CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI49432_p0 (14242)

Formula C₆H₁₀N₂O₃

MW 158.16

InChIKey KIIBBJKLKFTNQO-BVBTXPNWNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 21

Number_Heavy_Atoms 11

Number_Rings 1

Number_Bonds 21

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 -4.34

logP -1.4135

PSA 81.92

MR 45.5033

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -117.63162

PM7_Total_Energy_ev -2130.54754

PM7_Electronic_Energy_ev -10751.26144

PM7_Dipole_Debye 4.01918

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.35

PM7_LUMO_Energy_ev 0.684

PM7_COSMO_Area_square_ang 179.57

PM7_COSMO_Volue_cubic_ang 179.91

PM7_Electron_Affinity_ev -0.684

PM7_Ionization_Energy_ev 9.35

PM7_Energy_Gap_ev 10.034

PM7_Global_Hardness_ev 5.017

PM7_Global_Softness_ev 0.19932230416583616

PM7_Chemical_Potential_ev -4.333

PM7_Electronigativity_ev 4.333

PM7_Back_Donation_Energy_ev -1.25425

PM7_Electrophilicity_ev 1.8711270679689058

OPENEYE_Name (4~{S},5~{S})-5-hydroxy-2-methyl-1,4,5,6-tetrahydropyrimidine-4-carboxylic acid

SMILES C1(=NC(C(CN1)O)C(=O)O)C

Canonical_SMILES O[C@H]1CNC(=N[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/h7,10H

InChI_3D 1S/C6H10N2O3/c1-3-7-2-4(9)5(8-3)6(10)11/h4-5,9H,2H2,1H3,(H,7,8)(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:6,3,1,5,4,2,8,7,11,10,9/rA:21cCCCCCCNNOOOHHHHHHHHHH/rB:;;s2;s3s4;s1;d1s4;s1s3;d2;s2;s5;s3;s3;s4;s5;s6;s6;s6;s8;s10;s11;/rC:1.7348,1.0051,0;1.5095,-1.2642,0;0,1.0051,0;.8674,-.4976,0;;3.2529,1.8757,0;1.7348,0,0;.8674,1.5126,0;1.1666,-2.2036,0;2.4944,-1.0915,0;-.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;2.8155,-1.4748,0;-1.0877,-1.7333,0;

Duplicates ChEBI49432_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000049250-0000049499/ChEBI49432_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000049250-0000049499/ChEBI49432_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000049250-0000049499/ChEBI49432_p0.sdf

Formula	C₆H₁₀N₂O₃
MW	158.16
InChIKey	KIIBBJKLKFTNQO-BVBTXPNWNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	21
Number_Heavy_Atoms	11
Number_Rings	1
Number_Bonds	21
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	-4.34
logP	-1.4135
PSA	81.92
MR	45.5033
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-117.63162
PM7_Total_Energy_ev	-2130.54754
PM7_Electronic_Energy_ev	-10751.26144
PM7_Dipole_Debye	4.01918
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.35
PM7_LUMO_Energy_ev	0.684
PM7_COSMO_Area_square_ang	179.57
PM7_COSMO_Volue_cubic_ang	179.91
PM7_Electron_Affinity_ev	-0.684
PM7_Ionization_Energy_ev	9.35
PM7_Energy_Gap_ev	10.034
PM7_Global_Hardness_ev	5.017
PM7_Global_Softness_ev	0.19932230416583616
PM7_Chemical_Potential_ev	-4.333
PM7_Electronigativity_ev	4.333
PM7_Back_Donation_Energy_ev	-1.25425
PM7_Electrophilicity_ev	1.8711270679689058
OPENEYE_Name	(4~{S},5~{S})-5-hydroxy-2-methyl-1,4,5,6-tetrahydropyrimidine-4-carboxylic acid
SMILES	C1(=NC(C(CN1)O)C(=O)O)C
Canonical_SMILES	O[C@H]1CNC(=N[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/h7,10H
InChI_3D	1S/C6H10N2O3/c1-3-7-2-4(9)5(8-3)6(10)11/h4-5,9H,2H2,1H3,(H,7,8)(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:6,3,1,5,4,2,8,7,11,10,9/rA:21cCCCCCCNNOOOHHHHHHHHHH/rB:;;s2;s3s4;s1;d1s4;s1s3;d2;s2;s5;s3;s3;s4;s5;s6;s6;s6;s8;s10;s11;/rC:1.7348,1.0051,0;1.5095,-1.2642,0;0,1.0051,0;.8674,-.4976,0;;3.2529,1.8757,0;1.7348,0,0;.8674,1.5126,0;1.1666,-2.2036,0;2.4944,-1.0915,0;-.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;2.8155,-1.4748,0;-1.0877,-1.7333,0;
Duplicates	ChEBI49432_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000049250-0000049499/ChEBI49432_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000049250-0000049499/ChEBI49432_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000049250-0000049499/ChEBI49432_p0.sdf