CompChem-Database: compound details

CompChem-Database: details for selected entry

DB16324 (12999)

Formula C₁₄H₂₀FN₅O

MW 293.34

InChIKey HTCJUBZBSJQWBW-YPJDTSCHNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 41

Number_Heavy_Atoms 21

Number_Rings 2

Number_Bonds 42

Rotat_Bonds 7

Unbranched_Chain 4

Chiral_Centers 1

ONatoms 6

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 1.88

logP 2.7534

PSA 96.95

MR 81.0429

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -43.75025

PM7_Total_Energy_ev -3681.40225

PM7_Electronic_Energy_ev -26547.60892

PM7_Dipole_Debye 4.35711

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.791

PM7_LUMO_Energy_ev -1.095

PM7_COSMO_Area_square_ang 315.58

PM7_COSMO_Volue_cubic_ang 355.13

PM7_Electron_Affinity_ev 1.095

PM7_Ionization_Energy_ev 8.791

PM7_Energy_Gap_ev 7.696

PM7_Global_Hardness_ev 3.848

PM7_Global_Softness_ev 0.2598752598752599

PM7_Chemical_Potential_ev -4.943

PM7_Electronigativity_ev 4.943

PM7_Back_Donation_Energy_ev -0.962

PM7_Electrophilicity_ev 3.1747984667359668

OPENEYE_Name (2~{S})-2-[(2-amino-7-fluoro-pyrido[3,2-d]pyrimidin-4-yl)amino]-2-methyl-hexan-1-ol

SMILES c1c2c(c(nc(n2)N)NC(C)(CCCC)CO)ncc1F

Canonical_SMILES CCCC[C@](Nc1nc(N)nc2c1ncc(c2)F)(CO)C

InChI 1/C14H20FN5O/c1-3-4-5-14(2,8-21)20-12-11-10(18-13(16)19-12)6-9(15)7-17-11/h6-7,21H,3-5,8H2,1-2H3,(H3,16,18,19,20)/f/h20H,16H2

InChI_3D 1S/C14H20FN5O/c1-3-4-5-14(2,8-21)20-12-11-10(18-13(16)19-12)6-9(15)7-17-11/h6-7,21H,3-5,8H2,1-2H3,(H3,16,18,19,20)/t14-/m0/s1

AuxInfo 1/1/N:8,9,10,11,12,1,2,13,5,3,4,6,7,14,21,18,15,16,17,19,20/F:m/rA:41cCCCCCCCCCCCCCCNNNNNOFHHHHHHHHHHHHHHHHHHHH/rB:;d1;s3;s1d2;s4;;;;s8;s10;s11;;s9s12s13;s2d4;s3d7;d6s7;s7;s6s14;s13;s5;s1;s2;s8;s8;s8;s9;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s18;s18;s19;s20;/rC:-.8723,.5045,0;.0013,-1.0057,0;-1.7377,-.0022,0;-1.7364,-1.0079,0;;-2.6056,-1.5057,0;-3.4735,-.0022,0;-1.4735,-7.2202,0;-4.3385,-4.2551,0;-1.9732,-6.354,0;-2.4729,-5.4878,0;-2.9726,-4.6216,0;-3.9721,-2.8892,0;-3.4724,-3.7554,0;-.8697,-1.5068,0;-2.6056,.5056,0;-3.4735,-1.0079,0;-4.341,.4953,0;-2.6062,-3.2557,0;-4.4718,-2.023,0;.8659,.5002,0;-.8736,1.0045,0;.4343,-1.2558,0;-1.0404,-6.9703,0;-1.9066,-7.47,0;-1.2236,-7.6533,0;-4.5884,-3.822,0;-4.0887,-4.6882,0;-4.7716,-4.505,0;-2.4063,-6.6038,0;-1.5401,-6.1041,0;-2.906,-5.7377,0;-2.0398,-5.2379,0;-3.4057,-4.8715,0;-2.5395,-4.3717,0;-4.4052,-3.1391,0;-3.539,-2.6394,0;-4.7733,.244,0;-4.3424,.9953,0;-2.1732,-3.5058,0;-4.9718,-2.0229,0;

Duplicates DB16324

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/DB16324.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/DB16324.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/DB16324.sdf

