CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI183457 (98268)

Formula C₁₁H₁₁N₃O₂

MW 217.23

InChIKey RBMMXLOBIFBZFC-NDKGDYFDNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 27

Number_Heavy_Atoms 16

Number_Rings 2

Number_Bonds 28

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 0.6

logP 0.9976

PSA 80.88

MR 62.0301

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -45.88597

PM7_Total_Energy_ev -2649.22434

PM7_Electronic_Energy_ev -16365.75518

PM7_Dipole_Debye 7.2344

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.331

PM7_LUMO_Energy_ev -0.577

PM7_COSMO_Area_square_ang 227.97

PM7_COSMO_Volue_cubic_ang 249.86

PM7_Electron_Affinity_ev 0.577

PM7_Ionization_Energy_ev 9.331

PM7_Energy_Gap_ev 8.754

PM7_Global_Hardness_ev 4.377

PM7_Global_Softness_ev 0.2284669865204478

PM7_Chemical_Potential_ev -4.954

PM7_Electronigativity_ev 4.954

PM7_Back_Donation_Energy_ev -1.09425

PM7_Electrophilicity_ev 2.803531642677633

OPENEYE_Name 6-amino-1-(o-tolyl)pyrimidine-2,4-dione

SMILES c1ccc(c(c1)C)n2c(cc(=O)[nH]c2=O)N

Canonical_SMILES Cc1ccccc1n1c(N)cc(=O)[nH]c1=O

InChI 1/C11H11N3O2/c1-7-4-2-3-5-8(7)14-9(12)6-10(15)13-11(14)16/h2-6H,12H2,1H3,(H,13,15,16)/f/h13H

InChI_3D 1S/C11H11N3O2/c1-7-4-2-3-5-8(7)14-9(12)6-10(15)13-11(14)16/h2-6H,12H2,1H3,(H,13,15,16)

AuxInfo 1/1/N:11,1,2,3,4,7,5,6,8,9,10,14,12,13,15,16/F:m/rA:27nCCCCCCCCCCCNNNOOHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;d7;s7;;s5;s9s10;s6s8s10;s8;d9;d10;s1;s2;s3;s4;s7;s11;s11;s11;s12;s14;s14;/rC:.8674,5.273,0;-.0001,4.7755,0;1.7349,4.7755,0;-.0001,3.7703,0;1.7349,3.7703,0;.8674,3.2626,0;;0,1.0051,0;.8674,-.4976,0;1.7348,1.0051,0;2.6024,3.2729,0;1.7348,0,0;.8674,1.5126,0;-.8675,1.5026,0;.8674,-1.4976,0;2.6023,1.5026,0;.8674,5.773,0;-.4327,5.0261,0;2.1676,5.0261,0;-.4338,3.5216,0;-.4327,-.2506,0;2.3537,2.8391,0;2.8511,3.7066,0;3.0361,3.0241,0;2.1675,-.2506,0;-.8689,2.0026,0;-1.2998,1.2513,0;

Duplicates ChEBI183457

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183457.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183457.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183457.sdf

Formula	C₁₁H₁₁N₃O₂
MW	217.23
InChIKey	RBMMXLOBIFBZFC-NDKGDYFDNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	27
Number_Heavy_Atoms	16
Number_Rings	2
Number_Bonds	28
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	0.6
logP	0.9976
PSA	80.88
MR	62.0301
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-45.88597
PM7_Total_Energy_ev	-2649.22434
PM7_Electronic_Energy_ev	-16365.75518
PM7_Dipole_Debye	7.2344
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.331
PM7_LUMO_Energy_ev	-0.577
PM7_COSMO_Area_square_ang	227.97
PM7_COSMO_Volue_cubic_ang	249.86
PM7_Electron_Affinity_ev	0.577
PM7_Ionization_Energy_ev	9.331
PM7_Energy_Gap_ev	8.754
PM7_Global_Hardness_ev	4.377
PM7_Global_Softness_ev	0.2284669865204478
PM7_Chemical_Potential_ev	-4.954
PM7_Electronigativity_ev	4.954
PM7_Back_Donation_Energy_ev	-1.09425
PM7_Electrophilicity_ev	2.803531642677633
OPENEYE_Name	6-amino-1-(o-tolyl)pyrimidine-2,4-dione
SMILES	c1ccc(c(c1)C)n2c(cc(=O)[nH]c2=O)N
Canonical_SMILES	Cc1ccccc1n1c(N)cc(=O)[nH]c1=O
InChI	1/C11H11N3O2/c1-7-4-2-3-5-8(7)14-9(12)6-10(15)13-11(14)16/h2-6H,12H2,1H3,(H,13,15,16)/f/h13H
InChI_3D	1S/C11H11N3O2/c1-7-4-2-3-5-8(7)14-9(12)6-10(15)13-11(14)16/h2-6H,12H2,1H3,(H,13,15,16)
AuxInfo	1/1/N:11,1,2,3,4,7,5,6,8,9,10,14,12,13,15,16/F:m/rA:27nCCCCCCCCCCCNNNOOHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;d7;s7;;s5;s9s10;s6s8s10;s8;d9;d10;s1;s2;s3;s4;s7;s11;s11;s11;s12;s14;s14;/rC:.8674,5.273,0;-.0001,4.7755,0;1.7349,4.7755,0;-.0001,3.7703,0;1.7349,3.7703,0;.8674,3.2626,0;;0,1.0051,0;.8674,-.4976,0;1.7348,1.0051,0;2.6024,3.2729,0;1.7348,0,0;.8674,1.5126,0;-.8675,1.5026,0;.8674,-1.4976,0;2.6023,1.5026,0;.8674,5.773,0;-.4327,5.0261,0;2.1676,5.0261,0;-.4338,3.5216,0;-.4327,-.2506,0;2.3537,2.8391,0;2.8511,3.7066,0;3.0361,3.0241,0;2.1675,-.2506,0;-.8689,2.0026,0;-1.2998,1.2513,0;
Duplicates	ChEBI183457
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183457.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183457.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183457.sdf