CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5190718 (2532969)

Formula C₁₇H₁₀F₆N₆O

MW 428.3

InChIKey HNVNBKKQFOEZNH-PKRZOPRNNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 40

Number_Heavy_Atoms 30

Number_Rings 3

Number_Bonds 42

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 7

HB_Donor 2

HB_Acceptor 5

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 2.11

logP 4.3329

PSA 106.68

MR 89.3946

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -201.43032

PM7_Total_Energy_ev -6428.39363

PM7_Electronic_Energy_ev -41256.60099

PM7_Dipole_Debye 2.92833

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.302

PM7_LUMO_Energy_ev -2.269

PM7_COSMO_Area_square_ang 393.2

PM7_COSMO_Volue_cubic_ang 431.08

PM7_Electron_Affinity_ev 2.269

PM7_Ionization_Energy_ev 10.302

PM7_Energy_Gap_ev 8.033

PM7_Global_Hardness_ev 4.0165

PM7_Global_Softness_ev 0.24897298643097224

PM7_Chemical_Potential_ev -6.2855

PM7_Electronigativity_ev 6.2855

PM7_Back_Donation_Energy_ev -1.004125

PM7_Electrophilicity_ev 4.9181514066973735

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

SMILES c1cc(ncc1c2cc(nc(n2)C(=O)NN)c3ccc(nc3)C(F)(F)F)C(F)(F)F

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

InChI 1/C17H10F6N6O/c18-16(19,20)12-3-1-8(6-25-12)10-5-11(28-14(27-10)15(30)29-24)9-2-4-13(26-7-9)17(21,22)23/h1-7H,24H2,(H,29,30)/f/h29H

InChI_3D 1S/C17H10F6N6O/c18-16(19,20)12-3-1-8(6-25-12)10-5-11(28-14(27-10)15(30)29-24)9-2-4-13(26-7-9)17(21,22)23/h1-7H,24H2,(H,29,30)

AuxInfo 1/1/N:1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,25,26,27,28,29,30,22,18,19,20,21,23,24/E:(1,2)(3,4)(6,7)(8,9)(10,11)(12,13)(16,17)(18,19,20,21,22,23)(25,26)(27,28)/F:m/E:m/rA:40nCCCCCCCCCCCCCCCCCNNNNNNOFFFFFFHHHHHHHHHH/rB:;d1;d2;;;;s1d6;s2d7;d5s8;s5s9;s3;s4;;s14;s12;s13;s6d12;s7d13;s10d14;d11s14;;s15s22;d15;s16;s16;s16;s17;s17;s17;s1;s2;s3;s4;s5;s6;s7;s22;s22;s23;/rC:;3.4525,-3.0152,0;-.8675,.4975,0;3.4525,-4.0153,0;1.7284,-1.0088,0;.8675,1.5027,0;1.7174,-3.0103,0;.8675,.4975,0;2.5893,-2.5102,0;1.7328,-.0038,0;2.5937,-1.5102,0;-.8675,1.5027,0;2.5805,-4.5153,0;3.4676,-.0113,0;4.3372,.4824,0;-1.735,2.0001,0;2.5806,-5.5153,0;0,2.0104,0;1.7085,-4.0154,0;2.6024,.5,0;3.4632,-1.0164,0;6.0692,.4699,0;5.1996,-.0238,0;4.3444,1.4824,0;-2.2324,1.1326,0;-1.2376,2.8676,0;-2.6025,2.4976,0;3.5806,-5.5153,0;1.5806,-5.5154,0;2.5806,-6.5153,0;0,-.5,0;3.8862,-2.7665,0;-1.3001,.2469,0;3.8851,-4.2659,0;1.2947,-1.2576,0;1.3012,1.7514,0;1.2858,-2.7578,0;6.5004,.2168,0;6.0728,.9699,0;5.196,-.5238,0;

Duplicates CHEMBL5190718

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190718.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190718.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190718.sdf

