CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5197732 (2540626)

Formula C₁₉H₁₉FN₆O₂

MW 382.4

InChIKey FOTPDPABQXUEFN-ZVNAXFNBNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 47

Number_Heavy_Atoms 28

Number_Rings 3

Number_Bonds 49

Rotat_Bonds 8

Unbranched_Chain 5

Chiral_Centers 0

ONatoms 8

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 1.59

logP 3.1707

PSA 115.05

MR 101.558

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 3.05527

PM7_Total_Energy_ev -4761.60122

PM7_Electronic_Energy_ev -34889.06041

PM7_Dipole_Debye 4.98107

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.907

PM7_LUMO_Energy_ev -1.3

PM7_COSMO_Area_square_ang 407.63

PM7_COSMO_Volue_cubic_ang 439.44

PM7_Electron_Affinity_ev 1.3

PM7_Ionization_Energy_ev 8.907

PM7_Energy_Gap_ev 7.607

PM7_Global_Hardness_ev 3.8035

PM7_Global_Softness_ev 0.26291573550677005

PM7_Chemical_Potential_ev -5.1035

PM7_Electronigativity_ev 5.1035

PM7_Back_Donation_Energy_ev -0.950875

PM7_Electrophilicity_ev 3.423913796503221

OPENEYE_Name 4-(3-fluorophenyl)-6-[6-(2-methoxyethylamino)-3-pyridyl]pyrimidine-2-carbohydrazide

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

Canonical_SMILES COCCNc1ccc(cn1)c1nc(nc(c1)c1cccc(c1)F)C(=O)NN

InChI 1/C19H19FN6O2/c1-28-8-7-22-17-6-5-13(11-23-17)16-10-15(12-3-2-4-14(20)9-12)24-18(25-16)19(27)26-21/h2-6,9-11H,7-8,21H2,1H3,(H,22,23)(H,26,27)/f/h22,26H

InChI_3D 1S/C19H19FN6O2/c1-28-8-7-22-17-6-5-13(11-23-17)16-10-15(12-3-2-4-14(20)9-12)24-18(25-16)19(27)26-21/h2-6,9-11H,7-8,21H2,1H3,(H,22,23)(H,26,27)

AuxInfo 1/1/N:17,1,2,4,3,5,18,19,6,7,8,9,10,11,12,13,14,15,16,28,23,24,20,21,22,25,26,27/F:m/rA:47nCCCCCCCCCCCCCCCCCCCNNNNNNOOFHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;d3;;;;s2d6;s3d8;d4s6;d7s9;s7s10;s5;;s15;;;s18;s8d14;s12d15;d13s15;;s14s18;s16s23;d16;s17s19;s11;s1;s2;s3;s4;s5;s6;s7;s8;s17;s17;s17;s18;s18;s19;s19;s23;s23;s24;s25;/rC:1.7178,-4.005,0;1.7265,-3.0051,0;;2.5854,-4.5127,0;-.8675,.4975,0;3.4616,-3.0152,0;1.7286,-1.0037,0;.8675,1.5027,0;2.594,-2.5075,0;.8675,.4975,0;3.4617,-4.0203,0;2.5983,-1.5076,0;1.7328,-.0038,0;-.8675,1.5027,0;3.4679,-.0064,0;4.3332,.4948,0;-5.1932,-.0101,0;-2.5995,1.4976,0;-3.4641,.995,0;0,2.0104,0;3.4722,-1.0114,0;2.5982,.4974,0;6.0652,.4973,0;-1.735,2.0001,0;5.1999,-.0039,0;4.3317,1.4948,0;-4.3286,.4925,0;4.3248,-4.5253,0;1.283,-4.2519,0;1.2949,-2.7526,0;0,-.5,0;2.581,-5.0127,0;-1.3001,.2469,0;3.8953,-2.7664,0;1.2949,-1.2525,0;1.3012,1.7514,0;-5.4445,.4222,0;-4.9419,-.4423,0;-5.6255,-.2613,0;-2.8508,1.9299,0;-2.3483,1.0653,0;-3.2128,.5628,0;-3.7154,1.4273,0;6.4986,.2479,0;6.0645,.9973,0;-1.7365,2.5001,0;5.2006,-.5039,0;

Duplicates CHEMBL5197732

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197732.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197732.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197732.sdf

