CompChem-Database: compound details

CompChem-Database: details for selected entry

DB08234 (7806)

Formula C₁₇H₂₀N₄O₂

MW 312.37

InChIKey NNFDQABYXZBKRK-SHHGZXMVNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 43

Number_Heavy_Atoms 23

Number_Rings 2

Number_Bonds 44

Rotat_Bonds 5

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2.23

logP 2.9772

PSA 96.28

MR 90.8268

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 20.42618

PM7_Total_Energy_ev -3691.84232

PM7_Electronic_Energy_ev -27511.96978

PM7_Dipole_Debye 2.22438

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.442

PM7_LUMO_Energy_ev -0.005

PM7_COSMO_Area_square_ang 339.53

PM7_COSMO_Volue_cubic_ang 388.82

PM7_Electron_Affinity_ev 0.005

PM7_Ionization_Energy_ev 8.442

PM7_Energy_Gap_ev 8.437

PM7_Global_Hardness_ev 4.2185

PM7_Global_Softness_ev 0.23705108450871162

PM7_Chemical_Potential_ev -4.2235

PM7_Electronigativity_ev 4.2235

PM7_Back_Donation_Energy_ev -1.054625

PM7_Electrophilicity_ev 2.1142529631385565

OPENEYE_Name 5-[3-(2,5-dimethoxyphenyl)prop-1-ynyl]-6-ethyl-pyrimidine-2,4-diamine

SMILES C(#CCc1cc(ccc1OC)OC)c2c(nc(nc2N)N)CC

Canonical_SMILES COc1ccc(c(c1)CC#Cc1c(N)nc(nc1CC)N)OC

InChI 1/C17H20N4O2/c1-4-14-13(16(18)21-17(19)20-14)7-5-6-11-10-12(22-2)8-9-15(11)23-3/h8-10H,4,6H2,1-3H3,(H4,18,19,20,21)/f/h18-19H2

InChI_3D 1S/C17H20N4O2/c1-4-14-13(16(18)21-17(19)20-14)7-5-6-11-10-12(22-2)8-9-15(11)23-3/h8-10H,4,6H2,1-3H3,(H4,18,19,20,21)

AuxInfo 1/1/N:13,14,15,17,2,16,1,3,4,5,7,8,6,10,9,11,12,20,21,18,19,22,23/F:m/rA:43nCCCCCCCCCCCCCCCCCNNNNOOHHHHHHHHHHHHHHHHHHHH/rB:t1;;d3;;s1;s5;s3d5;s4d7;d6;s6;;;;;s2s7;s10s13;s10d12;d11s12;s11;s12;s8s14;s9s15;s3;s4;s5;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;s20;s20;s21;s21;/rC:-.8653,-.5012,0;-1.7307,-1.0024,0;-5.192,-3.0175,0;-5.1963,-2.0123,0;-3.457,-3.01,0;;-3.4613,-2.0048,0;-4.3223,-3.5112,0;-4.331,-1.5009,0;0,1.0051,0;.8674,-.4976,0;1.7348,1.0051,0;-1.7349,2.0001,0;-3.4498,-5.0075,0;-5.2035,-.0046,0;-2.596,-1.5036,0;-.8675,1.5026,0;.8674,1.5126,0;1.7348,0,0;.8674,-1.4976,0;3.2529,1.8757,0;-4.318,-4.5112,0;-4.3354,-.5009,0;-5.6235,-3.27,0;-5.6311,-1.7655,0;-3.0232,-3.2587,0;-1.9837,1.5664,0;-1.4862,2.4338,0;-2.1687,2.2488,0;-3.2017,-4.5734,0;-3.0157,-5.2556,0;-3.6979,-5.4416,0;-5.4517,-.4387,0;-4.9554,.4295,0;-5.6376,.2435,0;-2.3454,-1.9363,0;-2.8466,-1.0709,0;-.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;

