CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI5828 (2515)

Formula C₁₀H₁₅NO₇

MW 261.23

InChIKey MXURVUIFJOLZNZ-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 33

Number_Heavy_Atoms 18

Number_Rings 2

Number_Bonds 34

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 5

ONatoms 8

HB_Donor 4

HB_Acceptor 5

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP -1.34

logP -1.8383

PSA 125.41

MR 55.6142

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -233.7239

PM7_Total_Energy_ev -3681.93395

PM7_Electronic_Energy_ev -23600.44782

PM7_Dipole_Debye 4.08592

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.131

PM7_LUMO_Energy_ev -0.06

PM7_COSMO_Area_square_ang 260.17

PM7_COSMO_Volue_cubic_ang 284.99

PM7_Electron_Affinity_ev 0.06

PM7_Ionization_Energy_ev 10.131

PM7_Energy_Gap_ev 10.071

PM7_Global_Hardness_ev 5.0355

PM7_Global_Softness_ev 0.1985900109224506

PM7_Chemical_Potential_ev -5.0955

PM7_Electronigativity_ev 5.0955

PM7_Back_Donation_Energy_ev -1.258875

PM7_Electrophilicity_ev 2.5781074620196605

OPENEYE_Name (2~{R},3~{S},4~{S},5~{R},6~{R})-2-(hydroxymethyl)-6-(5-methylisoxazol-3-yl)oxy-tetrahydropyran-3,4,5-triol

SMILES c1c(onc1OC2C(C(C(C(O2)CO)O)O)O)C

Canonical_SMILES OC[C@H]1O[C@H](Oc2noc(c2)C)[C@@H]([C@H]([C@@H]1O)O)O

InChI 1/C10H15NO7/c1-4-2-6(11-18-4)17-10-9(15)8(14)7(13)5(3-12)16-10/h2,5,7-10,12-15H,3H2,1H3

InChI_3D 1S/C10H15NO7/c1-4-2-6(11-18-4)17-10-9(15)8(14)7(13)5(3-12)16-10/h2,5,7-10,12-15H,3H2,1H3/t5-,7-,8+,9-,10-/m1/s1

AuxInfo 1/0/N:9,1,10,2,7,3,5,4,6,8,11,17,15,14,16,13,18,12/rA:33cCCCCCCCCCCNOOOOOOOHHHHHHHHHHHHHHH/rB:d1;s1;;s4;s4;s5;s6;s2;s7;d3;s2s11;s7s8;s4;s5;s6;s10;s3s8;s1;s4;s5;s6;s7;s8;s9;s9;s9;s10;s10;s14;s15;s16;s17;/rC:;-.3065,.9518,0;1.0015,0,0;4.3142,-.8226,0;4.25,-1.8206,0;3.4852,-.2633,0;3.3478,-2.2637,0;2.583,-.7064,0;-1.2577,1.2604,0;2.1405,-3.5306,0;1.3133,.9518,0;.5008,1.5426,0;2.5097,-1.7089,0;5.0232,.7773,0;5.9896,-1.6296,0;2.4541,1.1507,0;1.4507,-4.2546,0;1.5883,-.8097,0;-.2944,-.4041,0;4.7998,-.9418,0;4.3896,-2.3007,0;3.8323,.0967,0;3.6436,-2.6669,0;2.4448,-.2259,0;-1.412,.7848,0;-1.1034,1.736,0;-1.7333,1.4147,0;2.5025,-3.8756,0;1.7786,-3.1857,0;5.5203,.8305,0;6.2854,-2.0327,0;2.6567,1.6078,0;1.5917,-4.7343,0;

Duplicates ChEBI5828

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005750-0000005999/ChEBI5828.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005750-0000005999/ChEBI5828.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005750-0000005999/ChEBI5828.sdf

Formula	C₁₀H₁₅NO₇
MW	261.23
InChIKey	MXURVUIFJOLZNZ-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	33
Number_Heavy_Atoms	18
Number_Rings	2
Number_Bonds	34
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	5
ONatoms	8
HB_Donor	4
HB_Acceptor	5
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	-1.34
logP	-1.8383
PSA	125.41
MR	55.6142
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-233.7239
PM7_Total_Energy_ev	-3681.93395
PM7_Electronic_Energy_ev	-23600.44782
PM7_Dipole_Debye	4.08592
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.131
PM7_LUMO_Energy_ev	-0.06
PM7_COSMO_Area_square_ang	260.17
PM7_COSMO_Volue_cubic_ang	284.99
PM7_Electron_Affinity_ev	0.06
PM7_Ionization_Energy_ev	10.131
PM7_Energy_Gap_ev	10.071
PM7_Global_Hardness_ev	5.0355
PM7_Global_Softness_ev	0.1985900109224506
PM7_Chemical_Potential_ev	-5.0955
PM7_Electronigativity_ev	5.0955
PM7_Back_Donation_Energy_ev	-1.258875
PM7_Electrophilicity_ev	2.5781074620196605
OPENEYE_Name	(2~{R},3~{S},4~{S},5~{R},6~{R})-2-(hydroxymethyl)-6-(5-methylisoxazol-3-yl)oxy-tetrahydropyran-3,4,5-triol
SMILES	c1c(onc1OC2C(C(C(C(O2)CO)O)O)O)C
Canonical_SMILES	OC[C@H]1O[C@H](Oc2noc(c2)C)[C@@H]([C@H]([C@@H]1O)O)O
InChI	1/C10H15NO7/c1-4-2-6(11-18-4)17-10-9(15)8(14)7(13)5(3-12)16-10/h2,5,7-10,12-15H,3H2,1H3
InChI_3D	1S/C10H15NO7/c1-4-2-6(11-18-4)17-10-9(15)8(14)7(13)5(3-12)16-10/h2,5,7-10,12-15H,3H2,1H3/t5-,7-,8+,9-,10-/m1/s1
AuxInfo	1/0/N:9,1,10,2,7,3,5,4,6,8,11,17,15,14,16,13,18,12/rA:33cCCCCCCCCCCNOOOOOOOHHHHHHHHHHHHHHH/rB:d1;s1;;s4;s4;s5;s6;s2;s7;d3;s2s11;s7s8;s4;s5;s6;s10;s3s8;s1;s4;s5;s6;s7;s8;s9;s9;s9;s10;s10;s14;s15;s16;s17;/rC:;-.3065,.9518,0;1.0015,0,0;4.3142,-.8226,0;4.25,-1.8206,0;3.4852,-.2633,0;3.3478,-2.2637,0;2.583,-.7064,0;-1.2577,1.2604,0;2.1405,-3.5306,0;1.3133,.9518,0;.5008,1.5426,0;2.5097,-1.7089,0;5.0232,.7773,0;5.9896,-1.6296,0;2.4541,1.1507,0;1.4507,-4.2546,0;1.5883,-.8097,0;-.2944,-.4041,0;4.7998,-.9418,0;4.3896,-2.3007,0;3.8323,.0967,0;3.6436,-2.6669,0;2.4448,-.2259,0;-1.412,.7848,0;-1.1034,1.736,0;-1.7333,1.4147,0;2.5025,-3.8756,0;1.7786,-3.1857,0;5.5203,.8305,0;6.2854,-2.0327,0;2.6567,1.6078,0;1.5917,-4.7343,0;
Duplicates	ChEBI5828
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005750-0000005999/ChEBI5828.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005750-0000005999/ChEBI5828.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005750-0000005999/ChEBI5828.sdf