CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5186823 (2528690)

Formula C₁₈H₁₄F₃N₅O₂

MW 389.34

InChIKey RUXQWDJFIVYZSR-HXTKINSTNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 42

Number_Heavy_Atoms 28

Number_Rings 3

Number_Bonds 44

Rotat_Bonds 5

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 2.31

logP 3.9277

PSA 103.02

MR 93.0896

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -99.4212

PM7_Total_Energy_ev -5316.75941

PM7_Electronic_Energy_ev -36172.02672

PM7_Dipole_Debye 9.48302

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.523

PM7_LUMO_Energy_ev -1.884

PM7_COSMO_Area_square_ang 386.15

PM7_COSMO_Volue_cubic_ang 421.74

PM7_Electron_Affinity_ev 1.884

PM7_Ionization_Energy_ev 9.523

PM7_Energy_Gap_ev 7.639

PM7_Global_Hardness_ev 3.8195

PM7_Global_Softness_ev 0.26181437360911114

PM7_Chemical_Potential_ev -5.7035

PM7_Electronigativity_ev 5.7035

PM7_Back_Donation_Energy_ev -0.954875

PM7_Electrophilicity_ev 4.258399299646551

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

SMILES c1cc(cc(c1)OC)c2cc(nc(n2)C(=O)NN)c3ccc(nc3)C(F)(F)F

Canonical_SMILES NNC(=O)c1nc(cc(n1)c1cccc(c1)OC)c1ccc(nc1)C(F)(F)F

InChI 1/C18H14F3N5O2/c1-28-12-4-2-3-10(7-12)13-8-14(25-16(24-13)17(27)26-22)11-5-6-15(23-9-11)18(19,20)21/h2-9H,22H2,1H3,(H,26,27)/f/h26H

InChI_3D 1S/C18H14F3N5O2/c1-28-12-4-2-3-10(7-12)13-8-14(25-16(24-13)17(27)26-22)11-5-6-15(23-9-11)18(19,20)21/h2-9H,22H2,1H3,(H,26,27)

AuxInfo 1/1/N:17,1,2,4,3,5,6,7,8,9,10,11,12,13,14,15,16,18,26,27,28,22,19,20,21,23,24,25/E:(19,20,21)/F:m/E:m/rA:42nCCCCCCCCCCCCCCCCCCNNNNNOOFFFHHHHHHHHHHHHHH/rB:d1;;s1;d3;;;;s2d6;s3d8;d4s6;d7s9;s7s10;s5;;s15;;s14;s8d14;s12d15;d13s15;;s16s22;d16;s11s17;s18;s18;s18;s1;s2;s3;s4;s5;s6;s7;s8;s17;s17;s17;s22;s22;s23;/rC:3.4571,-4.0126,0;3.4571,-3.0126,0;;2.5851,-4.5127,0;-.8675,.4975,0;1.722,-3.0076,0;1.7286,-1.0037,0;.8675,1.5027,0;2.594,-2.5075,0;.8675,.4975,0;1.7131,-4.0127,0;2.5983,-1.5076,0;1.7328,-.0038,0;-.8675,1.5027,0;3.4679,-.0064,0;4.3332,.4948,0;.8428,-5.5102,0;-1.735,2.0001,0;0,2.0104,0;3.4722,-1.0114,0;2.5982,.4974,0;6.0652,.4973,0;5.1999,-.0039,0;4.3317,1.4948,0;.8457,-4.5102,0;-2.2324,1.1326,0;-1.2376,2.8676,0;-2.6025,2.4976,0;3.8898,-4.2632,0;3.8908,-2.7638,0;0,-.5,0;2.5852,-5.0127,0;-1.3001,.2469,0;1.2904,-2.7551,0;1.2949,-1.2525,0;1.3012,1.7514,0;1.3428,-5.5117,0;.3428,-5.5088,0;.8413,-6.0102,0;6.4986,.2479,0;6.0645,.9973,0;5.2006,-.5039,0;

Duplicates CHEMBL5186823

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186823.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186823.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186823.sdf

