CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5199706 (2542694)

Formula C₁₆H₁₂F₃N₇O

MW 375.32

InChIKey IUERXQWRYKJCCJ-HFVXRDAINA-N

Entry_Date 2023-10-01

Net_Charge 0

Number_Atoms 39

Number_Heavy_Atoms 27

Number_Rings 3

Number_Bonds 41

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 8

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 0.87

logP 3.4775

PSA 132.7

MR 88.797

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -51.13826

PM7_Total_Energy_ev -5121.48568

PM7_Electronic_Energy_ev -34184.5341

PM7_Dipole_Debye 1.04686

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.389

PM7_LUMO_Energy_ev -2.013

PM7_COSMO_Area_square_ang 366.38

PM7_COSMO_Volue_cubic_ang 396.43

PM7_Electron_Affinity_ev 2.013

PM7_Ionization_Energy_ev 9.389

PM7_Energy_Gap_ev 7.376

PM7_Global_Hardness_ev 3.688

PM7_Global_Softness_ev 0.27114967462039047

PM7_Chemical_Potential_ev -5.701

PM7_Electronigativity_ev 5.701

PM7_Back_Donation_Energy_ev -0.922

PM7_Electrophilicity_ev 4.406372152928417

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

SMILES c1cc(ncc1c2cc(nc(n2)C(=O)NN)c3ccnc(c3)N)C(F)(F)F

Canonical_SMILES NNC(=O)c1nc(cc(n1)c1ccnc(c1)N)c1ccc(nc1)C(F)(F)F

InChI 1/C16H12F3N7O/c17-16(18,19)12-2-1-9(7-23-12)11-6-10(8-3-4-22-13(20)5-8)24-14(25-11)15(27)26-21/h1-7H,21H2,(H2,20,22)(H,26,27)/f/h26H,20H2

InChI_3D 1S/C16H12F3N7O/c17-16(18,19)12-2-1-9(7-23-12)11-6-10(8-3-4-22-13(20)5-8)24-14(25-11)15(27)26-21/h1-7H,21H2,(H2,20,22)(H,26,27)

AuxInfo 1/1/N:1,2,3,6,4,5,7,9,8,11,10,12,13,14,15,16,25,26,27,21,22,18,17,20,19,23,24/E:(17,18,19)/F:m/E:m/rA:39nCCCCCCCCCCCCCCCCNNNNNNNOFFFHHHHHHHHHHHH/rB:d1;;;;d3;;s1d7;s3d4;d5s8;s5s9;s2;s4;;s14;s12;s7d12;s6d13;s10d14;d11s14;s13;;s15s22;d15;s16;s16;s16;s1;s2;s3;s4;s5;s6;s7;s21;s21;s22;s22;s23;/rC:;-.8675,.4975,0;3.4547,-3.0115,0;1.7197,-3.0039,0;1.7284,-1.0088,0;3.4503,-4.0166,0;.8675,1.5027,0;.8675,.4975,0;2.5893,-2.5102,0;1.7328,-.0038,0;2.5937,-1.5102,0;-.8675,1.5027,0;1.7153,-4.0091,0;3.4676,-.0113,0;4.3372,.4824,0;-1.735,2.0001,0;0,2.0104,0;2.5806,-4.5206,0;2.6024,.5,0;3.4632,-1.0164,0;.8457,-4.5028,0;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;0,-.5,0;-1.3001,.2469,0;3.8884,-2.7627,0;1.2881,-2.7514,0;1.2947,-1.2576,0;3.883,-4.2672,0;1.3012,1.7514,0;.842,-5.0028,0;.4145,-4.2496,0;6.5004,.2168,0;6.0728,.9699,0;5.196,-.5238,0;

Duplicates CHEMBL5199706

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199706.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199706.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199706.sdf

Formula	C₁₆H₁₂F₃N₇O
MW	375.32
InChIKey	IUERXQWRYKJCCJ-HFVXRDAINA-N
Entry_Date	2023-10-01
Net_Charge	0
Number_Atoms	39
Number_Heavy_Atoms	27
Number_Rings	3
Number_Bonds	41
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	8
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	0.87
logP	3.4775
PSA	132.7
MR	88.797
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-51.13826
PM7_Total_Energy_ev	-5121.48568
PM7_Electronic_Energy_ev	-34184.5341
PM7_Dipole_Debye	1.04686
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.389
PM7_LUMO_Energy_ev	-2.013
PM7_COSMO_Area_square_ang	366.38
PM7_COSMO_Volue_cubic_ang	396.43
PM7_Electron_Affinity_ev	2.013
PM7_Ionization_Energy_ev	9.389
PM7_Energy_Gap_ev	7.376
PM7_Global_Hardness_ev	3.688
PM7_Global_Softness_ev	0.27114967462039047
PM7_Chemical_Potential_ev	-5.701
PM7_Electronigativity_ev	5.701
PM7_Back_Donation_Energy_ev	-0.922
PM7_Electrophilicity_ev	4.406372152928417
OPENEYE_Name	4-(2-amino-4-pyridyl)-6-[6-(trifluoromethyl)-3-pyridyl]pyrimidine-2-carbohydrazide
SMILES	c1cc(ncc1c2cc(nc(n2)C(=O)NN)c3ccnc(c3)N)C(F)(F)F
Canonical_SMILES	NNC(=O)c1nc(cc(n1)c1ccnc(c1)N)c1ccc(nc1)C(F)(F)F
InChI	1/C16H12F3N7O/c17-16(18,19)12-2-1-9(7-23-12)11-6-10(8-3-4-22-13(20)5-8)24-14(25-11)15(27)26-21/h1-7H,21H2,(H2,20,22)(H,26,27)/f/h26H,20H2
InChI_3D	1S/C16H12F3N7O/c17-16(18,19)12-2-1-9(7-23-12)11-6-10(8-3-4-22-13(20)5-8)24-14(25-11)15(27)26-21/h1-7H,21H2,(H2,20,22)(H,26,27)
AuxInfo	1/1/N:1,2,3,6,4,5,7,9,8,11,10,12,13,14,15,16,25,26,27,21,22,18,17,20,19,23,24/E:(17,18,19)/F:m/E:m/rA:39nCCCCCCCCCCCCCCCCNNNNNNNOFFFHHHHHHHHHHHH/rB:d1;;;;d3;;s1d7;s3d4;d5s8;s5s9;s2;s4;;s14;s12;s7d12;s6d13;s10d14;d11s14;s13;;s15s22;d15;s16;s16;s16;s1;s2;s3;s4;s5;s6;s7;s21;s21;s22;s22;s23;/rC:;-.8675,.4975,0;3.4547,-3.0115,0;1.7197,-3.0039,0;1.7284,-1.0088,0;3.4503,-4.0166,0;.8675,1.5027,0;.8675,.4975,0;2.5893,-2.5102,0;1.7328,-.0038,0;2.5937,-1.5102,0;-.8675,1.5027,0;1.7153,-4.0091,0;3.4676,-.0113,0;4.3372,.4824,0;-1.735,2.0001,0;0,2.0104,0;2.5806,-4.5206,0;2.6024,.5,0;3.4632,-1.0164,0;.8457,-4.5028,0;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;0,-.5,0;-1.3001,.2469,0;3.8884,-2.7627,0;1.2881,-2.7514,0;1.2947,-1.2576,0;3.883,-4.2672,0;1.3012,1.7514,0;.842,-5.0028,0;.4145,-4.2496,0;6.5004,.2168,0;6.0728,.9699,0;5.196,-.5238,0;
Duplicates	CHEMBL5199706
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199706.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199706.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199706.sdf