c3ccc(nc3)C(F)(F)F

Canonical_SMILES NNC(=O)c1nc(cc(n1)c1ccco1)c1ccc(nc1)C(F)(F)F

InChI 1/C15H10F3N5O2/c16-15(17,18)12-4-3-8(7-20-12)9-6-10(11-2-1-5-25-11)22-13(21-9)14(24)23-19/h1-7H,19H2,(H,23,24)/f/h23H

InChI_3D 1S/C15H10F3N5O2/c16-15(17,18)12-4-3-8(7-20-12)9-6-10(11-2-1-5-25-11)22-13(21-9)14(24)23-19/h1-7H,19H2,(H,23,24)

AuxInfo 1/1/N:1,3,2,4,7,5,6,8,9,10,11,12,13,14,15,23,24,25,19,16,17,18,20,21,22/E:(16,17,18)/F:m/E:m/rA:35nCCCCCCCCCCCCCCCNNNNNOOFFFHHHHHHHHHH/rB:;s1;d2;;;d1;s2d6;d5s8;s5;d3s10;s4;;s13;s12;s6d12;s9d13;d10s13;;s14s19;d14;s7s11;s15;s15;s15;s1;s2;s3;s4;s5;s6;s7;s19;s19;s20;/rC:3.0842,-4.0548,0;;3.3965,-3.1032,0;-.8675,.4975,0;1.7284,-1.0088,0;.8675,1.5027,0;2.0843,-4.0492,0;.8675,.4975,0;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;1.7746,-3.098,0;-2.2324,1.1326,0;-1.2376,2.8676,0;-2.6025,2.4976,0;3.3763,-4.4606,0;0,-.5,0;3.8726,-2.9507,0;-1.3001,.2469,0;1.2947,-1.2576,0;1.3012,1.7514,0;1.7893,-4.453,0;6.5004,.2168,0;6.0728,.9699,0;5.196,-.5238,0;

Duplicates CHEMBL5190034

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190034.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190034.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190034.sdf

Formula	C₁₅H₁₀F₃N₅O₂
MW	349.28
InChIKey	BVCZEBFHZLYNHI-MPIMZMORNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	35
Number_Heavy_Atoms	25
Number_Rings	3
Number_Bonds	37
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	1.35
logP	3.5121
PSA	106.93
MR	78.8636
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-85.76316
PM7_Total_Energy_ev	-4893.64146
PM7_Electronic_Energy_ev	-30870.16519
PM7_Dipole_Debye	2.73883
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.773
PM7_LUMO_Energy_ev	-1.955
PM7_COSMO_Area_square_ang	340.04
PM7_COSMO_Volue_cubic_ang	364.07
PM7_Electron_Affinity_ev	1.955
PM7_Ionization_Energy_ev	9.773
PM7_Energy_Gap_ev	7.818
PM7_Global_Hardness_ev	3.909
PM7_Global_Softness_ev	0.2558199027884369
PM7_Chemical_Potential_ev	-5.864
PM7_Electronigativity_ev	5.864
PM7_Back_Donation_Energy_ev	-0.97725
PM7_Electrophilicity_ev	4.398375031977488
OPENEYE_Name	4-(2-furyl)-6-[6-(trifluoromethyl)-3-pyridyl]pyrimidine-2-carbohydrazide
SMILES	c1cc(oc1)c2cc(nc(n2)C(=O)NN)c3ccc(nc3)C(F)(F)F
Canonical_SMILES	NNC(=O)c1nc(cc(n1)c1ccco1)c1ccc(nc1)C(F)(F)F
InChI	1/C15H10F3N5O2/c16-15(17,18)12-4-3-8(7-20-12)9-6-10(11-2-1-5-25-11)22-13(21-9)14(24)23-19/h1-7H,19H2,(H,23,24)/f/h23H
InChI_3D	1S/C15H10F3N5O2/c16-15(17,18)12-4-3-8(7-20-12)9-6-10(11-2-1-5-25-11)22-13(21-9)14(24)23-19/h1-7H,19H2,(H,23,24)
AuxInfo	1/1/N:1,3,2,4,7,5,6,8,9,10,11,12,13,14,15,23,24,25,19,16,17,18,20,21,22/E:(16,17,18)/F:m/E:m/rA:35nCCCCCCCCCCCCCCCNNNNNOOFFFHHHHHHHHHH/rB:;s1;d2;;;d1;s2d6;d5s8;s5;d3s10;s4;;s13;s12;s6d12;s9d13;d10s13;;s14s19;d14;s7s11;s15;s15;s15;s1;s2;s3;s4;s5;s6;s7;s19;s19;s20;/rC:3.0842,-4.0548,0;;3.3965,-3.1032,0;-.8675,.4975,0;1.7284,-1.0088,0;.8675,1.5027,0;2.0843,-4.0492,0;.8675,.4975,0;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;1.7746,-3.098,0;-2.2324,1.1326,0;-1.2376,2.8676,0;-2.6025,2.4976,0;3.3763,-4.4606,0;0,-.5,0;3.8726,-2.9507,0;-1.3001,.2469,0;1.2947,-1.2576,0;1.3012,1.7514,0;1.7893,-4.453,0;6.5004,.2168,0;6.0728,.9699,0;5.196,-.5238,0;
Duplicates	CHEMBL5190034
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190034.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190034.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190034.sdf