CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5190622 (2532866)

Formula C₁₇H₁₀F₅N₅O₂

MW 411.3

InChIKey AXGAGDHKKDUZRV-LELJVTLKNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 39

Number_Heavy_Atoms 29

Number_Rings 3

Number_Bonds 41

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 7

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 1.84

logP 3.9029

PSA 114.02

MR 88.5366

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -189.17576

PM7_Total_Energy_ev -6071.28747

PM7_Electronic_Energy_ev -39177.61924

PM7_Dipole_Debye 1.00079

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.046

PM7_LUMO_Energy_ev -2.099

PM7_COSMO_Area_square_ang 379.62

PM7_COSMO_Volue_cubic_ang 415.67

PM7_Electron_Affinity_ev 2.099

PM7_Ionization_Energy_ev 10.046

PM7_Energy_Gap_ev 7.947

PM7_Global_Hardness_ev 3.9735

PM7_Global_Softness_ev 0.25166729583490627

PM7_Chemical_Potential_ev -6.0725

PM7_Electronigativity_ev 6.0725

PM7_Back_Donation_Energy_ev -0.993375

PM7_Electrophilicity_ev 4.640148011828363

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

SMILES c1cc(ncc1c2cc(nc(n2)C(=O)NN)c3cc(c(c(c3)F)O)F)C(F)(F)F

Canonical_SMILES NNC(=O)c1nc(cc(n1)c1cc(F)c(c(c1)F)O)c1ccc(nc1)C(F)(F)F

InChI 1/C17H10F5N5O2/c18-9-3-8(4-10(19)14(9)28)12-5-11(25-15(26-12)16(29)27-23)7-1-2-13(24-6-7)17(20,21)22/h1-6,28H,23H2,(H,27,29)/f/h27H

InChI_3D 1S/C17H10F5N5O2/c18-9-3-8(4-10(19)14(9)28)12-5-11(25-15(26-12)16(29)27-23)7-1-2-13(24-6-7)17(20,21)22/h1-6,28H,23H2,(H,27,29)

AuxInfo 1/1/N:1,2,3,4,5,6,7,8,10,11,12,13,14,9,15,16,17,25,26,27,28,29,21,18,19,20,22,24,23/E:(3,4)(9,10)(18,19)(20,21,22)/F:m/E:m/rA:39nCCCCCCCCCCCCCCCCCNNNNNOOFFFFFHHHHHHHHHH/rB:d1;;;;;s1d6;d3s4;;s3d9;d4s9;d5s7;s5s8;s2;;s15;s14;s6d14;s12d15;d13s15;;s16s21;d16;s9;s10;s11;s17;s17;s17;s1;s2;s3;s4;s5;s6;s21;s21;s22;s24;/rC:;-.8675,.4975,0;1.7218,-3.0077,0;3.4569,-3.0178,0;1.7284,-1.0088,0;.8675,1.5027,0;.8675,.4975,0;2.5893,-2.5102,0;2.5807,-4.5153,0;1.7131,-4.0077,0;3.457,-4.023,0;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;6.0692,.4699,0;5.1996,-.0238,0;4.3444,1.4824,0;2.572,-5.5153,0;.8435,-4.5014,0;4.3202,-4.528,0;-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;3.8907,-2.7691,0;1.2947,-1.2576,0;1.3012,1.7514,0;6.5004,.2168,0;6.0728,.9699,0;5.196,-.5238,0;3.0028,-5.7691,0;

Duplicates CHEMBL5190622

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190622.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190622.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190622.sdf

Formula	C₁₇H₁₀F₅N₅O₂
MW	411.3
InChIKey	AXGAGDHKKDUZRV-LELJVTLKNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	39
Number_Heavy_Atoms	29
Number_Rings	3
Number_Bonds	41
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	7
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	1.84
logP	3.9029
PSA	114.02
MR	88.5366
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-189.17576
PM7_Total_Energy_ev	-6071.28747
PM7_Electronic_Energy_ev	-39177.61924
PM7_Dipole_Debye	1.00079
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.046
PM7_LUMO_Energy_ev	-2.099
PM7_COSMO_Area_square_ang	379.62
PM7_COSMO_Volue_cubic_ang	415.67
PM7_Electron_Affinity_ev	2.099
PM7_Ionization_Energy_ev	10.046
PM7_Energy_Gap_ev	7.947
PM7_Global_Hardness_ev	3.9735
PM7_Global_Softness_ev	0.25166729583490627
PM7_Chemical_Potential_ev	-6.0725
PM7_Electronigativity_ev	6.0725
PM7_Back_Donation_Energy_ev	-0.993375
PM7_Electrophilicity_ev	4.640148011828363
OPENEYE_Name	4-(3,5-difluoro-4-hydroxy-phenyl)-6-[6-(trifluoromethyl)-3-pyridyl]pyrimidine-2-carbohydrazide
SMILES	c1cc(ncc1c2cc(nc(n2)C(=O)NN)c3cc(c(c(c3)F)O)F)C(F)(F)F
Canonical_SMILES	NNC(=O)c1nc(cc(n1)c1cc(F)c(c(c1)F)O)c1ccc(nc1)C(F)(F)F
InChI	1/C17H10F5N5O2/c18-9-3-8(4-10(19)14(9)28)12-5-11(25-15(26-12)16(29)27-23)7-1-2-13(24-6-7)17(20,21)22/h1-6,28H,23H2,(H,27,29)/f/h27H
InChI_3D	1S/C17H10F5N5O2/c18-9-3-8(4-10(19)14(9)28)12-5-11(25-15(26-12)16(29)27-23)7-1-2-13(24-6-7)17(20,21)22/h1-6,28H,23H2,(H,27,29)
AuxInfo	1/1/N:1,2,3,4,5,6,7,8,10,11,12,13,14,9,15,16,17,25,26,27,28,29,21,18,19,20,22,24,23/E:(3,4)(9,10)(18,19)(20,21,22)/F:m/E:m/rA:39nCCCCCCCCCCCCCCCCCNNNNNOOFFFFFHHHHHHHHHH/rB:d1;;;;;s1d6;d3s4;;s3d9;d4s9;d5s7;s5s8;s2;;s15;s14;s6d14;s12d15;d13s15;;s16s21;d16;s9;s10;s11;s17;s17;s17;s1;s2;s3;s4;s5;s6;s21;s21;s22;s24;/rC:;-.8675,.4975,0;1.7218,-3.0077,0;3.4569,-3.0178,0;1.7284,-1.0088,0;.8675,1.5027,0;.8675,.4975,0;2.5893,-2.5102,0;2.5807,-4.5153,0;1.7131,-4.0077,0;3.457,-4.023,0;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;6.0692,.4699,0;5.1996,-.0238,0;4.3444,1.4824,0;2.572,-5.5153,0;.8435,-4.5014,0;4.3202,-4.528,0;-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;3.8907,-2.7691,0;1.2947,-1.2576,0;1.3012,1.7514,0;6.5004,.2168,0;6.0728,.9699,0;5.196,-.5238,0;3.0028,-5.7691,0;
Duplicates	CHEMBL5190622
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190622.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190622.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190622.sdf