CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI5829 (2516)

Formula C₁₀H₁₅NO₇

MW 261.23

InChIKey AJQPXMGLDMXYMI-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 6

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 -1.8

logP -2.2779

PSA 125.29

MR 56.8492

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -234.76055

PM7_Total_Energy_ev -3681.96058

PM7_Electronic_Energy_ev -24112.55751

PM7_Dipole_Debye 4.8113

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.301

PM7_LUMO_Energy_ev -0.07

PM7_COSMO_Area_square_ang 256.36

PM7_COSMO_Volue_cubic_ang 285.7

PM7_Electron_Affinity_ev 0.07

PM7_Ionization_Energy_ev 9.301

PM7_Energy_Gap_ev 9.231

PM7_Global_Hardness_ev 4.6155

PM7_Global_Softness_ev 0.2166612501354133

PM7_Chemical_Potential_ev -4.6855

PM7_Electronigativity_ev 4.6855

PM7_Back_Donation_Energy_ev -1.153875

PM7_Electrophilicity_ev 2.3782808200628316

OPENEYE_Name 5-methyl-2-[(2~{S},3~{R},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]isoxazol-3-one

SMILES c1c(on(c1=O)C2C(C(C(C(O2)CO)O)O)O)C

Canonical_SMILES OC[C@H]1O[C@@H]([C@@H]([C@H]([C@@H]1O)O)O)n1oc(cc1=O)C

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

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

AuxInfo 1/0/N:9,1,10,2,7,3,5,4,6,8,11,18,12,16,15,17,14,13/rA:33cCCCCCCCCCCNOOOOOOOHHHHHHHHHHHHHHH/rB:d1;s1;;s4;s4;s5;s6;s2;s7;s3s8;d3;s2s11;s7s8;s4;s5;s6;s10;s1;s4;s5;s6;s7;s8;s9;s9;s9;s10;s10;s15;s16;s17;s18;/rC:;-.3065,.9518,0;1.0015,0,0;3.8012,2.0658,0;3.339,2.9526,0;3.2692,1.219,0;2.3346,2.9931,0;2.2648,1.2595,0;-1.2577,1.2604,0;.7182,3.6637,0;1.3133,.9518,0;1.5883,-.8097,0;.5008,1.5426,0;1.7924,2.1467,0;5.0965,.8892,0;5.0072,3.4813,0;2.8979,-.4911,0;-.2055,4.0468,0;-.2944,-.4041,0;4.1971,2.3712,0;3.2725,3.4482,0;3.7321,1.0302,0;2.4421,3.4814,0;2.3327,.7641,0;-1.412,.7848,0;-1.1034,1.736,0;-1.7333,1.4147,0;.9098,4.1255,0;.5266,3.2018,0;5.5727,1.0416,0;5.1147,3.9696,0;3.268,-.8273,0;-.2705,4.5426,0;

Duplicates ChEBI5829

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005750-0000005999/ChEBI5829.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005750-0000005999/ChEBI5829.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005750-0000005999/ChEBI5829.sdf

Formula	C₁₀H₁₅NO₇
MW	261.23
InChIKey	AJQPXMGLDMXYMI-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	6
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	-1.8
logP	-2.2779
PSA	125.29
MR	56.8492
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-234.76055
PM7_Total_Energy_ev	-3681.96058
PM7_Electronic_Energy_ev	-24112.55751
PM7_Dipole_Debye	4.8113
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.301
PM7_LUMO_Energy_ev	-0.07
PM7_COSMO_Area_square_ang	256.36
PM7_COSMO_Volue_cubic_ang	285.7
PM7_Electron_Affinity_ev	0.07
PM7_Ionization_Energy_ev	9.301
PM7_Energy_Gap_ev	9.231
PM7_Global_Hardness_ev	4.6155
PM7_Global_Softness_ev	0.2166612501354133
PM7_Chemical_Potential_ev	-4.6855
PM7_Electronigativity_ev	4.6855
PM7_Back_Donation_Energy_ev	-1.153875
PM7_Electrophilicity_ev	2.3782808200628316
OPENEYE_Name	5-methyl-2-[(2~{S},3~{R},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]isoxazol-3-one
SMILES	c1c(on(c1=O)C2C(C(C(C(O2)CO)O)O)O)C
Canonical_SMILES	OC[C@H]1O[C@@H]([C@@H]([C@H]([C@@H]1O)O)O)n1oc(cc1=O)C
InChI	1/C10H15NO7/c1-4-2-6(13)11(18-4)10-9(16)8(15)7(14)5(3-12)17-10/h2,5,7-10,12,14-16H,3H2,1H3
InChI_3D	1S/C10H15NO7/c1-4-2-6(13)11(18-4)10-9(16)8(15)7(14)5(3-12)17-10/h2,5,7-10,12,14-16H,3H2,1H3/t5-,7-,8+,9-,10+/m1/s1
AuxInfo	1/0/N:9,1,10,2,7,3,5,4,6,8,11,18,12,16,15,17,14,13/rA:33cCCCCCCCCCCNOOOOOOOHHHHHHHHHHHHHHH/rB:d1;s1;;s4;s4;s5;s6;s2;s7;s3s8;d3;s2s11;s7s8;s4;s5;s6;s10;s1;s4;s5;s6;s7;s8;s9;s9;s9;s10;s10;s15;s16;s17;s18;/rC:;-.3065,.9518,0;1.0015,0,0;3.8012,2.0658,0;3.339,2.9526,0;3.2692,1.219,0;2.3346,2.9931,0;2.2648,1.2595,0;-1.2577,1.2604,0;.7182,3.6637,0;1.3133,.9518,0;1.5883,-.8097,0;.5008,1.5426,0;1.7924,2.1467,0;5.0965,.8892,0;5.0072,3.4813,0;2.8979,-.4911,0;-.2055,4.0468,0;-.2944,-.4041,0;4.1971,2.3712,0;3.2725,3.4482,0;3.7321,1.0302,0;2.4421,3.4814,0;2.3327,.7641,0;-1.412,.7848,0;-1.1034,1.736,0;-1.7333,1.4147,0;.9098,4.1255,0;.5266,3.2018,0;5.5727,1.0416,0;5.1147,3.9696,0;3.268,-.8273,0;-.2705,4.5426,0;
Duplicates	ChEBI5829
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005750-0000005999/ChEBI5829.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005750-0000005999/ChEBI5829.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005750-0000005999/ChEBI5829.sdf