CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07244 (6648)

Formula C₁₉H₁₉F₂N₅

MW 355.39

InChIKey SRRWXMSVQYQCRX-ZLCQGMFFNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 45

Number_Heavy_Atoms 26

Number_Rings 3

Number_Bonds 47

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.26

logP 4.9961

PSA 89.85

MR 99.7585

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -21.2906

PM7_Total_Energy_ev -4452.5559

PM7_Electronic_Energy_ev -31610.17633

PM7_Dipole_Debye 2.30882

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.244

PM7_LUMO_Energy_ev -0.908

PM7_COSMO_Area_square_ang 372.77

PM7_COSMO_Volue_cubic_ang 416.49

PM7_Electron_Affinity_ev 0.908

PM7_Ionization_Energy_ev 8.244

PM7_Energy_Gap_ev 7.336

PM7_Global_Hardness_ev 3.668

PM7_Global_Softness_ev 0.27262813522355506

PM7_Chemical_Potential_ev -4.576

PM7_Electronigativity_ev 4.576

PM7_Back_Donation_Energy_ev -0.917

PM7_Electrophilicity_ev 2.8543860414394766

OPENEYE_Name 5-[4-[(3,5-difluorophenyl)methylamino]phenyl]-6-ethyl-pyrimidine-2,4-diamine

SMILES c1cc(ccc1c2c(nc(nc2N)N)CC)NCc3cc(cc(c3)F)F

Canonical_SMILES CCc1nc(N)nc(c1c1ccc(cc1)NCc1cc(F)cc(c1)F)N

InChI 1/C19H19F2N5/c1-2-16-17(18(22)26-19(23)25-16)12-3-5-15(6-4-12)24-10-11-7-13(20)9-14(21)8-11/h3-9,24H,2,10H2,1H3,(H4,22,23,25,26)/f/h22-23H2

InChI_3D 1S/C19H19F2N5/c1-2-16-17(18(22)26-19(23)25-16)12-3-5-15(6-4-12)24-10-11-7-13(20)9-14(21)8-11/h3-9,24H,2,10H2,1H3,(H4,22,23,25,26)

AuxInfo 1/1/N:17,19,1,2,3,4,5,6,7,18,10,8,12,13,11,14,9,15,16,25,26,22,23,24,20,21/E:(3,4)(5,6)(7,8)(13,14)(20,21)/F:m/E:m/rA:45nCCCCCCCCCCCCCCCCCCCNNNNNFFHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;;s1d2;s8;d5s6;s3d4;s5d7;d6s7;d9;s9;;;s10;s14s17;s14d16;d15s16;s15;s16;s11s18;s12;s13;s1;s2;s3;s4;s5;s6;s7;s17;s17;s17;s18;s18;s19;s19;s22;s22;s23;s23;s24;/rC:-1.51,-1.8771,0;-2.3796,-.3758,0;-2.3799,-2.3809,0;-3.2495,-.8796,0;-4.9812,-4.8884,0;-3.2461,-4.8886,0;-4.1137,-6.3911,0;-1.5143,-.8771,0;;-4.1166,-4.3859,0;-3.254,-1.8847,0;-4.9842,-5.8884,0;-3.2402,-5.8937,0;0,1.0051,0;.8674,-.4976,0;1.7348,1.0051,0;-1.7349,2.0001,0;-4.1179,-3.3859,0;-.8675,1.5026,0;.8674,1.5126,0;1.7348,0,0;.8674,-1.4976,0;3.2529,1.8757,0;-4.1193,-2.3859,0;-5.851,-6.3871,0;-2.3742,-6.3937,0;-1.0763,-2.1259,0;-2.3796,.1242,0;-2.3777,-2.8809,0;-3.6821,-.6289,0;-5.4142,-4.6383,0;-2.8138,-4.6373,0;-4.1152,-6.891,0;-1.9837,1.5664,0;-1.4862,2.4338,0;-2.1687,2.2488,0;-4.6179,-3.3866,0;-3.6179,-3.3852,0;-.6187,1.9363,0;-1.1162,1.0689,0;1.3004,-1.7476,0;.4344,-1.7476,0;3.2543,2.3757,0;3.6852,1.6245,0;-4.5527,-2.1365,0;

Duplicates DB07244

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07244.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07244.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07244.sdf

