CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI192665 (106232)

Formula C₁₂H₁₃N₃O₂

MW 231.25

InChIKey OXRNFQWQFJHMDP-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 30

Number_Heavy_Atoms 17

Number_Rings 2

Number_Bonds 31

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 0.47

logP 0.9006

PSA 56.03

MR 67.0297

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -37.5216

PM7_Total_Energy_ev -2798.63245

PM7_Electronic_Energy_ev -17676.76274

PM7_Dipole_Debye 5.46523

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.981

PM7_LUMO_Energy_ev -0.508

PM7_COSMO_Area_square_ang 254.34

PM7_COSMO_Volue_cubic_ang 270.75

PM7_Electron_Affinity_ev 0.508

PM7_Ionization_Energy_ev 8.981

PM7_Energy_Gap_ev 8.473

PM7_Global_Hardness_ev 4.2365

PM7_Global_Softness_ev 0.2360439041661749

PM7_Chemical_Potential_ev -4.7445

PM7_Electronigativity_ev 4.7445

PM7_Back_Donation_Energy_ev -1.059125

PM7_Electrophilicity_ev 2.65670721704237

OPENEYE_Name 6-anilino-1,3-dimethyl-pyrimidine-2,4-dione

SMILES c1ccc(cc1)Nc2cc(=O)n(c(=O)n2C)C

Canonical_SMILES O=c1cc(Nc2ccccc2)n(c(=O)n1C)C

InChI 1/C12H13N3O2/c1-14-10(8-11(16)15(2)12(14)17)13-9-6-4-3-5-7-9/h3-8,13H,1-2H3

InChI_3D 1S/C12H13N3O2/c1-14-10(8-11(16)15(2)12(14)17)13-9-6-4-3-5-7-9/h3-8,13H,1-2H3

AuxInfo 1/0/N:11,12,1,2,3,4,5,7,6,8,9,10,15,13,14,16,17/E:(4,5)(6,7)/rA:30nCCCCCCCCCCCCNNNOOHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;d7;s7;;;;s8s10s11;s9s10s12;s6s8;d9;d10;s1;s2;s3;s4;s5;s7;s11;s11;s11;s12;s12;s12;s15;/rC:-4.1186,-.387,0;-3.2526,-.887,0;-4.1244,.613,0;-2.3835,-.3819,0;-3.2553,1.1181,0;-2.3805,.6232,0;;0,1.0051,0;.8674,-.4976,0;1.7348,1.0051,0;.8674,2.5126,0;2.6001,-.5012,0;.8674,1.5126,0;1.7348,0,0;-.8675,1.5026,0;.8674,-1.4976,0;2.6023,1.5026,0;-4.5509,-.6383,0;-3.2519,-1.387,0;-4.5585,.8611,0;-1.9505,-.6319,0;-3.2583,1.6181,0;-.4327,-.2506,0;.3674,2.5126,0;1.3674,2.5126,0;.8674,3.0126,0;2.3495,-.9339,0;2.8507,-.0685,0;3.0328,-.7518,0;-.8689,2.0026,0;

Duplicates ChEBI192665

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192665.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192665.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192665.sdf

Formula	C₁₂H₁₃N₃O₂
MW	231.25
InChIKey	OXRNFQWQFJHMDP-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	30
Number_Heavy_Atoms	17
Number_Rings	2
Number_Bonds	31
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	0.47
logP	0.9006
PSA	56.03
MR	67.0297
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-37.5216
PM7_Total_Energy_ev	-2798.63245
PM7_Electronic_Energy_ev	-17676.76274
PM7_Dipole_Debye	5.46523
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.981
PM7_LUMO_Energy_ev	-0.508
PM7_COSMO_Area_square_ang	254.34
PM7_COSMO_Volue_cubic_ang	270.75
PM7_Electron_Affinity_ev	0.508
PM7_Ionization_Energy_ev	8.981
PM7_Energy_Gap_ev	8.473
PM7_Global_Hardness_ev	4.2365
PM7_Global_Softness_ev	0.2360439041661749
PM7_Chemical_Potential_ev	-4.7445
PM7_Electronigativity_ev	4.7445
PM7_Back_Donation_Energy_ev	-1.059125
PM7_Electrophilicity_ev	2.65670721704237
OPENEYE_Name	6-anilino-1,3-dimethyl-pyrimidine-2,4-dione
SMILES	c1ccc(cc1)Nc2cc(=O)n(c(=O)n2C)C
Canonical_SMILES	O=c1cc(Nc2ccccc2)n(c(=O)n1C)C
InChI	1/C12H13N3O2/c1-14-10(8-11(16)15(2)12(14)17)13-9-6-4-3-5-7-9/h3-8,13H,1-2H3
InChI_3D	1S/C12H13N3O2/c1-14-10(8-11(16)15(2)12(14)17)13-9-6-4-3-5-7-9/h3-8,13H,1-2H3
AuxInfo	1/0/N:11,12,1,2,3,4,5,7,6,8,9,10,15,13,14,16,17/E:(4,5)(6,7)/rA:30nCCCCCCCCCCCCNNNOOHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;d7;s7;;;;s8s10s11;s9s10s12;s6s8;d9;d10;s1;s2;s3;s4;s5;s7;s11;s11;s11;s12;s12;s12;s15;/rC:-4.1186,-.387,0;-3.2526,-.887,0;-4.1244,.613,0;-2.3835,-.3819,0;-3.2553,1.1181,0;-2.3805,.6232,0;;0,1.0051,0;.8674,-.4976,0;1.7348,1.0051,0;.8674,2.5126,0;2.6001,-.5012,0;.8674,1.5126,0;1.7348,0,0;-.8675,1.5026,0;.8674,-1.4976,0;2.6023,1.5026,0;-4.5509,-.6383,0;-3.2519,-1.387,0;-4.5585,.8611,0;-1.9505,-.6319,0;-3.2583,1.6181,0;-.4327,-.2506,0;.3674,2.5126,0;1.3674,2.5126,0;.8674,3.0126,0;2.3495,-.9339,0;2.8507,-.0685,0;3.0328,-.7518,0;-.8689,2.0026,0;
Duplicates	ChEBI192665
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192665.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192665.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192665.sdf