CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI27468_s0 (7620)

Formula C₅H₈N₂O₂

MW 128.13

InChIKey NBAKTGXDIBVZOO-ZDKSUBDRNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 17

Number_Heavy_Atoms 9

Number_Rings 1

Number_Bonds 17

Rotat_Bonds 0

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 4

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP -0.81

logP 0.1195

PSA 58.2

MR 38.2574

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -90.31261

PM7_Total_Energy_ev -1686.17824

PM7_Electronic_Energy_ev -7708.19026

PM7_Dipole_Debye 4.64428

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.311

PM7_LUMO_Energy_ev 0.123

PM7_COSMO_Area_square_ang 151.68

PM7_COSMO_Volue_cubic_ang 146.76

PM7_Electron_Affinity_ev -0.123

PM7_Ionization_Energy_ev 10.311

PM7_Energy_Gap_ev 10.434

PM7_Global_Hardness_ev 5.217

PM7_Global_Softness_ev 0.19168104274487252

PM7_Chemical_Potential_ev -5.094

PM7_Electronigativity_ev 5.094

PM7_Back_Donation_Energy_ev -1.30425

PM7_Electrophilicity_ev 2.4869499712478436

OPENEYE_Name (5~{R})-5-methylhexahydropyrimidine-2,4-dione

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

Canonical_SMILES C[C@@H]1CNC(=O)NC1=O

InChI 1/C5H8N2O2/c1-3-2-6-5(9)7-4(3)8/h3H,2H2,1H3,(H2,6,7,8,9)/f/h6-7H

InChI_3D 1S/C5H8N2O2/c1-3-2-6-5(9)7-4(3)8/h3H,2H2,1H3,(H2,6,7,8,9)/t3-/m1/s1

AuxInfo 1/1/N:5,3,4,1,2,7,6,8,9/F:m/rA:17cCCCCCNNOOHHHHHHHH/rB:;;s1s3;s4;s1s2;s2s3;d1;d2;s3;s3;s4;s5;s5;s5;s6;s7;/rC:0,1.0051,0;1.7348,1.0051,0;.8674,-.4976,0;;-.3403,-.9403,0;.8674,1.5126,0;1.7348,0,0;-.8675,1.5026,0;2.6023,1.5026,0;1.1884,-.8809,0;.5464,-.8809,0;-.4925,.0864,0;.1299,-1.1105,0;-.5104,-1.4105,0;-.8104,-.7702,0;.8674,2.0126,0;2.1675,-.2506,0;

Duplicates ChEBI27468_s0;ChEBI176874

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027250-0000027499/ChEBI27468_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027250-0000027499/ChEBI27468_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027250-0000027499/ChEBI27468_s0.sdf

Formula	C₅H₈N₂O₂
MW	128.13
InChIKey	NBAKTGXDIBVZOO-ZDKSUBDRNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	17
Number_Heavy_Atoms	9
Number_Rings	1
Number_Bonds	17
Rotat_Bonds	0
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	4
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	-0.81
logP	0.1195
PSA	58.2
MR	38.2574
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-90.31261
PM7_Total_Energy_ev	-1686.17824
PM7_Electronic_Energy_ev	-7708.19026
PM7_Dipole_Debye	4.64428
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.311
PM7_LUMO_Energy_ev	0.123
PM7_COSMO_Area_square_ang	151.68
PM7_COSMO_Volue_cubic_ang	146.76
PM7_Electron_Affinity_ev	-0.123
PM7_Ionization_Energy_ev	10.311
PM7_Energy_Gap_ev	10.434
PM7_Global_Hardness_ev	5.217
PM7_Global_Softness_ev	0.19168104274487252
PM7_Chemical_Potential_ev	-5.094
PM7_Electronigativity_ev	5.094
PM7_Back_Donation_Energy_ev	-1.30425
PM7_Electrophilicity_ev	2.4869499712478436
OPENEYE_Name	(5~{R})-5-methylhexahydropyrimidine-2,4-dione
SMILES	C1(=O)C(CNC(=O)N1)C
Canonical_SMILES	C[C@@H]1CNC(=O)NC1=O
InChI	1/C5H8N2O2/c1-3-2-6-5(9)7-4(3)8/h3H,2H2,1H3,(H2,6,7,8,9)/f/h6-7H
InChI_3D	1S/C5H8N2O2/c1-3-2-6-5(9)7-4(3)8/h3H,2H2,1H3,(H2,6,7,8,9)/t3-/m1/s1
AuxInfo	1/1/N:5,3,4,1,2,7,6,8,9/F:m/rA:17cCCCCCNNOOHHHHHHHH/rB:;;s1s3;s4;s1s2;s2s3;d1;d2;s3;s3;s4;s5;s5;s5;s6;s7;/rC:0,1.0051,0;1.7348,1.0051,0;.8674,-.4976,0;;-.3403,-.9403,0;.8674,1.5126,0;1.7348,0,0;-.8675,1.5026,0;2.6023,1.5026,0;1.1884,-.8809,0;.5464,-.8809,0;-.4925,.0864,0;.1299,-1.1105,0;-.5104,-1.4105,0;-.8104,-.7702,0;.8674,2.0126,0;2.1675,-.2506,0;
Duplicates	ChEBI27468_s0;ChEBI176874
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027250-0000027499/ChEBI27468_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027250-0000027499/ChEBI27468_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027250-0000027499/ChEBI27468_s0.sdf