Formula	C₁₇H₁₀F₆N₆O
MW	428.3
InChIKey	HNVNBKKQFOEZNH-PKRZOPRNNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	40
Number_Heavy_Atoms	30
Number_Rings	3
Number_Bonds	42
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	7
HB_Donor	2
HB_Acceptor	5
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	2.11
logP	4.3329
PSA	106.68
MR	89.3946
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-201.43032
PM7_Total_Energy_ev	-6428.39363
PM7_Electronic_Energy_ev	-41256.60099
PM7_Dipole_Debye	2.92833
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.302
PM7_LUMO_Energy_ev	-2.269
PM7_COSMO_Area_square_ang	393.2
PM7_COSMO_Volue_cubic_ang	431.08
PM7_Electron_Affinity_ev	2.269
PM7_Ionization_Energy_ev	10.302
PM7_Energy_Gap_ev	8.033
PM7_Global_Hardness_ev	4.0165
PM7_Global_Softness_ev	0.24897298643097224
PM7_Chemical_Potential_ev	-6.2855
PM7_Electronigativity_ev	6.2855
PM7_Back_Donation_Energy_ev	-1.004125
PM7_Electrophilicity_ev	4.9181514066973735
OPENEYE_Name	4,6-bis[6-(trifluoromethyl)-3-pyridyl]pyrimidine-2-carbohydrazide
SMILES	c1cc(ncc1c2cc(nc(n2)C(=O)NN)c3ccc(nc3)C(F)(F)F)C(F)(F)F
Canonical_SMILES	NNC(=O)c1nc(cc(n1)c1ccc(nc1)C(F)(F)F)c1ccc(nc1)C(F)(F)F
InChI	1/C17H10F6N6O/c18-16(19,20)12-3-1-8(6-25-12)10-5-11(28-14(27-10)15(30)29-24)9-2-4-13(26-7-9)17(21,22)23/h1-7H,24H2,(H,29,30)/f/h29H
InChI_3D	1S/C17H10F6N6O/c18-16(19,20)12-3-1-8(6-25-12)10-5-11(28-14(27-10)15(30)29-24)9-2-4-13(26-7-9)17(21,22)23/h1-7H,24H2,(H,29,30)
AuxInfo	1/1/N:1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,25,26,27,28,29,30,22,18,19,20,21,23,24/E:(1,2)(3,4)(6,7)(8,9)(10,11)(12,13)(16,17)(18,19,20,21,22,23)(25,26)(27,28)/F:m/E:m/rA:40nCCCCCCCCCCCCCCCCCNNNNNNOFFFFFFHHHHHHHHHH/rB:;d1;d2;;;;s1d6;s2d7;d5s8;s5s9;s3;s4;;s14;s12;s13;s6d12;s7d13;s10d14;d11s14;;s15s22;d15;s16;s16;s16;s17;s17;s17;s1;s2;s3;s4;s5;s6;s7;s22;s22;s23;/rC:;3.4525,-3.0152,0;-.8675,.4975,0;3.4525,-4.0153,0;1.7284,-1.0088,0;.8675,1.5027,0;1.7174,-3.0103,0;.8675,.4975,0;2.5893,-2.5102,0;1.7328,-.0038,0;2.5937,-1.5102,0;-.8675,1.5027,0;2.5805,-4.5153,0;3.4676,-.0113,0;4.3372,.4824,0;-1.735,2.0001,0;2.5806,-5.5153,0;0,2.0104,0;1.7085,-4.0154,0;2.6024,.5,0;3.4632,-1.0164,0;6.0692,.4699,0;5.1996,-.0238,0;4.3444,1.4824,0;-2.2324,1.1326,0;-1.2376,2.8676,0;-2.6025,2.4976,0;3.5806,-5.5153,0;1.5806,-5.5154,0;2.5806,-6.5153,0;0,-.5,0;3.8862,-2.7665,0;-1.3001,.2469,0;3.8851,-4.2659,0;1.2947,-1.2576,0;1.3012,1.7514,0;1.2858,-2.7578,0;6.5004,.2168,0;6.0728,.9699,0;5.196,-.5238,0;
Duplicates	CHEMBL5190718
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190718.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190718.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190718.sdf