CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI43513 (13244)

Formula C₁₃H₁₆N₂O₅

MW 280.28

InChIKey XEMMGXXVANKOFH-YHMJCDSINA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 36

Number_Heavy_Atoms 20

Number_Rings 3

Number_Bonds 38

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 5

ONatoms 7

HB_Donor 5

HB_Acceptor 5

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP -0.25

logP -0.9222

PSA 118.83

MR 68.7129

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -154.7424

PM7_Total_Energy_ev -3660.68171

PM7_Electronic_Energy_ev -24886.78809

PM7_Dipole_Debye 3.18891

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.063

PM7_LUMO_Energy_ev -0.397

PM7_COSMO_Area_square_ang 288.12

PM7_COSMO_Volue_cubic_ang 316.14

PM7_Electron_Affinity_ev 0.397

PM7_Ionization_Energy_ev 9.063

PM7_Energy_Gap_ev 8.666

PM7_Global_Hardness_ev 4.333

PM7_Global_Softness_ev 0.23078698361412417

PM7_Chemical_Potential_ev -4.73

PM7_Electronigativity_ev 4.73

PM7_Back_Donation_Energy_ev -1.08325

PM7_Electrophilicity_ev 2.5816870528502194

OPENEYE_Name (2~{S},3~{R},4~{R},5~{S},6~{R})-2-(1~{H}-benzimidazol-2-yl)-6-(hydroxymethyl)tetrahydropyran-3,4,5-triol

SMILES c1ccc2c(c1)nc([nH]2)C3C(C(C(C(O3)CO)O)O)O

Canonical_SMILES OC[C@H]1O[C@@H](c2nc3c([nH]2)cccc3)[C@@H]([C@H]([C@@H]1O)O)O

InChI 1/C13H16N2O5/c16-5-8-9(17)10(18)11(19)12(20-8)13-14-6-3-1-2-4-7(6)15-13/h1-4,8-12,16-19H,5H2,(H,14,15)/f/h14H

InChI_3D 1S/C13H16N2O5/c16-5-8-9(17)10(18)11(19)12(20-8)13-14-6-3-1-2-4-7(6)15-13/h1-4,8-12,16-19H,5H2,(H,14,15)/t8-,9-,10+,11-,12-/m1/s1

AuxInfo 1/1/N:1,2,3,4,13,5,6,12,11,10,9,8,7,14,15,20,19,18,17,16/E:(1,2)(3,4)(6,7)(14,15)/F:2,1,4,3,13,6,5,12,11,10,9,8,7,15,14,20,19,18,17,16/rA:36cCCCCCCCCCCCCCNNOOOOOHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s7;s8;s9;s10;s11;s12;s5d7;s6s7;s8s12;s9;s10;s11;s13;s1;s2;s3;s4;s8;s9;s10;s11;s12;s13;s13;s15;s17;s18;s19;s20;/rC:;0,1.0058,0;.868,-.4979,0;.868,1.5137,0;1.736,-.0013,0;1.736,1.0058,0;3.2858,.5022,0;5.0358,.5023,0;4.8594,-.4873,0;5.6261,-1.1293,0;6.5674,-.7918,0;6.7439,.1978,0;7.6277,1.7082,0;2.6938,-.3126,0;2.6938,1.3168,0;5.9789,.8498,0;3.9844,-2.0029,0;6.4967,-2.6474,0;8.3174,-.7969,0;8.1328,2.5713,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9979,0;.868,2.0137,0;4.948,.9945,0;4.3897,-.3158,0;5.2427,-1.4504,0;6.6524,-1.2846,0;7.213,.0249,0;7.1962,1.9607,0;8.0592,1.4556,0;2.8483,1.7923,0;3.4844,-2.0029,0;6.2455,-3.0797,0;8.5662,-1.2306,0;7.8853,3.0057,0;

Duplicates ChEBI43513

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000043500-0000043749/ChEBI43513.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000043500-0000043749/ChEBI43513.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000043500-0000043749/ChEBI43513.sdf