Duplicates DB08234

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08234.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08234.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08234.sdf

Formula	C₁₇H₂₀N₄O₂
MW	312.37
InChIKey	NNFDQABYXZBKRK-SHHGZXMVNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	43
Number_Heavy_Atoms	23
Number_Rings	2
Number_Bonds	44
Rotat_Bonds	5
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2.23
logP	2.9772
PSA	96.28
MR	90.8268
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	20.42618
PM7_Total_Energy_ev	-3691.84232
PM7_Electronic_Energy_ev	-27511.96978
PM7_Dipole_Debye	2.22438
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.442
PM7_LUMO_Energy_ev	-0.005
PM7_COSMO_Area_square_ang	339.53
PM7_COSMO_Volue_cubic_ang	388.82
PM7_Electron_Affinity_ev	0.005
PM7_Ionization_Energy_ev	8.442
PM7_Energy_Gap_ev	8.437
PM7_Global_Hardness_ev	4.2185
PM7_Global_Softness_ev	0.23705108450871162
PM7_Chemical_Potential_ev	-4.2235
PM7_Electronigativity_ev	4.2235
PM7_Back_Donation_Energy_ev	-1.054625
PM7_Electrophilicity_ev	2.1142529631385565
OPENEYE_Name	5-[3-(2,5-dimethoxyphenyl)prop-1-ynyl]-6-ethyl-pyrimidine-2,4-diamine
SMILES	C(#CCc1cc(ccc1OC)OC)c2c(nc(nc2N)N)CC
Canonical_SMILES	COc1ccc(c(c1)CC#Cc1c(N)nc(nc1CC)N)OC
InChI	1/C17H20N4O2/c1-4-14-13(16(18)21-17(19)20-14)7-5-6-11-10-12(22-2)8-9-15(11)23-3/h8-10H,4,6H2,1-3H3,(H4,18,19,20,21)/f/h18-19H2
InChI_3D	1S/C17H20N4O2/c1-4-14-13(16(18)21-17(19)20-14)7-5-6-11-10-12(22-2)8-9-15(11)23-3/h8-10H,4,6H2,1-3H3,(H4,18,19,20,21)
AuxInfo	1/1/N:13,14,15,17,2,16,1,3,4,5,7,8,6,10,9,11,12,20,21,18,19,22,23/F:m/rA:43nCCCCCCCCCCCCCCCCCNNNNOOHHHHHHHHHHHHHHHHHHHH/rB:t1;;d3;;s1;s5;s3d5;s4d7;d6;s6;;;;;s2s7;s10s13;s10d12;d11s12;s11;s12;s8s14;s9s15;s3;s4;s5;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;s20;s20;s21;s21;/rC:-.8653,-.5012,0;-1.7307,-1.0024,0;-5.192,-3.0175,0;-5.1963,-2.0123,0;-3.457,-3.01,0;;-3.4613,-2.0048,0;-4.3223,-3.5112,0;-4.331,-1.5009,0;0,1.0051,0;.8674,-.4976,0;1.7348,1.0051,0;-1.7349,2.0001,0;-3.4498,-5.0075,0;-5.2035,-.0046,0;-2.596,-1.5036,0;-.8675,1.5026,0;.8674,1.5126,0;1.7348,0,0;.8674,-1.4976,0;3.2529,1.8757,0;-4.318,-4.5112,0;-4.3354,-.5009,0;-5.6235,-3.27,0;-5.6311,-1.7655,0;-3.0232,-3.2587,0;-1.9837,1.5664,0;-1.4862,2.4338,0;-2.1687,2.2488,0;-3.2017,-4.5734,0;-3.0157,-5.2556,0;-3.6979,-5.4416,0;-5.4517,-.4387,0;-4.9554,.4295,0;-5.6376,.2435,0;-2.3454,-1.9363,0;-2.8466,-1.0709,0;-.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;
Duplicates	DB08234
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08234.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08234.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08234.sdf