Formula	C₁₈H₁₄F₃N₅O₂
MW	389.34
InChIKey	RUXQWDJFIVYZSR-HXTKINSTNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	42
Number_Heavy_Atoms	28
Number_Rings	3
Number_Bonds	44
Rotat_Bonds	5
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	2.31
logP	3.9277
PSA	103.02
MR	93.0896
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-99.4212
PM7_Total_Energy_ev	-5316.75941
PM7_Electronic_Energy_ev	-36172.02672
PM7_Dipole_Debye	9.48302
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.523
PM7_LUMO_Energy_ev	-1.884
PM7_COSMO_Area_square_ang	386.15
PM7_COSMO_Volue_cubic_ang	421.74
PM7_Electron_Affinity_ev	1.884
PM7_Ionization_Energy_ev	9.523
PM7_Energy_Gap_ev	7.639
PM7_Global_Hardness_ev	3.8195
PM7_Global_Softness_ev	0.26181437360911114
PM7_Chemical_Potential_ev	-5.7035
PM7_Electronigativity_ev	5.7035
PM7_Back_Donation_Energy_ev	-0.954875
PM7_Electrophilicity_ev	4.258399299646551
OPENEYE_Name	4-(3-methoxyphenyl)-6-[6-(trifluoromethyl)-3-pyridyl]pyrimidine-2-carbohydrazide
SMILES	c1cc(cc(c1)OC)c2cc(nc(n2)C(=O)NN)c3ccc(nc3)C(F)(F)F
Canonical_SMILES	NNC(=O)c1nc(cc(n1)c1cccc(c1)OC)c1ccc(nc1)C(F)(F)F
InChI	1/C18H14F3N5O2/c1-28-12-4-2-3-10(7-12)13-8-14(25-16(24-13)17(27)26-22)11-5-6-15(23-9-11)18(19,20)21/h2-9H,22H2,1H3,(H,26,27)/f/h26H
InChI_3D	1S/C18H14F3N5O2/c1-28-12-4-2-3-10(7-12)13-8-14(25-16(24-13)17(27)26-22)11-5-6-15(23-9-11)18(19,20)21/h2-9H,22H2,1H3,(H,26,27)
AuxInfo	1/1/N:17,1,2,4,3,5,6,7,8,9,10,11,12,13,14,15,16,18,26,27,28,22,19,20,21,23,24,25/E:(19,20,21)/F:m/E:m/rA:42nCCCCCCCCCCCCCCCCCCNNNNNOOFFFHHHHHHHHHHHHHH/rB:d1;;s1;d3;;;;s2d6;s3d8;d4s6;d7s9;s7s10;s5;;s15;;s14;s8d14;s12d15;d13s15;;s16s22;d16;s11s17;s18;s18;s18;s1;s2;s3;s4;s5;s6;s7;s8;s17;s17;s17;s22;s22;s23;/rC:3.4571,-4.0126,0;3.4571,-3.0126,0;;2.5851,-4.5127,0;-.8675,.4975,0;1.722,-3.0076,0;1.7286,-1.0037,0;.8675,1.5027,0;2.594,-2.5075,0;.8675,.4975,0;1.7131,-4.0127,0;2.5983,-1.5076,0;1.7328,-.0038,0;-.8675,1.5027,0;3.4679,-.0064,0;4.3332,.4948,0;.8428,-5.5102,0;-1.735,2.0001,0;0,2.0104,0;3.4722,-1.0114,0;2.5982,.4974,0;6.0652,.4973,0;5.1999,-.0039,0;4.3317,1.4948,0;.8457,-4.5102,0;-2.2324,1.1326,0;-1.2376,2.8676,0;-2.6025,2.4976,0;3.8898,-4.2632,0;3.8908,-2.7638,0;0,-.5,0;2.5852,-5.0127,0;-1.3001,.2469,0;1.2904,-2.7551,0;1.2949,-1.2525,0;1.3012,1.7514,0;1.3428,-5.5117,0;.3428,-5.5088,0;.8413,-6.0102,0;6.4986,.2479,0;6.0645,.9973,0;5.2006,-.5039,0;
Duplicates	CHEMBL5186823
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186823.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186823.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186823.sdf