CompChem-Database: compound details

CompChem-Database: details for selected entry

DB11434_m2_t1 (9189)

Formula C₆H₈N₂O

MW 124.14

InChIKey WHEQVHAIRSPYDK-QDQILVOLNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 17

Number_Heavy_Atoms 9

Number_Rings 1

Number_Bonds 17

Rotat_Bonds 0

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 -0.11

logP 0.3867

PSA 45.75

MR 34.7897

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -25.39723

PM7_Total_Energy_ev -1512.94114

PM7_Electronic_Energy_ev -6972.26932

PM7_Dipole_Debye 6.73741

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.752

PM7_LUMO_Energy_ev -0.466

PM7_COSMO_Area_square_ang 159.36

PM7_COSMO_Volue_cubic_ang 151.9

PM7_Electron_Affinity_ev 0.466

PM7_Ionization_Energy_ev 9.752

PM7_Energy_Gap_ev 9.286

PM7_Global_Hardness_ev 4.643

PM7_Global_Softness_ev 0.21537798836958863

PM7_Chemical_Potential_ev -5.109

PM7_Electronigativity_ev 5.109

PM7_Back_Donation_Energy_ev -1.16075

PM7_Electrophilicity_ev 2.810885311221193

OPENEYE_Name 4,6-dimethyl-1~{H}-pyrimidin-2-one

SMILES c1c([nH]c(=O)nc1C)C

Canonical_SMILES Cc1cc(C)[nH]c(=O)n1

InChI 1/C6H8N2O/c1-4-3-5(2)8-6(9)7-4/h3H,1-2H3,(H,7,8,9)/f/h7H

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/rA:17nCCCCCCNNOHHHHHHHH/rB:d1;s1;;s2;s3;s2s4;d3s4;d4;s1;s5;s5;s5;s6;s6;s6;s7;/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;.8674,2.0126,0;

Duplicates DB11434_m2_t1

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011250-0000011499/DB11434_m2_t1.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011250-0000011499/DB11434_m2_t1.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011250-0000011499/DB11434_m2_t1.sdf

Formula	C₆H₈N₂O
MW	124.14
InChIKey	WHEQVHAIRSPYDK-QDQILVOLNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	17
Number_Heavy_Atoms	9
Number_Rings	1
Number_Bonds	17
Rotat_Bonds	0
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	-0.11
logP	0.3867
PSA	45.75
MR	34.7897
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-25.39723
PM7_Total_Energy_ev	-1512.94114
PM7_Electronic_Energy_ev	-6972.26932
PM7_Dipole_Debye	6.73741
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.752
PM7_LUMO_Energy_ev	-0.466
PM7_COSMO_Area_square_ang	159.36
PM7_COSMO_Volue_cubic_ang	151.9
PM7_Electron_Affinity_ev	0.466
PM7_Ionization_Energy_ev	9.752
PM7_Energy_Gap_ev	9.286
PM7_Global_Hardness_ev	4.643
PM7_Global_Softness_ev	0.21537798836958863
PM7_Chemical_Potential_ev	-5.109
PM7_Electronigativity_ev	5.109
PM7_Back_Donation_Energy_ev	-1.16075
PM7_Electrophilicity_ev	2.810885311221193
OPENEYE_Name	4,6-dimethyl-1~{H}-pyrimidin-2-one
SMILES	c1c([nH]c(=O)nc1C)C
Canonical_SMILES	Cc1cc(C)[nH]c(=O)n1
InChI	1/C6H8N2O/c1-4-3-5(2)8-6(9)7-4/h3H,1-2H3,(H,7,8,9)/f/h7H
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/rA:17nCCCCCCNNOHHHHHHHH/rB:d1;s1;;s2;s3;s2s4;d3s4;d4;s1;s5;s5;s5;s6;s6;s6;s7;/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;.8674,2.0126,0;
Duplicates	DB11434_m2_t1
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011250-0000011499/DB11434_m2_t1.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011250-0000011499/DB11434_m2_t1.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011250-0000011499/DB11434_m2_t1.sdf