Formula	C₁₉H₁₉FN₆O₂
MW	382.4
InChIKey	FOTPDPABQXUEFN-ZVNAXFNBNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	47
Number_Heavy_Atoms	28
Number_Rings	3
Number_Bonds	49
Rotat_Bonds	8
Unbranched_Chain	5
Chiral_Centers	0
ONatoms	8
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	1.59
logP	3.1707
PSA	115.05
MR	101.558
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	3.05527
PM7_Total_Energy_ev	-4761.60122
PM7_Electronic_Energy_ev	-34889.06041
PM7_Dipole_Debye	4.98107
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.907
PM7_LUMO_Energy_ev	-1.3
PM7_COSMO_Area_square_ang	407.63
PM7_COSMO_Volue_cubic_ang	439.44
PM7_Electron_Affinity_ev	1.3
PM7_Ionization_Energy_ev	8.907
PM7_Energy_Gap_ev	7.607
PM7_Global_Hardness_ev	3.8035
PM7_Global_Softness_ev	0.26291573550677005
PM7_Chemical_Potential_ev	-5.1035
PM7_Electronigativity_ev	5.1035
PM7_Back_Donation_Energy_ev	-0.950875
PM7_Electrophilicity_ev	3.423913796503221
OPENEYE_Name	4-(3-fluorophenyl)-6-[6-(2-methoxyethylamino)-3-pyridyl]pyrimidine-2-carbohydrazide
SMILES	c1cc(cc(c1)F)c2cc(nc(n2)C(=O)NN)c3ccc(nc3)NCCOC
Canonical_SMILES	COCCNc1ccc(cn1)c1nc(nc(c1)c1cccc(c1)F)C(=O)NN
InChI	1/C19H19FN6O2/c1-28-8-7-22-17-6-5-13(11-23-17)16-10-15(12-3-2-4-14(20)9-12)24-18(25-16)19(27)26-21/h2-6,9-11H,7-8,21H2,1H3,(H,22,23)(H,26,27)/f/h22,26H
InChI_3D	1S/C19H19FN6O2/c1-28-8-7-22-17-6-5-13(11-23-17)16-10-15(12-3-2-4-14(20)9-12)24-18(25-16)19(27)26-21/h2-6,9-11H,7-8,21H2,1H3,(H,22,23)(H,26,27)
AuxInfo	1/1/N:17,1,2,4,3,5,18,19,6,7,8,9,10,11,12,13,14,15,16,28,23,24,20,21,22,25,26,27/F:m/rA:47nCCCCCCCCCCCCCCCCCCCNNNNNNOOFHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;d3;;;;s2d6;s3d8;d4s6;d7s9;s7s10;s5;;s15;;;s18;s8d14;s12d15;d13s15;;s14s18;s16s23;d16;s17s19;s11;s1;s2;s3;s4;s5;s6;s7;s8;s17;s17;s17;s18;s18;s19;s19;s23;s23;s24;s25;/rC:1.7178,-4.005,0;1.7265,-3.0051,0;;2.5854,-4.5127,0;-.8675,.4975,0;3.4616,-3.0152,0;1.7286,-1.0037,0;.8675,1.5027,0;2.594,-2.5075,0;.8675,.4975,0;3.4617,-4.0203,0;2.5983,-1.5076,0;1.7328,-.0038,0;-.8675,1.5027,0;3.4679,-.0064,0;4.3332,.4948,0;-5.1932,-.0101,0;-2.5995,1.4976,0;-3.4641,.995,0;0,2.0104,0;3.4722,-1.0114,0;2.5982,.4974,0;6.0652,.4973,0;-1.735,2.0001,0;5.1999,-.0039,0;4.3317,1.4948,0;-4.3286,.4925,0;4.3248,-4.5253,0;1.283,-4.2519,0;1.2949,-2.7526,0;0,-.5,0;2.581,-5.0127,0;-1.3001,.2469,0;3.8953,-2.7664,0;1.2949,-1.2525,0;1.3012,1.7514,0;-5.4445,.4222,0;-4.9419,-.4423,0;-5.6255,-.2613,0;-2.8508,1.9299,0;-2.3483,1.0653,0;-3.2128,.5628,0;-3.7154,1.4273,0;6.4986,.2479,0;6.0645,.9973,0;-1.7365,2.5001,0;5.2006,-.5039,0;
Duplicates	CHEMBL5197732
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197732.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197732.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197732.sdf