CompChem-Database: compound details

CompChem-Database: details for selected entry

DB08786 (8419)

Formula C₈H₁₃N₃O₂

MW 183.21

InChIKey VCJHOFUOIQHNBC-JSGPKCTENA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 26

Number_Heavy_Atoms 13

Number_Rings 1

Number_Bonds 26

Rotat_Bonds 4

Unbranched_Chain 5

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -0.05

logP 0.9736

PSA 70.26

MR 48.5934

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -50.33242

PM7_Total_Energy_ev -2306.89063

PM7_Electronic_Energy_ev -12648.86372

PM7_Dipole_Debye 1.92766

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.227

PM7_LUMO_Energy_ev 0.096

PM7_COSMO_Area_square_ang 225.95

PM7_COSMO_Volue_cubic_ang 220.74

PM7_Electron_Affinity_ev -0.096

PM7_Ionization_Energy_ev 9.227

PM7_Energy_Gap_ev 9.323

PM7_Global_Hardness_ev 4.6615

PM7_Global_Softness_ev 0.21452322213879652

PM7_Chemical_Potential_ev -4.5655

PM7_Electronigativity_ev 4.5655

PM7_Back_Donation_Energy_ev -1.165375

PM7_Electrophilicity_ev 2.2357385230076154

OPENEYE_Name 4-(2-methoxyethoxy)-6-methyl-pyrimidin-2-amine

SMILES c1c(nc(nc1OCCOC)N)C

Canonical_SMILES COCCOc1cc(C)nc(n1)N

InChI 1/C8H13N3O2/c1-6-5-7(11-8(9)10-6)13-4-3-12-2/h5H,3-4H2,1-2H3,(H2,9,10,11)/f/h9H2

InChI_3D 1S/C8H13N3O2/c1-6-5-7(11-8(9)10-6)13-4-3-12-2/h5H,3-4H2,1-2H3,(H2,9,10,11)

AuxInfo 1/1/N:5,6,8,7,1,2,3,4,11,9,10,13,12/F:m/rA:26nCCCCCCCCNNNOOHHHHHHHHHHHHH/rB:d1;s1;;s2;;;s7;s2d4;d3s4;s4;s3s7;s6s8;s1;s5;s5;s5;s6;s6;s6;s7;s7;s8;s8;s11;s11;/rC:;0,1.0051,0;.8674,-.4976,0;1.7348,1.0051,0;-.8675,1.5026,0;-2.5967,-3.4976,0;.0014,-1.9976,0;-.8647,-2.4976,0;.8674,1.5126,0;1.7348,0,0;3.2529,1.8757,0;.8674,-1.4976,0;-1.7307,-2.9976,0;-.4327,-.2506,0;-1.1162,1.0689,0;-.6187,1.9363,0;-1.3012,1.7513,0;-2.8467,-3.0646,0;-2.3467,-3.9306,0;-3.0297,-3.7476,0;.2514,-2.4306,0;-.2486,-1.5646,0;-1.1147,-2.0646,0;-.6147,-2.9306,0;3.2543,2.3757,0;3.6852,1.6245,0;

Duplicates DB08786

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08786.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08786.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08786.sdf

Formula	C₈H₁₃N₃O₂
MW	183.21
InChIKey	VCJHOFUOIQHNBC-JSGPKCTENA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	26
Number_Heavy_Atoms	13
Number_Rings	1
Number_Bonds	26
Rotat_Bonds	4
Unbranched_Chain	5
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-0.05
logP	0.9736
PSA	70.26
MR	48.5934
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-50.33242
PM7_Total_Energy_ev	-2306.89063
PM7_Electronic_Energy_ev	-12648.86372
PM7_Dipole_Debye	1.92766
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.227
PM7_LUMO_Energy_ev	0.096
PM7_COSMO_Area_square_ang	225.95
PM7_COSMO_Volue_cubic_ang	220.74
PM7_Electron_Affinity_ev	-0.096
PM7_Ionization_Energy_ev	9.227
PM7_Energy_Gap_ev	9.323
PM7_Global_Hardness_ev	4.6615
PM7_Global_Softness_ev	0.21452322213879652
PM7_Chemical_Potential_ev	-4.5655
PM7_Electronigativity_ev	4.5655
PM7_Back_Donation_Energy_ev	-1.165375
PM7_Electrophilicity_ev	2.2357385230076154
OPENEYE_Name	4-(2-methoxyethoxy)-6-methyl-pyrimidin-2-amine
SMILES	c1c(nc(nc1OCCOC)N)C
Canonical_SMILES	COCCOc1cc(C)nc(n1)N
InChI	1/C8H13N3O2/c1-6-5-7(11-8(9)10-6)13-4-3-12-2/h5H,3-4H2,1-2H3,(H2,9,10,11)/f/h9H2
InChI_3D	1S/C8H13N3O2/c1-6-5-7(11-8(9)10-6)13-4-3-12-2/h5H,3-4H2,1-2H3,(H2,9,10,11)
AuxInfo	1/1/N:5,6,8,7,1,2,3,4,11,9,10,13,12/F:m/rA:26nCCCCCCCCNNNOOHHHHHHHHHHHHH/rB:d1;s1;;s2;;;s7;s2d4;d3s4;s4;s3s7;s6s8;s1;s5;s5;s5;s6;s6;s6;s7;s7;s8;s8;s11;s11;/rC:;0,1.0051,0;.8674,-.4976,0;1.7348,1.0051,0;-.8675,1.5026,0;-2.5967,-3.4976,0;.0014,-1.9976,0;-.8647,-2.4976,0;.8674,1.5126,0;1.7348,0,0;3.2529,1.8757,0;.8674,-1.4976,0;-1.7307,-2.9976,0;-.4327,-.2506,0;-1.1162,1.0689,0;-.6187,1.9363,0;-1.3012,1.7513,0;-2.8467,-3.0646,0;-2.3467,-3.9306,0;-3.0297,-3.7476,0;.2514,-2.4306,0;-.2486,-1.5646,0;-1.1147,-2.0646,0;-.6147,-2.9306,0;3.2543,2.3757,0;3.6852,1.6245,0;
Duplicates	DB08786
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08786.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08786.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08786.sdf