CompChem-Database: compound details

CompChem-Database: details for selected entry

DB15456 (12476)

Formula C₁₉H₁₆F₂N₈O₂

MW 426.39

InChIKey QZFHIXARHDBPBY-VCGMIPDUNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 47

Number_Heavy_Atoms 31

Number_Rings 4

Number_Bonds 50

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 10

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 10

Lipinski_Violations 0

XLogP3 0

XLogP 1.92

logP 3.7929

PSA 146.86

MR 108.814

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -17.08635

PM7_Total_Energy_ev -5558.93899

PM7_Electronic_Energy_ev -42818.56299

PM7_Dipole_Debye 4.73458

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.731

PM7_LUMO_Energy_ev -1.164

PM7_COSMO_Area_square_ang 406.76

PM7_COSMO_Volue_cubic_ang 451.12

PM7_Electron_Affinity_ev 1.164

PM7_Ionization_Energy_ev 8.731

PM7_Energy_Gap_ev 7.567

PM7_Global_Hardness_ev 3.7835

PM7_Global_Softness_ev 0.26430553720100436

PM7_Chemical_Potential_ev -4.9475

PM7_Electronigativity_ev 4.9475

PM7_Back_Donation_Energy_ev -0.945875

PM7_Electrophilicity_ev 3.234803257565746

OPENEYE_Name methyl ~{N}-[4,6-diamino-2-[5-fluoro-1-[(2-fluorophenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]pyrimidin-5-yl]carbamate

SMILES c1ccc(c(c1)Cn2c3c(cc(cn3)F)c(n2)c4nc(c(c(n4)N)NC(=O)OC)N)F

Canonical_SMILES COC(=O)Nc1c(N)nc(nc1N)c1nn(c2c1cc(F)cn2)Cc1ccccc1F

InChI 1/C19H16F2N8O2/c1-31-19(30)25-14-15(22)26-17(27-16(14)23)13-11-6-10(20)7-24-18(11)29(28-13)8-9-4-2-3-5-12(9)21/h2-7H,8H2,1H3,(H,25,30)(H4,22,23,26,27)/f/h25H,22-23H2

InChI_3D 1S/C19H16F2N8O2/c1-31-19(30)25-14-15(22)26-17(27-16(14)23)13-11-6-10(20)7-24-18(11)29(28-13)8-9-4-2-3-5-12(9)21/h2-7H,8H2,1H3,(H,25,30)(H4,22,23,26,27)

AuxInfo 1/1/N:18,1,2,3,4,5,6,19,8,11,7,10,12,9,14,15,16,13,17,31,30,25,26,20,27,22,23,21,24,28,29/E:(15,16)(22,23)(26,27)/F:m/E:m/rA:47nCCCCCCCCCCCCCCCCCCCNNNNNNNNOOFFHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;d5;d3;;d4s8;s5d6;s7;s7;d9;s9;s12;;;s8;s6d13;d12;s14d16;d15s16;s13s19s21;s14;s15;s9s17;d17;s17s18;s10;s11;s1;s2;s3;s4;s5;s6;s18;s18;s18;s19;s19;s25;s25;s26;s26;s27;/rC:4.6046,-3.372,0;3.9398,-4.119,0;4.2956,-2.4209,0;2.9559,-3.9129,0;.868,1.5137,0;;1.736,1.0058,0;3.3117,-2.2147,0;3.6141,4.1773,0;2.6369,-2.9597,0;0,1.0058,0;2.6938,1.3168,0;1.736,-.0013,0;4.2887,3.4323,0;2.6371,3.9639,0;3.0029,2.2678,0;5.125,6.056,0;6.4073,7.2204,0;3.0028,-1.2637,0;.868,-.4979,0;3.2858,.5022,0;3.9865,2.4739,0;2.3282,3.0129,0;2.6938,-.3126,0;5.2657,3.6459,0;1.9659,4.7052,0;4.1478,5.844,0;5.7973,5.3157,0;5.43,7.0084,0;1.6582,-2.7546,0;-.8675,1.5033,0;5.094,-3.4745,0;4.0964,-4.5939,0;4.6296,-2.0488,0;2.6236,-4.2864,0;.868,2.0137,0;-.4327,-.2506,0;6.3013,7.7091,0;6.5133,6.7318,0;6.8959,7.3265,0;2.5272,-1.4182,0;3.4783,-1.1092,0;5.4174,4.1223,0;5.6024,3.2762,0;1.4771,4.5998,0;2.119,5.1811,0;3.8116,6.2141,0;

Duplicates DB15456

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/DB15456.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/DB15456.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/DB15456.sdf

