CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI38629_t1 (12422)

Formula C₈H₁₂N₂O

MW 152.2

InChIKey AJPIUNPJBFBUKK-KZFATGLANA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 23

Number_Heavy_Atoms 11

Number_Rings 1

Number_Bonds 23

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 0.92

logP 1.2017

PSA 45.75

MR 44.4037

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -38.57589

PM7_Total_Energy_ev -1812.97081

PM7_Electronic_Energy_ev -9756.38152

PM7_Dipole_Debye 3.87593

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.687

PM7_LUMO_Energy_ev -0.456

PM7_COSMO_Area_square_ang 194.57

PM7_COSMO_Volue_cubic_ang 195.18

PM7_Electron_Affinity_ev 0.456

PM7_Ionization_Energy_ev 9.687

PM7_Energy_Gap_ev 9.231

PM7_Global_Hardness_ev 4.6155

PM7_Global_Softness_ev 0.2166612501354133

PM7_Chemical_Potential_ev -5.0715

PM7_Electronigativity_ev 5.0715

PM7_Back_Donation_Energy_ev -1.153875

PM7_Electrophilicity_ev 2.7862758368540788

OPENEYE_Name 2-isopropyl-4-methyl-1~{H}-pyrimidin-6-one

SMILES c1c(nc([nH]c1=O)C(C)C)C

Canonical_SMILES Cc1cc(=O)[nH]c(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/h10H

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;s3s4;d3;s1;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;s10;/rC:;.8674,-.4976,0;0,1.0051,0;1.7348,1.0051,0;.8674,-1.4976,0;2.7554,2.7432,0;3.7504,1.0083,0;3.2529,1.8757,0;1.7348,0,0;.8674,1.5126,0;-.8675,1.5026,0;-.4327,-.2506,0;.3674,-1.4976,0;1.3674,-1.4976,0;.8674,-1.9976,0;2.3216,2.4944,0;3.1891,2.9919,0;2.5066,3.1769,0;3.3166,.7595,0;4.1841,1.257,0;3.9991,.5745,0;3.6866,2.1245,0;.8674,2.0126,0;

Duplicates ChEBI38629_t1;ChEBI83445_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038500-0000038749/ChEBI38629_t1.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038500-0000038749/ChEBI38629_t1.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038500-0000038749/ChEBI38629_t1.sdf

Formula	C₈H₁₂N₂O
MW	152.2
InChIKey	AJPIUNPJBFBUKK-KZFATGLANA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	23
Number_Heavy_Atoms	11
Number_Rings	1
Number_Bonds	23
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	0.92
logP	1.2017
PSA	45.75
MR	44.4037
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-38.57589
PM7_Total_Energy_ev	-1812.97081
PM7_Electronic_Energy_ev	-9756.38152
PM7_Dipole_Debye	3.87593
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.687
PM7_LUMO_Energy_ev	-0.456
PM7_COSMO_Area_square_ang	194.57
PM7_COSMO_Volue_cubic_ang	195.18
PM7_Electron_Affinity_ev	0.456
PM7_Ionization_Energy_ev	9.687
PM7_Energy_Gap_ev	9.231
PM7_Global_Hardness_ev	4.6155
PM7_Global_Softness_ev	0.2166612501354133
PM7_Chemical_Potential_ev	-5.0715
PM7_Electronigativity_ev	5.0715
PM7_Back_Donation_Energy_ev	-1.153875
PM7_Electrophilicity_ev	2.7862758368540788
OPENEYE_Name	2-isopropyl-4-methyl-1~{H}-pyrimidin-6-one
SMILES	c1c(nc([nH]c1=O)C(C)C)C
Canonical_SMILES	Cc1cc(=O)[nH]c(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/h10H
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;s3s4;d3;s1;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;s10;/rC:;.8674,-.4976,0;0,1.0051,0;1.7348,1.0051,0;.8674,-1.4976,0;2.7554,2.7432,0;3.7504,1.0083,0;3.2529,1.8757,0;1.7348,0,0;.8674,1.5126,0;-.8675,1.5026,0;-.4327,-.2506,0;.3674,-1.4976,0;1.3674,-1.4976,0;.8674,-1.9976,0;2.3216,2.4944,0;3.1891,2.9919,0;2.5066,3.1769,0;3.3166,.7595,0;4.1841,1.257,0;3.9991,.5745,0;3.6866,2.1245,0;.8674,2.0126,0;
Duplicates	ChEBI38629_t1;ChEBI83445_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038500-0000038749/ChEBI38629_t1.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038500-0000038749/ChEBI38629_t1.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038500-0000038749/ChEBI38629_t1.sdf