CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI30864 (8982)

Formula C₅H₅N₂O₄

MW 157.11

InChIKey UFIVEPVSAGBUSI-RQCOINMFNA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 17

Number_Heavy_Atoms 11

Number_Rings 1

Number_Bonds 17

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 6

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP -1.55

logP -0.6733

PSA 95.5

MR 40.0292

ABS 0.56

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -211.98973

PM7_Total_Energy_ev -2238.49036

PM7_Electronic_Energy_ev -10256.4432

PM7_Dipole_Debye 7.66252

PM7_Point_Group C1

PM7_HOMO_Energy_ev -5.151

PM7_LUMO_Energy_ev 3.552

PM7_COSMO_Area_square_ang 162.07

PM7_COSMO_Volue_cubic_ang 161.71

PM7_Electron_Affinity_ev -3.552

PM7_Ionization_Energy_ev 5.151

PM7_Energy_Gap_ev 8.703

PM7_Global_Hardness_ev 4.3515

PM7_Global_Softness_ev 0.2298058140870964

PM7_Chemical_Potential_ev -0.7995

PM7_Electronigativity_ev 0.7995

PM7_Back_Donation_Energy_ev -1.087875

PM7_Electrophilicity_ev 0.07344596690796278

OPENEYE_Name (4~{S})-2,6-dioxohexahydropyrimidine-4-carboxylate

SMILES C1(=O)CC(NC(=O)N1)C(=O)[O-]

Canonical_SMILES O=C1NC(=O)N[C@@H](C1)C(=O)O

InChI 1/C5H6N2O4/c8-3-1-2(4(9)10)6-5(11)7-3/h2H,1H2,(H,9,10)(H2,6,7,8,11)/p-1/fC5H5N2O4/h6-7H/q-1

InChI_3D 1S/C5H6N2O4/c8-3-1-2(4(9)10)6-5(11)7-3/h2H,1H2,(H,9,10)(H2,6,7,8,11)/t2-/m0/s1

AuxInfo 1/1/N:4,5,1,3,2,7,6,9,8,11,10/E:(9,10)/F:m/E:m/rA:16cCCCCCNNO-OOOHHHHH/rB:;;s1;s3s4;s1s2;s2s5;s3;d1;d2;d3;s4;s4;s5;s6;s7;/rC:0,1.0051,0;1.7348,1.0051,0;1.991,-1.8392,0;;.8674,-.4976,0;.8674,1.5126,0;1.7348,0,0;2.976,-1.6665,0;-.8675,1.5026,0;2.6023,1.5026,0;1.6482,-2.7786,0;-.1701,-.4702,0;-.4925,.0864,0;.5464,-.8809,0;.8674,2.0126,0;2.1675,-.2506,0;

Duplicates ChEBI30864

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000030750-0000030999/ChEBI30864.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000030750-0000030999/ChEBI30864.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000030750-0000030999/ChEBI30864.sdf

Formula	C₅H₅N₂O₄
MW	157.11
InChIKey	UFIVEPVSAGBUSI-RQCOINMFNA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	17
Number_Heavy_Atoms	11
Number_Rings	1
Number_Bonds	17
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	6
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	-1.55
logP	-0.6733
PSA	95.5
MR	40.0292
ABS	0.56
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-211.98973
PM7_Total_Energy_ev	-2238.49036
PM7_Electronic_Energy_ev	-10256.4432
PM7_Dipole_Debye	7.66252
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-5.151
PM7_LUMO_Energy_ev	3.552
PM7_COSMO_Area_square_ang	162.07
PM7_COSMO_Volue_cubic_ang	161.71
PM7_Electron_Affinity_ev	-3.552
PM7_Ionization_Energy_ev	5.151
PM7_Energy_Gap_ev	8.703
PM7_Global_Hardness_ev	4.3515
PM7_Global_Softness_ev	0.2298058140870964
PM7_Chemical_Potential_ev	-0.7995
PM7_Electronigativity_ev	0.7995
PM7_Back_Donation_Energy_ev	-1.087875
PM7_Electrophilicity_ev	0.07344596690796278
OPENEYE_Name	(4~{S})-2,6-dioxohexahydropyrimidine-4-carboxylate
SMILES	C1(=O)CC(NC(=O)N1)C(=O)[O-]
Canonical_SMILES	O=C1NC(=O)N[C@@H](C1)C(=O)O
InChI	1/C5H6N2O4/c8-3-1-2(4(9)10)6-5(11)7-3/h2H,1H2,(H,9,10)(H2,6,7,8,11)/p-1/fC5H5N2O4/h6-7H/q-1
InChI_3D	1S/C5H6N2O4/c8-3-1-2(4(9)10)6-5(11)7-3/h2H,1H2,(H,9,10)(H2,6,7,8,11)/t2-/m0/s1
AuxInfo	1/1/N:4,5,1,3,2,7,6,9,8,11,10/E:(9,10)/F:m/E:m/rA:16cCCCCCNNO-OOOHHHHH/rB:;;s1;s3s4;s1s2;s2s5;s3;d1;d2;d3;s4;s4;s5;s6;s7;/rC:0,1.0051,0;1.7348,1.0051,0;1.991,-1.8392,0;;.8674,-.4976,0;.8674,1.5126,0;1.7348,0,0;2.976,-1.6665,0;-.8675,1.5026,0;2.6023,1.5026,0;1.6482,-2.7786,0;-.1701,-.4702,0;-.4925,.0864,0;.5464,-.8809,0;.8674,2.0126,0;2.1675,-.2506,0;
Duplicates	ChEBI30864
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000030750-0000030999/ChEBI30864.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000030750-0000030999/ChEBI30864.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000030750-0000030999/ChEBI30864.sdf