CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI1679 (378)

Formula C₁₀H₁₃NO₈

MW 275.21

InChIKey VYCMOHPABBFZCR-YAQRNVERNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 32

Number_Heavy_Atoms 19

Number_Rings 2

Number_Bonds 33

Rotat_Bonds 7

Unbranched_Chain 1

Chiral_Centers 5

ONatoms 9

HB_Donor 4

HB_Acceptor 6

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP -1.17

logP -1.746

PSA 142.48

MR 56.2242

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -269.78899

PM7_Total_Energy_ev -3950.31524

PM7_Electronic_Energy_ev -25178.12335

PM7_Dipole_Debye 4.57265

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.367

PM7_LUMO_Energy_ev -0.29

PM7_COSMO_Area_square_ang 263.78

PM7_COSMO_Volue_cubic_ang 289.11

PM7_Electron_Affinity_ev 0.29

PM7_Ionization_Energy_ev 10.367

PM7_Energy_Gap_ev 10.077

PM7_Global_Hardness_ev 5.0385

PM7_Global_Softness_ev 0.19847176739108863

PM7_Chemical_Potential_ev -5.3285

PM7_Electronigativity_ev 5.3285

PM7_Back_Donation_Energy_ev -1.259625

PM7_Electrophilicity_ev 2.8175957378187952

OPENEYE_Name (2~{S},3~{S},4~{S},5~{R},6~{R})-3,4,5-trihydroxy-6-(5-methylisoxazol-3-yl)oxy-tetrahydropyran-2-carboxylic acid

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

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

InChI 1/C10H13NO8/c1-3-2-4(11-19-3)17-10-7(14)5(12)6(13)8(18-10)9(15)16/h2,5-8,10,12-14H,1H3,(H,15,16)/f/h15H

InChI_3D 1S/C10H13NO8/c1-3-2-4(11-19-3)17-10-7(14)5(12)6(13)8(18-10)9(15)16/h2,5-8,10,12-14H,1H3,(H,15,16)/t5-,6-,7+,8-,10-/m0/s1

AuxInfo 1/1/N:10,1,2,3,7,6,8,5,4,9,11,17,16,18,12,15,19,14,13/E:(15,16)/F:10,1,2,3,7,6,8,5,4,9,11,17,16,18,15,12,19,14,13/rA:32cCCCCCCCCCCNOOOOOOOOHHHHHHHHHHHHH/rB:d1;s1;;s4;s5;s6;s7;s8;s2;d3;d4;s2s11;s5s9;s4;s6;s7;s8;s3s9;s1;s5;s6;s7;s8;s9;s10;s10;s10;s15;s16;s17;s18;/rC:;-.3065,.9518,0;1.0015,0,0;2.6579,-2.9877,0;3.3478,-2.2637,0;4.25,-1.8206,0;4.3142,-.8226,0;3.4852,-.2633,0;2.583,-.7064,0;-1.2577,1.2604,0;1.3133,.9518,0;1.686,-2.7522,0;.5008,1.5426,0;2.5097,-1.7089,0;2.94,-3.9471,0;5.9896,-1.6296,0;5.0232,.7773,0;2.4541,1.1507,0;1.5883,-.8097,0;-.2944,-.4041,0;3.6436,-2.6669,0;4.3896,-2.3007,0;4.7998,-.9418,0;3.8323,.0967,0;2.4448,-.2259,0;-1.412,.7848,0;-1.1034,1.736,0;-1.7333,1.4147,0;2.595,-4.3091,0;6.2854,-2.0327,0;5.5203,.8305,0;2.6567,1.6078,0;

Duplicates ChEBI1679

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/ChEBI1679.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/ChEBI1679.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/ChEBI1679.sdf

Formula	C₁₀H₁₃NO₈
MW	275.21
InChIKey	VYCMOHPABBFZCR-YAQRNVERNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	32
Number_Heavy_Atoms	19
Number_Rings	2
Number_Bonds	33
Rotat_Bonds	7
Unbranched_Chain	1
Chiral_Centers	5
ONatoms	9
HB_Donor	4
HB_Acceptor	6
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	-1.17
logP	-1.746
PSA	142.48
MR	56.2242
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-269.78899
PM7_Total_Energy_ev	-3950.31524
PM7_Electronic_Energy_ev	-25178.12335
PM7_Dipole_Debye	4.57265
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.367
PM7_LUMO_Energy_ev	-0.29
PM7_COSMO_Area_square_ang	263.78
PM7_COSMO_Volue_cubic_ang	289.11
PM7_Electron_Affinity_ev	0.29
PM7_Ionization_Energy_ev	10.367
PM7_Energy_Gap_ev	10.077
PM7_Global_Hardness_ev	5.0385
PM7_Global_Softness_ev	0.19847176739108863
PM7_Chemical_Potential_ev	-5.3285
PM7_Electronigativity_ev	5.3285
PM7_Back_Donation_Energy_ev	-1.259625
PM7_Electrophilicity_ev	2.8175957378187952
OPENEYE_Name	(2~{S},3~{S},4~{S},5~{R},6~{R})-3,4,5-trihydroxy-6-(5-methylisoxazol-3-yl)oxy-tetrahydropyran-2-carboxylic acid
SMILES	c1c(onc1OC2C(C(C(C(O2)C(=O)O)O)O)O)C
Canonical_SMILES	OC(=O)[C@H]1O[C@H](Oc2noc(c2)C)[C@@H]([C@H]([C@@H]1O)O)O
InChI	1/C10H13NO8/c1-3-2-4(11-19-3)17-10-7(14)5(12)6(13)8(18-10)9(15)16/h2,5-8,10,12-14H,1H3,(H,15,16)/f/h15H
InChI_3D	1S/C10H13NO8/c1-3-2-4(11-19-3)17-10-7(14)5(12)6(13)8(18-10)9(15)16/h2,5-8,10,12-14H,1H3,(H,15,16)/t5-,6-,7+,8-,10-/m0/s1
AuxInfo	1/1/N:10,1,2,3,7,6,8,5,4,9,11,17,16,18,12,15,19,14,13/E:(15,16)/F:10,1,2,3,7,6,8,5,4,9,11,17,16,18,15,12,19,14,13/rA:32cCCCCCCCCCCNOOOOOOOOHHHHHHHHHHHHH/rB:d1;s1;;s4;s5;s6;s7;s8;s2;d3;d4;s2s11;s5s9;s4;s6;s7;s8;s3s9;s1;s5;s6;s7;s8;s9;s10;s10;s10;s15;s16;s17;s18;/rC:;-.3065,.9518,0;1.0015,0,0;2.6579,-2.9877,0;3.3478,-2.2637,0;4.25,-1.8206,0;4.3142,-.8226,0;3.4852,-.2633,0;2.583,-.7064,0;-1.2577,1.2604,0;1.3133,.9518,0;1.686,-2.7522,0;.5008,1.5426,0;2.5097,-1.7089,0;2.94,-3.9471,0;5.9896,-1.6296,0;5.0232,.7773,0;2.4541,1.1507,0;1.5883,-.8097,0;-.2944,-.4041,0;3.6436,-2.6669,0;4.3896,-2.3007,0;4.7998,-.9418,0;3.8323,.0967,0;2.4448,-.2259,0;-1.412,.7848,0;-1.1034,1.736,0;-1.7333,1.4147,0;2.595,-4.3091,0;6.2854,-2.0327,0;5.5203,.8305,0;2.6567,1.6078,0;
Duplicates	ChEBI1679
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/ChEBI1679.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/ChEBI1679.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/ChEBI1679.sdf