CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI38546_t0 (12379)

Formula C₈H₁₃N₃O

MW 167.21

InChIKey MUEHLDAHWSCFAG-XWKXFZRBNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 25

Number_Heavy_Atoms 12

Number_Rings 1

Number_Bonds 25

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 0.42

logP 0.865

PSA 49.25

MR 48.194

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -21.12445

PM7_Total_Energy_ev -2012.09298

PM7_Electronic_Energy_ev -11415.45494

PM7_Dipole_Debye 1.65753

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.516

PM7_LUMO_Energy_ev 0.127

PM7_COSMO_Area_square_ang 205.6

PM7_COSMO_Volue_cubic_ang 208.67

PM7_Electron_Affinity_ev -0.127

PM7_Ionization_Energy_ev 8.516

PM7_Energy_Gap_ev 8.643

PM7_Global_Hardness_ev 4.3215

PM7_Global_Softness_ev 0.23140113386555594

PM7_Chemical_Potential_ev -4.1945

PM7_Electronigativity_ev 4.1945

PM7_Back_Donation_Energy_ev -1.080375

PM7_Electrophilicity_ev 2.0356161344440586

OPENEYE_Name 2-(dimethylamino)-5,6-dimethyl-pyrimidin-4-ol

SMILES c1(c(nc(nc1O)N(C)C)C)C

Canonical_SMILES CN(c1nc(C)c(c(n1)O)C)C

InChI 1/C8H13N3O/c1-5-6(2)9-8(11(3)4)10-7(5)12/h1-4H3,(H,9,10,12)/f/h12H

InChI_3D 1S/C8H13N3O/c1-5-6(2)9-8(11(3)4)10-7(5)12/h1-4H3,(H,9,10,12)

AuxInfo 1/1/N:5,6,7,8,1,2,3,4,9,10,11,12/E:(3,4)/F:m/E:m/rA:25nCCCCCCCCNNNOHHHHHHHHHHHHH/rB:d1;s1;;s1;s2;;;s2d4;d3s4;s4s7s8;s3;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s12;/rC:;0,1.0051,0;.8674,-.4976,0;1.7348,1.0051,0;-.8653,-.5012,0;-.8675,1.5026,0;2.6052,2.5026,0;3.4668,1.0001,0;.8674,1.5126,0;1.7348,0,0;2.6023,1.5026,0;.8674,-1.4976,0;-1.1159,-.0685,0;-1.298,-.7518,0;-.6147,-.9339,0;-1.1162,1.0689,0;-.6187,1.9363,0;-1.3012,1.7513,0;2.1052,2.504,0;3.1052,2.5011,0;2.6066,3.0026,0;3.7181,1.4324,0;3.8991,.7488,0;3.2156,.5678,0;1.3004,-1.7476,0;

Duplicates ChEBI38546_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038500-0000038749/ChEBI38546_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038500-0000038749/ChEBI38546_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038500-0000038749/ChEBI38546_t0.sdf

Formula	C₈H₁₃N₃O
MW	167.21
InChIKey	MUEHLDAHWSCFAG-XWKXFZRBNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	25
Number_Heavy_Atoms	12
Number_Rings	1
Number_Bonds	25
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	0.42
logP	0.865
PSA	49.25
MR	48.194
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-21.12445
PM7_Total_Energy_ev	-2012.09298
PM7_Electronic_Energy_ev	-11415.45494
PM7_Dipole_Debye	1.65753
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.516
PM7_LUMO_Energy_ev	0.127
PM7_COSMO_Area_square_ang	205.6
PM7_COSMO_Volue_cubic_ang	208.67
PM7_Electron_Affinity_ev	-0.127
PM7_Ionization_Energy_ev	8.516
PM7_Energy_Gap_ev	8.643
PM7_Global_Hardness_ev	4.3215
PM7_Global_Softness_ev	0.23140113386555594
PM7_Chemical_Potential_ev	-4.1945
PM7_Electronigativity_ev	4.1945
PM7_Back_Donation_Energy_ev	-1.080375
PM7_Electrophilicity_ev	2.0356161344440586
OPENEYE_Name	2-(dimethylamino)-5,6-dimethyl-pyrimidin-4-ol
SMILES	c1(c(nc(nc1O)N(C)C)C)C
Canonical_SMILES	CN(c1nc(C)c(c(n1)O)C)C
InChI	1/C8H13N3O/c1-5-6(2)9-8(11(3)4)10-7(5)12/h1-4H3,(H,9,10,12)/f/h12H
InChI_3D	1S/C8H13N3O/c1-5-6(2)9-8(11(3)4)10-7(5)12/h1-4H3,(H,9,10,12)
AuxInfo	1/1/N:5,6,7,8,1,2,3,4,9,10,11,12/E:(3,4)/F:m/E:m/rA:25nCCCCCCCCNNNOHHHHHHHHHHHHH/rB:d1;s1;;s1;s2;;;s2d4;d3s4;s4s7s8;s3;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s12;/rC:;0,1.0051,0;.8674,-.4976,0;1.7348,1.0051,0;-.8653,-.5012,0;-.8675,1.5026,0;2.6052,2.5026,0;3.4668,1.0001,0;.8674,1.5126,0;1.7348,0,0;2.6023,1.5026,0;.8674,-1.4976,0;-1.1159,-.0685,0;-1.298,-.7518,0;-.6147,-.9339,0;-1.1162,1.0689,0;-.6187,1.9363,0;-1.3012,1.7513,0;2.1052,2.504,0;3.1052,2.5011,0;2.6066,3.0026,0;3.7181,1.4324,0;3.8991,.7488,0;3.2156,.5678,0;1.3004,-1.7476,0;
Duplicates	ChEBI38546_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038500-0000038749/ChEBI38546_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038500-0000038749/ChEBI38546_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038500-0000038749/ChEBI38546_t0.sdf