CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI38952 (12565)

Formula C₈H₁₂N₂O

MW 152.2

InChIKey JARZKOYAUVCWCZ-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 23

Number_Heavy_Atoms 11

Number_Rings 1

Number_Bonds 23

Rotat_Bonds 2

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 0.78

logP 1.4797

PSA 46.01

MR 43.325

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -20.72715

PM7_Total_Energy_ev -1812.19534

PM7_Electronic_Energy_ev -9772.21845

PM7_Dipole_Debye 1.59439

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.916

PM7_LUMO_Energy_ev -0.657

PM7_COSMO_Area_square_ang 190.23

PM7_COSMO_Volue_cubic_ang 196.65

PM7_Electron_Affinity_ev 0.657

PM7_Ionization_Energy_ev 9.916

PM7_Energy_Gap_ev 9.259

PM7_Global_Hardness_ev 4.6295

PM7_Global_Softness_ev 0.21600604816934874

PM7_Chemical_Potential_ev -5.2865

PM7_Electronigativity_ev 5.2865

PM7_Back_Donation_Energy_ev -1.157375

PM7_Electrophilicity_ev 3.018369397343126

OPENEYE_Name 2-~{tert}-butylpyrimidin-5-ol

SMILES c1c(cnc(n1)C(C)(C)C)O

Canonical_SMILES CC(c1ncc(cn1)O)(C)C

InChI 1/C8H12N2O/c1-8(2,3)7-9-4-6(11)5-10-7/h4-5,11H,1-3H3

InChI_3D 1S/C8H12N2O/c1-8(2,3)7-9-4-6(11)5-10-7/h4-5,11H,1-3H3

AuxInfo 1/0/N:5,6,7,1,2,3,4,8,9,10,11/E:(1,2,3)(4,5)(9,10)/rA:23nCCCCCCCCNNOHHHHHHHHHHHH/rB:;d1s2;;;;;s4s5s6s7;s1d4;d2s4;s3;s1;s2;s5;s5;s5;s6;s6;s6;s7;s7;s7;s11;/rC:0,1.0051,0;.8674,-.4976,0;;1.7348,1.0051,0;2.1048,2.3701,0;3.0998,.6351,0;3.4697,2.0001,0;2.6023,1.5026,0;.8674,1.5126,0;1.7348,0,0;-.8653,-.5012,0;-.4337,1.2538,0;.8674,-.9976,0;1.671,2.1213,0;2.5385,2.6188,0;1.856,2.8038,0;3.5335,.8839,0;2.666,.3864,0;3.3485,.2014,0;3.221,2.4338,0;3.7185,1.5664,0;3.9035,2.2488,0;-.8646,-1.0012,0;

Duplicates ChEBI38952

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038750-0000038999/ChEBI38952.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038750-0000038999/ChEBI38952.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038750-0000038999/ChEBI38952.sdf

Formula	C₈H₁₂N₂O
MW	152.2
InChIKey	JARZKOYAUVCWCZ-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	23
Number_Heavy_Atoms	11
Number_Rings	1
Number_Bonds	23
Rotat_Bonds	2
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	0.78
logP	1.4797
PSA	46.01
MR	43.325
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-20.72715
PM7_Total_Energy_ev	-1812.19534
PM7_Electronic_Energy_ev	-9772.21845
PM7_Dipole_Debye	1.59439
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.916
PM7_LUMO_Energy_ev	-0.657
PM7_COSMO_Area_square_ang	190.23
PM7_COSMO_Volue_cubic_ang	196.65
PM7_Electron_Affinity_ev	0.657
PM7_Ionization_Energy_ev	9.916
PM7_Energy_Gap_ev	9.259
PM7_Global_Hardness_ev	4.6295
PM7_Global_Softness_ev	0.21600604816934874
PM7_Chemical_Potential_ev	-5.2865
PM7_Electronigativity_ev	5.2865
PM7_Back_Donation_Energy_ev	-1.157375
PM7_Electrophilicity_ev	3.018369397343126
OPENEYE_Name	2-~{tert}-butylpyrimidin-5-ol
SMILES	c1c(cnc(n1)C(C)(C)C)O
Canonical_SMILES	CC(c1ncc(cn1)O)(C)C
InChI	1/C8H12N2O/c1-8(2,3)7-9-4-6(11)5-10-7/h4-5,11H,1-3H3
InChI_3D	1S/C8H12N2O/c1-8(2,3)7-9-4-6(11)5-10-7/h4-5,11H,1-3H3
AuxInfo	1/0/N:5,6,7,1,2,3,4,8,9,10,11/E:(1,2,3)(4,5)(9,10)/rA:23nCCCCCCCCNNOHHHHHHHHHHHH/rB:;d1s2;;;;;s4s5s6s7;s1d4;d2s4;s3;s1;s2;s5;s5;s5;s6;s6;s6;s7;s7;s7;s11;/rC:0,1.0051,0;.8674,-.4976,0;;1.7348,1.0051,0;2.1048,2.3701,0;3.0998,.6351,0;3.4697,2.0001,0;2.6023,1.5026,0;.8674,1.5126,0;1.7348,0,0;-.8653,-.5012,0;-.4337,1.2538,0;.8674,-.9976,0;1.671,2.1213,0;2.5385,2.6188,0;1.856,2.8038,0;3.5335,.8839,0;2.666,.3864,0;3.3485,.2014,0;3.221,2.4338,0;3.7185,1.5664,0;3.9035,2.2488,0;-.8646,-1.0012,0;
Duplicates	ChEBI38952
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038750-0000038999/ChEBI38952.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038750-0000038999/ChEBI38952.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038750-0000038999/ChEBI38952.sdf