CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI187178_s0 (101620)

Formula C₉H₁₃NO₈

MW 263.2

InChIKey FLVJBXHFHKVHJN-XIMAAISONA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 31

Number_Heavy_Atoms 18

Number_Rings 2

Number_Bonds 32

Rotat_Bonds 7

Unbranched_Chain 1

Chiral_Centers 5

ONatoms 9

HB_Donor 6

HB_Acceptor 7

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 9

Lipinski_Violations 1

XLogP3 0

XLogP -2.94

logP -3.54

PSA 156.55

MR 55.6457

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -334.74856

PM7_Total_Energy_ev -3830.01004

PM7_Electronic_Energy_ev -24492.5554

PM7_Dipole_Debye 4.00173

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.363

PM7_LUMO_Energy_ev 0.052

PM7_COSMO_Area_square_ang 241.12

PM7_COSMO_Volue_cubic_ang 271.29

PM7_Electron_Affinity_ev -0.052

PM7_Ionization_Energy_ev 10.363

PM7_Energy_Gap_ev 10.415

PM7_Global_Hardness_ev 5.2075

PM7_Global_Softness_ev 0.19203072491598655

PM7_Chemical_Potential_ev -5.1555

PM7_Electronigativity_ev 5.1555

PM7_Back_Donation_Energy_ev -1.301875

PM7_Electrophilicity_ev 2.5520096255400864

OPENEYE_Name (2~{S},4~{S})-4-hydroxy-5-oxo-4-[(2~{R},3~{S},4~{R})-2,3,4-trihydroxytetrahydrofuran-2-yl]pyrrolidine-2-carboxylic acid

SMILES C1(=O)C(CC(N1)C(=O)O)(C2(C(C(CO2)O)O)O)O

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

InChI 1/C9H13NO8/c11-4-2-18-9(17,5(4)12)8(16)1-3(6(13)14)10-7(8)15/h3-5,11-12,16-17H,1-2H2,(H,10,15)(H,13,14)/f/h10,13H

InChI_3D 1S/C9H13NO8/c11-4-2-18-9(17,5(4)12)8(16)1-3(6(13)14)10-7(8)15/h3-5,11-12,16-17H,1-2H2,(H,10,15)(H,13,14)/t3-,4+,5-,8+,9+/m0/s1

AuxInfo 1/1/N:3,4,5,6,7,2,1,8,9,10,15,16,12,14,11,17,18,13/E:(13,14)/F:3,4,5,6,7,2,1,8,9,10,15,16,14,12,11,17,18,13/rA:31cCCCCCCCCCNOOOOOOOOHHHHHHHHHHHHH/rB:;;;s2s3;s4;s6;s1s3;s7s8;s1s5;d1;d2;s4s9;s2;s6;s7;s8;s9;s3;s3;s4;s4;s5;s6;s7;s10;s14;s15;s16;s17;s18;/rC:-1.308,.9518,0;.8127,1.8173,0;;.6584,-2.4023,0;.3118,.9518,0;-.0102,-3.1458,0;-.9243,-2.7367,0;-1.0015,0,0;-.8201,-1.7406,0;-.5007,1.5426,0;-2.2592,1.2604,0;1.8127,1.8162,0;.1629,-1.5332,0;.3136,2.6838,0;-.8868,-4.6604,0;-2.636,-2.3723,0;-1.98,-.2062,0;-1.8201,-1.7404,0;.4889,-.1047,0;-.0527,-.4972,0;.9925,-2.7743,0;1.0639,-2.1097,0;.7682,.7476,0;.3943,-3.4398,0;-1.0794,-3.2121,0;-.5015,2.0426,0;.5641,3.1166,0;-.6373,-5.0937,0;-2.9706,-2.7438,0;-2.3139,.166,0;-2.07,-1.3073,0;

Duplicates ChEBI187178_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187178_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187178_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187178_s0.sdf

