CompChem-Database: compound details

CompChem-Database: details for selected entry

DB11434_m2_t0 (9188)

Formula C₆H₈N₂O

MW 124.14

InChIKey WHEQVHAIRSPYDK-BGGKNDAXNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 17

Number_Heavy_Atoms 9

Number_Rings 1

Number_Bonds 17

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP -0.13

logP 0.799

PSA 46.01

MR 33.987

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -18.84436

PM7_Total_Energy_ev -1512.65563

PM7_Electronic_Energy_ev -6961.05419

PM7_Dipole_Debye 3.93622

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -10.265

PM7_LUMO_Energy_ev -0.433

PM7_COSMO_Area_square_ang 158.79

PM7_COSMO_Volue_cubic_ang 150.68

PM7_Electron_Affinity_ev 0.433

PM7_Ionization_Energy_ev 10.265

PM7_Energy_Gap_ev 9.832

PM7_Global_Hardness_ev 4.916

PM7_Global_Softness_ev 0.20341741253051263

PM7_Chemical_Potential_ev -5.349

PM7_Electronigativity_ev 5.349

PM7_Back_Donation_Energy_ev -1.229

PM7_Electrophilicity_ev 2.9100692636289667

OPENEYE_Name 4,6-dimethylpyrimidin-2-ol

SMILES c1c(nc(nc1C)O)C

Canonical_SMILES Cc1cc(C)nc(n1)O

InChI 1/C6H8N2O/c1-4-3-5(2)8-6(9)7-4/h3H,1-2H3,(H,7,8,9)/f/h9H

InChI_3D 1S/C6H8N2O/c1-4-3-5(2)8-6(9)7-4/h3H,1-2H3,(H,7,8,9)

AuxInfo 1/1/N:5,6,1,2,3,4,7,8,9/E:(1,2)(4,5)(7,8)/F:m/E:m/rA:17nCCCCCCNNOHHHHHHHH/rB:d1;s1;;s2;s3;s2d4;d3s4;s4;s1;s5;s5;s5;s6;s6;s6;s9;/rC:;0,1.0051,0;.8674,-.4976,0;1.7348,1.0051,0;-.8675,1.5026,0;.8674,-1.4976,0;.8674,1.5126,0;1.7348,0,0;2.6023,1.5026,0;-.4327,-.2506,0;-1.1162,1.0689,0;-.6187,1.9363,0;-1.3012,1.7513,0;1.3674,-1.4976,0;.8674,-1.9976,0;.3674,-1.4976,0;2.6037,2.0026,0;

Duplicates DB11434_m2_t0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011250-0000011499/DB11434_m2_t0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011250-0000011499/DB11434_m2_t0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011250-0000011499/DB11434_m2_t0.sdf

Formula	C₆H₈N₂O
MW	124.14
InChIKey	WHEQVHAIRSPYDK-BGGKNDAXNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	17
Number_Heavy_Atoms	9
Number_Rings	1
Number_Bonds	17
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	-0.13
logP	0.799
PSA	46.01
MR	33.987
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-18.84436
PM7_Total_Energy_ev	-1512.65563
PM7_Electronic_Energy_ev	-6961.05419
PM7_Dipole_Debye	3.93622
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-10.265
PM7_LUMO_Energy_ev	-0.433
PM7_COSMO_Area_square_ang	158.79
PM7_COSMO_Volue_cubic_ang	150.68
PM7_Electron_Affinity_ev	0.433
PM7_Ionization_Energy_ev	10.265
PM7_Energy_Gap_ev	9.832
PM7_Global_Hardness_ev	4.916
PM7_Global_Softness_ev	0.20341741253051263
PM7_Chemical_Potential_ev	-5.349
PM7_Electronigativity_ev	5.349
PM7_Back_Donation_Energy_ev	-1.229
PM7_Electrophilicity_ev	2.9100692636289667
OPENEYE_Name	4,6-dimethylpyrimidin-2-ol
SMILES	c1c(nc(nc1C)O)C
Canonical_SMILES	Cc1cc(C)nc(n1)O
InChI	1/C6H8N2O/c1-4-3-5(2)8-6(9)7-4/h3H,1-2H3,(H,7,8,9)/f/h9H
InChI_3D	1S/C6H8N2O/c1-4-3-5(2)8-6(9)7-4/h3H,1-2H3,(H,7,8,9)
AuxInfo	1/1/N:5,6,1,2,3,4,7,8,9/E:(1,2)(4,5)(7,8)/F:m/E:m/rA:17nCCCCCCNNOHHHHHHHH/rB:d1;s1;;s2;s3;s2d4;d3s4;s4;s1;s5;s5;s5;s6;s6;s6;s9;/rC:;0,1.0051,0;.8674,-.4976,0;1.7348,1.0051,0;-.8675,1.5026,0;.8674,-1.4976,0;.8674,1.5126,0;1.7348,0,0;2.6023,1.5026,0;-.4327,-.2506,0;-1.1162,1.0689,0;-.6187,1.9363,0;-1.3012,1.7513,0;1.3674,-1.4976,0;.8674,-1.9976,0;.3674,-1.4976,0;2.6037,2.0026,0;
Duplicates	DB11434_m2_t0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011250-0000011499/DB11434_m2_t0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011250-0000011499/DB11434_m2_t0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011250-0000011499/DB11434_m2_t0.sdf