Formula	C₁₄H₂₀FN₅O
MW	293.34
InChIKey	HTCJUBZBSJQWBW-YPJDTSCHNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	41
Number_Heavy_Atoms	21
Number_Rings	2
Number_Bonds	42
Rotat_Bonds	7
Unbranched_Chain	4
Chiral_Centers	1
ONatoms	6
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	1.88
logP	2.7534
PSA	96.95
MR	81.0429
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-43.75025
PM7_Total_Energy_ev	-3681.40225
PM7_Electronic_Energy_ev	-26547.60892
PM7_Dipole_Debye	4.35711
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.791
PM7_LUMO_Energy_ev	-1.095
PM7_COSMO_Area_square_ang	315.58
PM7_COSMO_Volue_cubic_ang	355.13
PM7_Electron_Affinity_ev	1.095
PM7_Ionization_Energy_ev	8.791
PM7_Energy_Gap_ev	7.696
PM7_Global_Hardness_ev	3.848
PM7_Global_Softness_ev	0.2598752598752599
PM7_Chemical_Potential_ev	-4.943
PM7_Electronigativity_ev	4.943
PM7_Back_Donation_Energy_ev	-0.962
PM7_Electrophilicity_ev	3.1747984667359668
OPENEYE_Name	(2~{S})-2-[(2-amino-7-fluoro-pyrido[3,2-d]pyrimidin-4-yl)amino]-2-methyl-hexan-1-ol
SMILES	c1c2c(c(nc(n2)N)NC(C)(CCCC)CO)ncc1F
Canonical_SMILES	CCCC[C@](Nc1nc(N)nc2c1ncc(c2)F)(CO)C
InChI	1/C14H20FN5O/c1-3-4-5-14(2,8-21)20-12-11-10(18-13(16)19-12)6-9(15)7-17-11/h6-7,21H,3-5,8H2,1-2H3,(H3,16,18,19,20)/f/h20H,16H2
InChI_3D	1S/C14H20FN5O/c1-3-4-5-14(2,8-21)20-12-11-10(18-13(16)19-12)6-9(15)7-17-11/h6-7,21H,3-5,8H2,1-2H3,(H3,16,18,19,20)/t14-/m0/s1
AuxInfo	1/1/N:8,9,10,11,12,1,2,13,5,3,4,6,7,14,21,18,15,16,17,19,20/F:m/rA:41cCCCCCCCCCCCCCCNNNNNOFHHHHHHHHHHHHHHHHHHHH/rB:;d1;s3;s1d2;s4;;;;s8;s10;s11;;s9s12s13;s2d4;s3d7;d6s7;s7;s6s14;s13;s5;s1;s2;s8;s8;s8;s9;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s18;s18;s19;s20;/rC:-.8723,.5045,0;.0013,-1.0057,0;-1.7377,-.0022,0;-1.7364,-1.0079,0;;-2.6056,-1.5057,0;-3.4735,-.0022,0;-1.4735,-7.2202,0;-4.3385,-4.2551,0;-1.9732,-6.354,0;-2.4729,-5.4878,0;-2.9726,-4.6216,0;-3.9721,-2.8892,0;-3.4724,-3.7554,0;-.8697,-1.5068,0;-2.6056,.5056,0;-3.4735,-1.0079,0;-4.341,.4953,0;-2.6062,-3.2557,0;-4.4718,-2.023,0;.8659,.5002,0;-.8736,1.0045,0;.4343,-1.2558,0;-1.0404,-6.9703,0;-1.9066,-7.47,0;-1.2236,-7.6533,0;-4.5884,-3.822,0;-4.0887,-4.6882,0;-4.7716,-4.505,0;-2.4063,-6.6038,0;-1.5401,-6.1041,0;-2.906,-5.7377,0;-2.0398,-5.2379,0;-3.4057,-4.8715,0;-2.5395,-4.3717,0;-4.4052,-3.1391,0;-3.539,-2.6394,0;-4.7733,.244,0;-4.3424,.9953,0;-2.1732,-3.5058,0;-4.9718,-2.0229,0;
Duplicates	DB16324
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/DB16324.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/DB16324.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/DB16324.sdf