Formula	C₉H₁₃NO₈
MW	263.2
InChIKey	FLVJBXHFHKVHJN-XIMAAISONA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	31
Number_Heavy_Atoms	18
Number_Rings	2
Number_Bonds	32
Rotat_Bonds	7
Unbranched_Chain	1
Chiral_Centers	5
ONatoms	9
HB_Donor	6
HB_Acceptor	7
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	9
Lipinski_Violations	1
XLogP3	0
XLogP	-2.94
logP	-3.54
PSA	156.55
MR	55.6457
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-334.74856
PM7_Total_Energy_ev	-3830.01004
PM7_Electronic_Energy_ev	-24492.5554
PM7_Dipole_Debye	4.00173
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.363
PM7_LUMO_Energy_ev	0.052
PM7_COSMO_Area_square_ang	241.12
PM7_COSMO_Volue_cubic_ang	271.29
PM7_Electron_Affinity_ev	-0.052
PM7_Ionization_Energy_ev	10.363
PM7_Energy_Gap_ev	10.415
PM7_Global_Hardness_ev	5.2075
PM7_Global_Softness_ev	0.19203072491598655
PM7_Chemical_Potential_ev	-5.1555
PM7_Electronigativity_ev	5.1555
PM7_Back_Donation_Energy_ev	-1.301875
PM7_Electrophilicity_ev	2.5520096255400864
OPENEYE_Name	(2~{S},4~{S})-4-hydroxy-5-oxo-4-[(2~{R},3~{S},4~{R})-2,3,4-trihydroxytetrahydrofuran-2-yl]pyrrolidine-2-carboxylic acid
SMILES	C1(=O)C(CC(N1)C(=O)O)(C2(C(C(CO2)O)O)O)O
Canonical_SMILES	O[C@@H]1CO[C@@]([C@H]1O)(O)[C@@]1(O)C[C@H](NC1=O)C(=O)O
InChI	1/C9H13NO8/c11-4-2-18-9(17,5(4)12)8(16)1-3(6(13)14)10-7(8)15/h3-5,11-12,16-17H,1-2H2,(H,10,15)(H,13,14)/f/h10,13H
InChI_3D	1S/C9H13NO8/c11-4-2-18-9(17,5(4)12)8(16)1-3(6(13)14)10-7(8)15/h3-5,11-12,16-17H,1-2H2,(H,10,15)(H,13,14)/t3-,4+,5-,8+,9+/m0/s1
AuxInfo	1/1/N:3,4,5,6,7,2,1,8,9,10,15,16,12,14,11,17,18,13/E:(13,14)/F:3,4,5,6,7,2,1,8,9,10,15,16,14,12,11,17,18,13/rA:31cCCCCCCCCCNOOOOOOOOHHHHHHHHHHHHH/rB:;;;s2s3;s4;s6;s1s3;s7s8;s1s5;d1;d2;s4s9;s2;s6;s7;s8;s9;s3;s3;s4;s4;s5;s6;s7;s10;s14;s15;s16;s17;s18;/rC:-1.308,.9518,0;.8127,1.8173,0;;.6584,-2.4023,0;.3118,.9518,0;-.0102,-3.1458,0;-.9243,-2.7367,0;-1.0015,0,0;-.8201,-1.7406,0;-.5007,1.5426,0;-2.2592,1.2604,0;1.8127,1.8162,0;.1629,-1.5332,0;.3136,2.6838,0;-.8868,-4.6604,0;-2.636,-2.3723,0;-1.98,-.2062,0;-1.8201,-1.7404,0;.4889,-.1047,0;-.0527,-.4972,0;.9925,-2.7743,0;1.0639,-2.1097,0;.7682,.7476,0;.3943,-3.4398,0;-1.0794,-3.2121,0;-.5015,2.0426,0;.5641,3.1166,0;-.6373,-5.0937,0;-2.9706,-2.7438,0;-2.3139,.166,0;-2.07,-1.3073,0;
Duplicates	ChEBI187178_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187178_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187178_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187178_s0.sdf