Formula	C₁₉H₁₆F₂N₈O₂
MW	426.39
InChIKey	QZFHIXARHDBPBY-VCGMIPDUNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	47
Number_Heavy_Atoms	31
Number_Rings	4
Number_Bonds	50
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	10
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	10
Lipinski_Violations	0
XLogP3	0
XLogP	1.92
logP	3.7929
PSA	146.86
MR	108.814
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-17.08635
PM7_Total_Energy_ev	-5558.93899
PM7_Electronic_Energy_ev	-42818.56299
PM7_Dipole_Debye	4.73458
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.731
PM7_LUMO_Energy_ev	-1.164
PM7_COSMO_Area_square_ang	406.76
PM7_COSMO_Volue_cubic_ang	451.12
PM7_Electron_Affinity_ev	1.164
PM7_Ionization_Energy_ev	8.731
PM7_Energy_Gap_ev	7.567
PM7_Global_Hardness_ev	3.7835
PM7_Global_Softness_ev	0.26430553720100436
PM7_Chemical_Potential_ev	-4.9475
PM7_Electronigativity_ev	4.9475
PM7_Back_Donation_Energy_ev	-0.945875
PM7_Electrophilicity_ev	3.234803257565746
OPENEYE_Name	methyl ~{N}-[4,6-diamino-2-[5-fluoro-1-[(2-fluorophenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]pyrimidin-5-yl]carbamate
SMILES	c1ccc(c(c1)Cn2c3c(cc(cn3)F)c(n2)c4nc(c(c(n4)N)NC(=O)OC)N)F
Canonical_SMILES	COC(=O)Nc1c(N)nc(nc1N)c1nn(c2c1cc(F)cn2)Cc1ccccc1F
InChI	1/C19H16F2N8O2/c1-31-19(30)25-14-15(22)26-17(27-16(14)23)13-11-6-10(20)7-24-18(11)29(28-13)8-9-4-2-3-5-12(9)21/h2-7H,8H2,1H3,(H,25,30)(H4,22,23,26,27)/f/h25H,22-23H2
InChI_3D	1S/C19H16F2N8O2/c1-31-19(30)25-14-15(22)26-17(27-16(14)23)13-11-6-10(20)7-24-18(11)29(28-13)8-9-4-2-3-5-12(9)21/h2-7H,8H2,1H3,(H,25,30)(H4,22,23,26,27)
AuxInfo	1/1/N:18,1,2,3,4,5,6,19,8,11,7,10,12,9,14,15,16,13,17,31,30,25,26,20,27,22,23,21,24,28,29/E:(15,16)(22,23)(26,27)/F:m/E:m/rA:47nCCCCCCCCCCCCCCCCCCCNNNNNNNNOOFFHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;d5;d3;;d4s8;s5d6;s7;s7;d9;s9;s12;;;s8;s6d13;d12;s14d16;d15s16;s13s19s21;s14;s15;s9s17;d17;s17s18;s10;s11;s1;s2;s3;s4;s5;s6;s18;s18;s18;s19;s19;s25;s25;s26;s26;s27;/rC:4.6046,-3.372,0;3.9398,-4.119,0;4.2956,-2.4209,0;2.9559,-3.9129,0;.868,1.5137,0;;1.736,1.0058,0;3.3117,-2.2147,0;3.6141,4.1773,0;2.6369,-2.9597,0;0,1.0058,0;2.6938,1.3168,0;1.736,-.0013,0;4.2887,3.4323,0;2.6371,3.9639,0;3.0029,2.2678,0;5.125,6.056,0;6.4073,7.2204,0;3.0028,-1.2637,0;.868,-.4979,0;3.2858,.5022,0;3.9865,2.4739,0;2.3282,3.0129,0;2.6938,-.3126,0;5.2657,3.6459,0;1.9659,4.7052,0;4.1478,5.844,0;5.7973,5.3157,0;5.43,7.0084,0;1.6582,-2.7546,0;-.8675,1.5033,0;5.094,-3.4745,0;4.0964,-4.5939,0;4.6296,-2.0488,0;2.6236,-4.2864,0;.868,2.0137,0;-.4327,-.2506,0;6.3013,7.7091,0;6.5133,6.7318,0;6.8959,7.3265,0;2.5272,-1.4182,0;3.4783,-1.1092,0;5.4174,4.1223,0;5.6024,3.2762,0;1.4771,4.5998,0;2.119,5.1811,0;3.8116,6.2141,0;
Duplicates	DB15456
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/DB15456.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/DB15456.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/DB15456.sdf