CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI38629_t0 (12421)

Formula C₈H₁₂N₂O

MW 152.2

InChIKey AJPIUNPJBFBUKK-WXRBYKJCNA-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 0.9

logP 1.614

PSA 46.01

MR 43.601

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -30.30502

PM7_Total_Energy_ev -1812.61314

PM7_Electronic_Energy_ev -9712.69553

PM7_Dipole_Debye 3.14461

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -10.272

PM7_LUMO_Energy_ev -0.416

PM7_COSMO_Area_square_ang 195.63

PM7_COSMO_Volue_cubic_ang 196.36

PM7_Electron_Affinity_ev 0.416

PM7_Ionization_Energy_ev 10.272

PM7_Energy_Gap_ev 9.856

PM7_Global_Hardness_ev 4.928

PM7_Global_Softness_ev 0.20292207792207792

PM7_Chemical_Potential_ev -5.344

PM7_Electronigativity_ev 5.344

PM7_Back_Donation_Energy_ev -1.232

PM7_Electrophilicity_ev 2.8975584415584414

OPENEYE_Name 2-isopropyl-6-methyl-pyrimidin-4-ol

SMILES c1c(nc(nc1O)C(C)C)C

Canonical_SMILES Cc1cc(O)nc(n1)C(C)C

InChI 1/C8H12N2O/c1-5(2)8-9-6(3)4-7(11)10-8/h4-5H,1-3H3,(H,9,10,11)/f/h11H

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

AuxInfo 1/1/N:6,7,5,1,8,2,3,4,9,10,11/E:(1,2)/F:m/E:m/rA:23nCCCCCCCCNNOHHHHHHHHHHHH/rB:d1;s1;;s2;;;s4s6s7;s2d4;d3s4;s3;s1;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;s11;/rC:;0,1.0051,0;.8674,-.4976,0;1.7348,1.0051,0;-.8675,1.5026,0;2.1048,2.3701,0;3.0998,.6351,0;2.6023,1.5026,0;.8674,1.5126,0;1.7348,0,0;.8674,-1.4976,0;-.4327,-.2506,0;-1.1162,1.0689,0;-.6187,1.9363,0;-1.3012,1.7513,0;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;3.036,1.7513,0;1.3004,-1.7476,0;

Duplicates ChEBI38629_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038500-0000038749/ChEBI38629_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038500-0000038749/ChEBI38629_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038500-0000038749/ChEBI38629_t0.sdf

Formula	C₈H₁₂N₂O
MW	152.2
InChIKey	AJPIUNPJBFBUKK-WXRBYKJCNA-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	0.9
logP	1.614
PSA	46.01
MR	43.601
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-30.30502
PM7_Total_Energy_ev	-1812.61314
PM7_Electronic_Energy_ev	-9712.69553
PM7_Dipole_Debye	3.14461
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-10.272
PM7_LUMO_Energy_ev	-0.416
PM7_COSMO_Area_square_ang	195.63
PM7_COSMO_Volue_cubic_ang	196.36
PM7_Electron_Affinity_ev	0.416
PM7_Ionization_Energy_ev	10.272
PM7_Energy_Gap_ev	9.856
PM7_Global_Hardness_ev	4.928
PM7_Global_Softness_ev	0.20292207792207792
PM7_Chemical_Potential_ev	-5.344
PM7_Electronigativity_ev	5.344
PM7_Back_Donation_Energy_ev	-1.232
PM7_Electrophilicity_ev	2.8975584415584414
OPENEYE_Name	2-isopropyl-6-methyl-pyrimidin-4-ol
SMILES	c1c(nc(nc1O)C(C)C)C
Canonical_SMILES	Cc1cc(O)nc(n1)C(C)C
InChI	1/C8H12N2O/c1-5(2)8-9-6(3)4-7(11)10-8/h4-5H,1-3H3,(H,9,10,11)/f/h11H
InChI_3D	1S/C8H12N2O/c1-5(2)8-9-6(3)4-7(11)10-8/h4-5H,1-3H3,(H,9,10,11)
AuxInfo	1/1/N:6,7,5,1,8,2,3,4,9,10,11/E:(1,2)/F:m/E:m/rA:23nCCCCCCCCNNOHHHHHHHHHHHH/rB:d1;s1;;s2;;;s4s6s7;s2d4;d3s4;s3;s1;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;s11;/rC:;0,1.0051,0;.8674,-.4976,0;1.7348,1.0051,0;-.8675,1.5026,0;2.1048,2.3701,0;3.0998,.6351,0;2.6023,1.5026,0;.8674,1.5126,0;1.7348,0,0;.8674,-1.4976,0;-.4327,-.2506,0;-1.1162,1.0689,0;-.6187,1.9363,0;-1.3012,1.7513,0;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;3.036,1.7513,0;1.3004,-1.7476,0;
Duplicates	ChEBI38629_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038500-0000038749/ChEBI38629_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038500-0000038749/ChEBI38629_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038500-0000038749/ChEBI38629_t0.sdf