Formula	C₁₉H₁₉F₂N₅
MW	355.39
InChIKey	SRRWXMSVQYQCRX-ZLCQGMFFNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	45
Number_Heavy_Atoms	26
Number_Rings	3
Number_Bonds	47
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.26
logP	4.9961
PSA	89.85
MR	99.7585
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-21.2906
PM7_Total_Energy_ev	-4452.5559
PM7_Electronic_Energy_ev	-31610.17633
PM7_Dipole_Debye	2.30882
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.244
PM7_LUMO_Energy_ev	-0.908
PM7_COSMO_Area_square_ang	372.77
PM7_COSMO_Volue_cubic_ang	416.49
PM7_Electron_Affinity_ev	0.908
PM7_Ionization_Energy_ev	8.244
PM7_Energy_Gap_ev	7.336
PM7_Global_Hardness_ev	3.668
PM7_Global_Softness_ev	0.27262813522355506
PM7_Chemical_Potential_ev	-4.576
PM7_Electronigativity_ev	4.576
PM7_Back_Donation_Energy_ev	-0.917
PM7_Electrophilicity_ev	2.8543860414394766
OPENEYE_Name	5-[4-[(3,5-difluorophenyl)methylamino]phenyl]-6-ethyl-pyrimidine-2,4-diamine
SMILES	c1cc(ccc1c2c(nc(nc2N)N)CC)NCc3cc(cc(c3)F)F
Canonical_SMILES	CCc1nc(N)nc(c1c1ccc(cc1)NCc1cc(F)cc(c1)F)N
InChI	1/C19H19F2N5/c1-2-16-17(18(22)26-19(23)25-16)12-3-5-15(6-4-12)24-10-11-7-13(20)9-14(21)8-11/h3-9,24H,2,10H2,1H3,(H4,22,23,25,26)/f/h22-23H2
InChI_3D	1S/C19H19F2N5/c1-2-16-17(18(22)26-19(23)25-16)12-3-5-15(6-4-12)24-10-11-7-13(20)9-14(21)8-11/h3-9,24H,2,10H2,1H3,(H4,22,23,25,26)
AuxInfo	1/1/N:17,19,1,2,3,4,5,6,7,18,10,8,12,13,11,14,9,15,16,25,26,22,23,24,20,21/E:(3,4)(5,6)(7,8)(13,14)(20,21)/F:m/E:m/rA:45nCCCCCCCCCCCCCCCCCCCNNNNNFFHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;;s1d2;s8;d5s6;s3d4;s5d7;d6s7;d9;s9;;;s10;s14s17;s14d16;d15s16;s15;s16;s11s18;s12;s13;s1;s2;s3;s4;s5;s6;s7;s17;s17;s17;s18;s18;s19;s19;s22;s22;s23;s23;s24;/rC:-1.51,-1.8771,0;-2.3796,-.3758,0;-2.3799,-2.3809,0;-3.2495,-.8796,0;-4.9812,-4.8884,0;-3.2461,-4.8886,0;-4.1137,-6.3911,0;-1.5143,-.8771,0;;-4.1166,-4.3859,0;-3.254,-1.8847,0;-4.9842,-5.8884,0;-3.2402,-5.8937,0;0,1.0051,0;.8674,-.4976,0;1.7348,1.0051,0;-1.7349,2.0001,0;-4.1179,-3.3859,0;-.8675,1.5026,0;.8674,1.5126,0;1.7348,0,0;.8674,-1.4976,0;3.2529,1.8757,0;-4.1193,-2.3859,0;-5.851,-6.3871,0;-2.3742,-6.3937,0;-1.0763,-2.1259,0;-2.3796,.1242,0;-2.3777,-2.8809,0;-3.6821,-.6289,0;-5.4142,-4.6383,0;-2.8138,-4.6373,0;-4.1152,-6.891,0;-1.9837,1.5664,0;-1.4862,2.4338,0;-2.1687,2.2488,0;-4.6179,-3.3866,0;-3.6179,-3.3852,0;-.6187,1.9363,0;-1.1162,1.0689,0;1.3004,-1.7476,0;.4344,-1.7476,0;3.2543,2.3757,0;3.6852,1.6245,0;-4.5527,-2.1365,0;
Duplicates	DB07244
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07244.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07244.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07244.sdf