CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5191026 (2533299)

Formula C₁₅H₁₁F₃N₆O

MW 348.29

InChIKey ALVKXZYHRJIDJN-LQFNOIFHNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 36

Number_Heavy_Atoms 25

Number_Rings 3

Number_Bonds 38

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 7

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 1.59

logP 3.2472

PSA 109.58

MR 80.9483

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -58.53829

PM7_Total_Energy_ev -4798.84375

PM7_Electronic_Energy_ev -30628.4865

PM7_Dipole_Debye 10.50134

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.726

PM7_LUMO_Energy_ev -1.736

PM7_COSMO_Area_square_ang 341.67

PM7_COSMO_Volue_cubic_ang 367.08

PM7_Electron_Affinity_ev 1.736

PM7_Ionization_Energy_ev 9.726

PM7_Energy_Gap_ev 7.99

PM7_Global_Hardness_ev 3.995

PM7_Global_Softness_ev 0.2503128911138924

PM7_Chemical_Potential_ev -5.731

PM7_Electronigativity_ev 5.731

PM7_Back_Donation_Energy_ev -0.99875

PM7_Electrophilicity_ev 4.110683479349187

OPENEYE_Name 4-(1~{H}-pyrrol-3-yl)-6-[6-(trifluoromethyl)-3-pyridyl]pyrimidine-2-carbohydrazide

SMILES c1cc(ncc1c2cc(nc(n2)C(=O)NN)c3cc[nH]c3)C(F)(F)F

Canonical_SMILES NNC(=O)c1nc(cc(n1)c1c[nH]cc1)c1ccc(nc1)C(F)(F)F

InChI 1/C15H11F3N6O/c16-15(17,18)12-2-1-8(7-21-12)10-5-11(9-3-4-20-6-9)23-13(22-10)14(25)24-19/h1-7,20H,19H2,(H,24,25)/f/h24H

InChI_3D 1S/C15H11F3N6O/c16-15(17,18)12-2-1-8(7-21-12)10-5-11(9-3-4-20-6-9)23-13(22-10)14(25)24-19/h1-7,20H,19H2,(H,24,25)

AuxInfo 1/1/N:1,2,3,6,4,7,5,8,9,10,11,12,13,14,15,23,24,25,20,19,16,17,18,21,22/E:(16,17,18)/F:m/E:m/rA:36nCCCCCCCCCCCCCCCNNNNNNOFFFHHHHHHHHHHH/rB:d1;;;;d3;;s1d5;s3d7;d4s8;s4s9;s2;;s13;s12;s5d12;s10d13;d11s13;s6s7;;s14s20;d14;s15;s15;s15;s1;s2;s3;s4;s5;s6;s7;s19;s20;s20;s21;/rC:;-.8675,.4975,0;3.3977,-3.1014,0;1.7284,-1.0088,0;.8675,1.5027,0;3.0832,-4.0506,0;1.7758,-3.0944,0;.8675,.4975,0;2.5893,-2.5102,0;1.7328,-.0038,0;2.5937,-1.5102,0;-.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;2.0829,-4.0509,0;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;3.8739,-2.949,0;1.2947,-1.2576,0;1.3012,1.7514,0;3.376,-4.4559,0;1.301,-2.9377,0;1.7883,-4.4549,0;6.5004,.2168,0;6.0728,.9699,0;5.196,-.5238,0;

Duplicates CHEMBL5191026

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191026.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191026.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191026.sdf

Formula	C₁₅H₁₁F₃N₆O
MW	348.29
InChIKey	ALVKXZYHRJIDJN-LQFNOIFHNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	36
Number_Heavy_Atoms	25
Number_Rings	3
Number_Bonds	38
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	7
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	1.59
logP	3.2472
PSA	109.58
MR	80.9483
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-58.53829
PM7_Total_Energy_ev	-4798.84375
PM7_Electronic_Energy_ev	-30628.4865
PM7_Dipole_Debye	10.50134
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.726
PM7_LUMO_Energy_ev	-1.736
PM7_COSMO_Area_square_ang	341.67
PM7_COSMO_Volue_cubic_ang	367.08
PM7_Electron_Affinity_ev	1.736
PM7_Ionization_Energy_ev	9.726
PM7_Energy_Gap_ev	7.99
PM7_Global_Hardness_ev	3.995
PM7_Global_Softness_ev	0.2503128911138924
PM7_Chemical_Potential_ev	-5.731
PM7_Electronigativity_ev	5.731
PM7_Back_Donation_Energy_ev	-0.99875
PM7_Electrophilicity_ev	4.110683479349187
OPENEYE_Name	4-(1~{H}-pyrrol-3-yl)-6-[6-(trifluoromethyl)-3-pyridyl]pyrimidine-2-carbohydrazide
SMILES	c1cc(ncc1c2cc(nc(n2)C(=O)NN)c3cc[nH]c3)C(F)(F)F
Canonical_SMILES	NNC(=O)c1nc(cc(n1)c1c[nH]cc1)c1ccc(nc1)C(F)(F)F
InChI	1/C15H11F3N6O/c16-15(17,18)12-2-1-8(7-21-12)10-5-11(9-3-4-20-6-9)23-13(22-10)14(25)24-19/h1-7,20H,19H2,(H,24,25)/f/h24H
InChI_3D	1S/C15H11F3N6O/c16-15(17,18)12-2-1-8(7-21-12)10-5-11(9-3-4-20-6-9)23-13(22-10)14(25)24-19/h1-7,20H,19H2,(H,24,25)
AuxInfo	1/1/N:1,2,3,6,4,7,5,8,9,10,11,12,13,14,15,23,24,25,20,19,16,17,18,21,22/E:(16,17,18)/F:m/E:m/rA:36nCCCCCCCCCCCCCCCNNNNNNOFFFHHHHHHHHHHH/rB:d1;;;;d3;;s1d5;s3d7;d4s8;s4s9;s2;;s13;s12;s5d12;s10d13;d11s13;s6s7;;s14s20;d14;s15;s15;s15;s1;s2;s3;s4;s5;s6;s7;s19;s20;s20;s21;/rC:;-.8675,.4975,0;3.3977,-3.1014,0;1.7284,-1.0088,0;.8675,1.5027,0;3.0832,-4.0506,0;1.7758,-3.0944,0;.8675,.4975,0;2.5893,-2.5102,0;1.7328,-.0038,0;2.5937,-1.5102,0;-.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;2.0829,-4.0509,0;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;3.8739,-2.949,0;1.2947,-1.2576,0;1.3012,1.7514,0;3.376,-4.4559,0;1.301,-2.9377,0;1.7883,-4.4549,0;6.5004,.2168,0;6.0728,.9699,0;5.196,-.5238,0;
Duplicates	CHEMBL5191026
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191026.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191026.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191026.sdf