CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5199124 (2542063)

Formula C₁₆H₁₁F₃N₆O₂

MW 376.3

InChIKey REYKIBTYDUWLET-LNNLXFCONA-N

Entry_Date 2023-10-01

Net_Charge 0

Number_Atoms 38

Number_Heavy_Atoms 27

Number_Rings 3

Number_Bonds 40

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 8

HB_Donor 3

HB_Acceptor 6

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 0.38

logP 3.0197

PSA 126.91

MR 86.4156

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -91.05779

PM7_Total_Energy_ev -5216.83096

PM7_Electronic_Energy_ev -34284.11492

PM7_Dipole_Debye 1.97018

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.019

PM7_LUMO_Energy_ev -2.079

PM7_COSMO_Area_square_ang 362.08

PM7_COSMO_Volue_cubic_ang 393.51

PM7_Electron_Affinity_ev 2.079

PM7_Ionization_Energy_ev 10.019

PM7_Energy_Gap_ev 7.94

PM7_Global_Hardness_ev 3.97

PM7_Global_Softness_ev 0.2518891687657431

PM7_Chemical_Potential_ev -6.049

PM7_Electronigativity_ev 6.049

PM7_Back_Donation_Energy_ev -0.9925

PM7_Electrophilicity_ev 4.608362846347607

OPENEYE_Name 4-(5-hydroxy-3-pyridyl)-6-[6-(trifluoromethyl)-3-pyridyl]pyrimidine-2-carbohydrazide

SMILES c1cc(ncc1c2cc(nc(n2)C(=O)NN)c3cc(cnc3)O)C(F)(F)F

Canonical_SMILES NNC(=O)c1nc(cc(n1)c1cncc(c1)O)c1ccc(nc1)C(F)(F)F

InChI 1/C16H11F3N6O2/c17-16(18,19)13-2-1-8(6-22-13)11-4-12(9-3-10(26)7-21-5-9)24-14(23-11)15(27)25-20/h1-7,26H,20H2,(H,25,27)/f/h25H

InChI_3D 1S/C16H11F3N6O2/c17-16(18,19)13-2-1-8(6-22-13)11-4-12(9-3-10(26)7-21-5-9)24-14(23-11)15(27)25-20/h1-7,26H,20H2,(H,25,27)

AuxInfo 1/1/N:1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,25,26,27,21,17,18,19,20,22,24,23/E:(17,18,19)/F:m/E:m/rA:38nCCCCCCCCCCCCCCCCNNNNNNOOFFFHHHHHHHHHHH/rB:d1;;;;;;s1d6;d3s5;s3d7;d4s8;s4s9;s2;;s14;s13;d5s7;s6d13;s11d14;d12s14;;s15s21;d15;s10;s16;s16;s16;s1;s2;s3;s4;s5;s6;s7;s21;s21;s22;s24;/rC:;-.8675,.4975,0;1.7218,-3.0077,0;1.7284,-1.0088,0;3.4569,-3.0178,0;.8675,1.5027,0;2.5807,-4.5153,0;.8675,.4975,0;2.5893,-2.5102,0;1.7131,-4.0077,0;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;3.457,-4.023,0;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;.8435,-4.5014,0;-2.2324,1.1326,0;-1.2376,2.8676,0;-2.6025,2.4976,0;0,-.5,0;-1.3001,.2469,0;1.2903,-2.7552,0;1.2947,-1.2576,0;3.8907,-2.7691,0;1.3012,1.7514,0;2.5764,-5.0153,0;6.5004,.2168,0;6.0728,.9699,0;5.196,-.5238,0;.8399,-5.0014,0;

Duplicates CHEMBL5199124

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199124.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199124.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199124.sdf

Formula	C₁₆H₁₁F₃N₆O₂
MW	376.3
InChIKey	REYKIBTYDUWLET-LNNLXFCONA-N
Entry_Date	2023-10-01
Net_Charge	0
Number_Atoms	38
Number_Heavy_Atoms	27
Number_Rings	3
Number_Bonds	40
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	8
HB_Donor	3
HB_Acceptor	6
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	0.38
logP	3.0197
PSA	126.91
MR	86.4156
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-91.05779
PM7_Total_Energy_ev	-5216.83096
PM7_Electronic_Energy_ev	-34284.11492
PM7_Dipole_Debye	1.97018
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.019
PM7_LUMO_Energy_ev	-2.079
PM7_COSMO_Area_square_ang	362.08
PM7_COSMO_Volue_cubic_ang	393.51
PM7_Electron_Affinity_ev	2.079
PM7_Ionization_Energy_ev	10.019
PM7_Energy_Gap_ev	7.94
PM7_Global_Hardness_ev	3.97
PM7_Global_Softness_ev	0.2518891687657431
PM7_Chemical_Potential_ev	-6.049
PM7_Electronigativity_ev	6.049
PM7_Back_Donation_Energy_ev	-0.9925
PM7_Electrophilicity_ev	4.608362846347607
OPENEYE_Name	4-(5-hydroxy-3-pyridyl)-6-[6-(trifluoromethyl)-3-pyridyl]pyrimidine-2-carbohydrazide
SMILES	c1cc(ncc1c2cc(nc(n2)C(=O)NN)c3cc(cnc3)O)C(F)(F)F
Canonical_SMILES	NNC(=O)c1nc(cc(n1)c1cncc(c1)O)c1ccc(nc1)C(F)(F)F
InChI	1/C16H11F3N6O2/c17-16(18,19)13-2-1-8(6-22-13)11-4-12(9-3-10(26)7-21-5-9)24-14(23-11)15(27)25-20/h1-7,26H,20H2,(H,25,27)/f/h25H
InChI_3D	1S/C16H11F3N6O2/c17-16(18,19)13-2-1-8(6-22-13)11-4-12(9-3-10(26)7-21-5-9)24-14(23-11)15(27)25-20/h1-7,26H,20H2,(H,25,27)
AuxInfo	1/1/N:1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,25,26,27,21,17,18,19,20,22,24,23/E:(17,18,19)/F:m/E:m/rA:38nCCCCCCCCCCCCCCCCNNNNNNOOFFFHHHHHHHHHHH/rB:d1;;;;;;s1d6;d3s5;s3d7;d4s8;s4s9;s2;;s14;s13;d5s7;s6d13;s11d14;d12s14;;s15s21;d15;s10;s16;s16;s16;s1;s2;s3;s4;s5;s6;s7;s21;s21;s22;s24;/rC:;-.8675,.4975,0;1.7218,-3.0077,0;1.7284,-1.0088,0;3.4569,-3.0178,0;.8675,1.5027,0;2.5807,-4.5153,0;.8675,.4975,0;2.5893,-2.5102,0;1.7131,-4.0077,0;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;3.457,-4.023,0;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;.8435,-4.5014,0;-2.2324,1.1326,0;-1.2376,2.8676,0;-2.6025,2.4976,0;0,-.5,0;-1.3001,.2469,0;1.2903,-2.7552,0;1.2947,-1.2576,0;3.8907,-2.7691,0;1.3012,1.7514,0;2.5764,-5.0153,0;6.5004,.2168,0;6.0728,.9699,0;5.196,-.5238,0;.8399,-5.0014,0;
Duplicates	CHEMBL5199124
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199124.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199124.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199124.sdf