CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI28492 (8247)

Formula C₅H₆N₂O₃

MW 142.11

InChIKey GOMAEJQBTWAPAN-ZDKSUBDRNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 16

Number_Heavy_Atoms 10

Number_Rings 1

Number_Bonds 16

Rotat_Bonds 0

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -0.98

logP -0.3539

PSA 75.27

MR 38.4574

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -127.99456

PM7_Total_Energy_ev -1954.66089

PM7_Electronic_Energy_ev -8814.10527

PM7_Dipole_Debye 1.08157

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -11.183

PM7_LUMO_Energy_ev -0.792

PM7_COSMO_Area_square_ang 155.55

PM7_COSMO_Volue_cubic_ang 151.4

PM7_Electron_Affinity_ev 0.792

PM7_Ionization_Energy_ev 11.183

PM7_Energy_Gap_ev 10.391

PM7_Global_Hardness_ev 5.1955

PM7_Global_Softness_ev 0.192474256568184

PM7_Chemical_Potential_ev -5.9875

PM7_Electronigativity_ev 5.9875

PM7_Back_Donation_Energy_ev -1.298875

PM7_Electrophilicity_ev 3.4501160860359925

OPENEYE_Name 5-methylhexahydropyrimidine-2,4,6-trione

SMILES C1(=O)C(C(=O)NC(=O)N1)C

Canonical_SMILES CC1C(=O)NC(=O)NC1=O

InChI 1/C5H6N2O3/c1-2-3(8)6-5(10)7-4(2)9/h2H,1H3,(H2,6,7,8,9,10)/f/h6-7H

InChI_3D 1S/C5H6N2O3/c1-2-3(8)6-5(10)7-4(2)9/h2H,1H3,(H2,6,7,8,9,10)

AuxInfo 1/1/N:5,4,1,2,3,6,7,8,9,10/E:(3,4)(6,7)(8,9)/F:m/E:m/rA:16nCCCCCNNOOOHHHHHH/rB:;;s1s2;s4;s1s3;s2s3;d1;d2;d3;s4;s5;s5;s5;s6;s7;/rC:0,1.0051,0;.8674,-.4976,0;1.7348,1.0051,0;;-.3403,-.9403,0;.8674,1.5126,0;1.7348,0,0;-.8675,1.5026,0;.8674,-1.4976,0;2.6023,1.5026,0;-.4925,.0864,0;.1299,-1.1105,0;-.5104,-1.4105,0;-.8104,-.7702,0;.8674,2.0126,0;2.1675,-.2506,0;

Duplicates ChEBI28492

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028250-0000028499/ChEBI28492.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028250-0000028499/ChEBI28492.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028250-0000028499/ChEBI28492.sdf

Formula	C₅H₆N₂O₃
MW	142.11
InChIKey	GOMAEJQBTWAPAN-ZDKSUBDRNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	16
Number_Heavy_Atoms	10
Number_Rings	1
Number_Bonds	16
Rotat_Bonds	0
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-0.98
logP	-0.3539
PSA	75.27
MR	38.4574
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-127.99456
PM7_Total_Energy_ev	-1954.66089
PM7_Electronic_Energy_ev	-8814.10527
PM7_Dipole_Debye	1.08157
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-11.183
PM7_LUMO_Energy_ev	-0.792
PM7_COSMO_Area_square_ang	155.55
PM7_COSMO_Volue_cubic_ang	151.4
PM7_Electron_Affinity_ev	0.792
PM7_Ionization_Energy_ev	11.183
PM7_Energy_Gap_ev	10.391
PM7_Global_Hardness_ev	5.1955
PM7_Global_Softness_ev	0.192474256568184
PM7_Chemical_Potential_ev	-5.9875
PM7_Electronigativity_ev	5.9875
PM7_Back_Donation_Energy_ev	-1.298875
PM7_Electrophilicity_ev	3.4501160860359925
OPENEYE_Name	5-methylhexahydropyrimidine-2,4,6-trione
SMILES	C1(=O)C(C(=O)NC(=O)N1)C
Canonical_SMILES	CC1C(=O)NC(=O)NC1=O
InChI	1/C5H6N2O3/c1-2-3(8)6-5(10)7-4(2)9/h2H,1H3,(H2,6,7,8,9,10)/f/h6-7H
InChI_3D	1S/C5H6N2O3/c1-2-3(8)6-5(10)7-4(2)9/h2H,1H3,(H2,6,7,8,9,10)
AuxInfo	1/1/N:5,4,1,2,3,6,7,8,9,10/E:(3,4)(6,7)(8,9)/F:m/E:m/rA:16nCCCCCNNOOOHHHHHH/rB:;;s1s2;s4;s1s3;s2s3;d1;d2;d3;s4;s5;s5;s5;s6;s7;/rC:0,1.0051,0;.8674,-.4976,0;1.7348,1.0051,0;;-.3403,-.9403,0;.8674,1.5126,0;1.7348,0,0;-.8675,1.5026,0;.8674,-1.4976,0;2.6023,1.5026,0;-.4925,.0864,0;.1299,-1.1105,0;-.5104,-1.4105,0;-.8104,-.7702,0;.8674,2.0126,0;2.1675,-.2506,0;
Duplicates	ChEBI28492
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028250-0000028499/ChEBI28492.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028250-0000028499/ChEBI28492.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028250-0000028499/ChEBI28492.sdf