CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI49432_p7 (14243)

Formula C₆H₁₀N₂O₃

MW 158.16

InChIKey KIIBBJKLKFTNQO-ZKXRSSAFNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 22

Number_Heavy_Atoms 11

Number_Rings 1

Number_Bonds 22

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 5

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -3.97

logP -1.1993

PSA 93.41

MR 46.466

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -99.8228

PM7_Total_Energy_ev -2129.72962

PM7_Electronic_Energy_ev -10866.42394

PM7_Dipole_Debye 14.20484

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.132

PM7_LUMO_Energy_ev -1.01

PM7_COSMO_Area_square_ang 176.87

PM7_COSMO_Volue_cubic_ang 177.37

PM7_Electron_Affinity_ev 1.01

PM7_Ionization_Energy_ev 9.132

PM7_Energy_Gap_ev 8.122

PM7_Global_Hardness_ev 4.061

PM7_Global_Softness_ev 0.2462447672986949

PM7_Chemical_Potential_ev -5.071

PM7_Electronigativity_ev 5.071

PM7_Back_Donation_Energy_ev -1.01525

PM7_Electrophilicity_ev 3.1660971435606995

OPENEYE_Name (4~{S},5~{S})-5-hydroxy-2-methyl-1,4,5,6-tetrahydropyrimidin-3-ium-4-carboxylate

SMILES C1(=[NH+]C(C(CN1)O)C(=O)[O-])C

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

InChI 1/C6H10N2O3/c1-3-7-2-4(9)5(8-3)6(10)11/h4-5,9H,2H2,1H3,(H,7,8)(H,10,11)/f/h7-8H

InChI_3D 1S/C6H11N2O3/c1-3-7-2-4(9)5(8-3)6(10)11/h4-5,7-9H,2H2,1H3,(H,10,11)/t4-,5-/m0/s1

AuxInfo 1/1/N:6,3,1,5,4,2,8,7,11,9,10/E:(10,11)/F:m/E:m/rA:21cCCCCCCN+NOO-OHHHHHHHHHH/rB:;;s2;s3s4;s1;d1s4;s1s3;d2;s2;s5;s3;s3;s4;s5;s6;s6;s6;s8;s11;s7;/rC:1.7348,1.0051,0;1.991,-1.8392,0;0,1.0051,0;.8674,-.4976,0;;3.2529,1.8757,0;1.7348,0,0;.8674,1.5126,0;1.6482,-2.7786,0;2.976,-1.6665,0;-.5955,-1.6456,0;-.4922,.9173,0;-.1728,1.4743,0;.5464,-.8809,0;-.4925,.0864,0;3.0041,2.3095,0;3.5016,1.442,0;3.6866,2.1245,0;.8674,2.0126,0;-1.0877,-1.7333,0;2.1675,-.2506,0;

Duplicates ChEBI49432_p7;ChEBI63524_p7;ChEBI85413

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000049250-0000049499/ChEBI49432_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000049250-0000049499/ChEBI49432_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000049250-0000049499/ChEBI49432_p7.sdf

Formula	C₆H₁₀N₂O₃
MW	158.16
InChIKey	KIIBBJKLKFTNQO-ZKXRSSAFNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	22
Number_Heavy_Atoms	11
Number_Rings	1
Number_Bonds	22
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	5
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-3.97
logP	-1.1993
PSA	93.41
MR	46.466
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-99.8228
PM7_Total_Energy_ev	-2129.72962
PM7_Electronic_Energy_ev	-10866.42394
PM7_Dipole_Debye	14.20484
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.132
PM7_LUMO_Energy_ev	-1.01
PM7_COSMO_Area_square_ang	176.87
PM7_COSMO_Volue_cubic_ang	177.37
PM7_Electron_Affinity_ev	1.01
PM7_Ionization_Energy_ev	9.132
PM7_Energy_Gap_ev	8.122
PM7_Global_Hardness_ev	4.061
PM7_Global_Softness_ev	0.2462447672986949
PM7_Chemical_Potential_ev	-5.071
PM7_Electronigativity_ev	5.071
PM7_Back_Donation_Energy_ev	-1.01525
PM7_Electrophilicity_ev	3.1660971435606995
OPENEYE_Name	(4~{S},5~{S})-5-hydroxy-2-methyl-1,4,5,6-tetrahydropyrimidin-3-ium-4-carboxylate
SMILES	C1(=[NH+]C(C(CN1)O)C(=O)[O-])C
Canonical_SMILES	O[C@H]1CNC(=[NH][C@@H]1C(=O)O)C
InChI	1/C6H10N2O3/c1-3-7-2-4(9)5(8-3)6(10)11/h4-5,9H,2H2,1H3,(H,7,8)(H,10,11)/f/h7-8H
InChI_3D	1S/C6H11N2O3/c1-3-7-2-4(9)5(8-3)6(10)11/h4-5,7-9H,2H2,1H3,(H,10,11)/t4-,5-/m0/s1
AuxInfo	1/1/N:6,3,1,5,4,2,8,7,11,9,10/E:(10,11)/F:m/E:m/rA:21cCCCCCCN+NOO-OHHHHHHHHHH/rB:;;s2;s3s4;s1;d1s4;s1s3;d2;s2;s5;s3;s3;s4;s5;s6;s6;s6;s8;s11;s7;/rC:1.7348,1.0051,0;1.991,-1.8392,0;0,1.0051,0;.8674,-.4976,0;;3.2529,1.8757,0;1.7348,0,0;.8674,1.5126,0;1.6482,-2.7786,0;2.976,-1.6665,0;-.5955,-1.6456,0;-.4922,.9173,0;-.1728,1.4743,0;.5464,-.8809,0;-.4925,.0864,0;3.0041,2.3095,0;3.5016,1.442,0;3.6866,2.1245,0;.8674,2.0126,0;-1.0877,-1.7333,0;2.1675,-.2506,0;
Duplicates	ChEBI49432_p7;ChEBI63524_p7;ChEBI85413
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000049250-0000049499/ChEBI49432_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000049250-0000049499/ChEBI49432_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000049250-0000049499/ChEBI49432_p7.sdf