Formula	C₁₃H₁₆N₂O₅
MW	280.28
InChIKey	XEMMGXXVANKOFH-YHMJCDSINA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	36
Number_Heavy_Atoms	20
Number_Rings	3
Number_Bonds	38
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	5
ONatoms	7
HB_Donor	5
HB_Acceptor	5
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	-0.25
logP	-0.9222
PSA	118.83
MR	68.7129
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-154.7424
PM7_Total_Energy_ev	-3660.68171
PM7_Electronic_Energy_ev	-24886.78809
PM7_Dipole_Debye	3.18891
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.063
PM7_LUMO_Energy_ev	-0.397
PM7_COSMO_Area_square_ang	288.12
PM7_COSMO_Volue_cubic_ang	316.14
PM7_Electron_Affinity_ev	0.397
PM7_Ionization_Energy_ev	9.063
PM7_Energy_Gap_ev	8.666
PM7_Global_Hardness_ev	4.333
PM7_Global_Softness_ev	0.23078698361412417
PM7_Chemical_Potential_ev	-4.73
PM7_Electronigativity_ev	4.73
PM7_Back_Donation_Energy_ev	-1.08325
PM7_Electrophilicity_ev	2.5816870528502194
OPENEYE_Name	(2~{S},3~{R},4~{R},5~{S},6~{R})-2-(1~{H}-benzimidazol-2-yl)-6-(hydroxymethyl)tetrahydropyran-3,4,5-triol
SMILES	c1ccc2c(c1)nc([nH]2)C3C(C(C(C(O3)CO)O)O)O
Canonical_SMILES	OC[C@H]1O[C@@H](c2nc3c([nH]2)cccc3)[C@@H]([C@H]([C@@H]1O)O)O
InChI	1/C13H16N2O5/c16-5-8-9(17)10(18)11(19)12(20-8)13-14-6-3-1-2-4-7(6)15-13/h1-4,8-12,16-19H,5H2,(H,14,15)/f/h14H
InChI_3D	1S/C13H16N2O5/c16-5-8-9(17)10(18)11(19)12(20-8)13-14-6-3-1-2-4-7(6)15-13/h1-4,8-12,16-19H,5H2,(H,14,15)/t8-,9-,10+,11-,12-/m1/s1
AuxInfo	1/1/N:1,2,3,4,13,5,6,12,11,10,9,8,7,14,15,20,19,18,17,16/E:(1,2)(3,4)(6,7)(14,15)/F:2,1,4,3,13,6,5,12,11,10,9,8,7,15,14,20,19,18,17,16/rA:36cCCCCCCCCCCCCCNNOOOOOHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s7;s8;s9;s10;s11;s12;s5d7;s6s7;s8s12;s9;s10;s11;s13;s1;s2;s3;s4;s8;s9;s10;s11;s12;s13;s13;s15;s17;s18;s19;s20;/rC:;0,1.0058,0;.868,-.4979,0;.868,1.5137,0;1.736,-.0013,0;1.736,1.0058,0;3.2858,.5022,0;5.0358,.5023,0;4.8594,-.4873,0;5.6261,-1.1293,0;6.5674,-.7918,0;6.7439,.1978,0;7.6277,1.7082,0;2.6938,-.3126,0;2.6938,1.3168,0;5.9789,.8498,0;3.9844,-2.0029,0;6.4967,-2.6474,0;8.3174,-.7969,0;8.1328,2.5713,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9979,0;.868,2.0137,0;4.948,.9945,0;4.3897,-.3158,0;5.2427,-1.4504,0;6.6524,-1.2846,0;7.213,.0249,0;7.1962,1.9607,0;8.0592,1.4556,0;2.8483,1.7923,0;3.4844,-2.0029,0;6.2455,-3.0797,0;8.5662,-1.2306,0;7.8853,3.0057,0;
Duplicates	ChEBI43513
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000043500-0000043749/ChEBI43513.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000043500-0000043749/ChEBI43513.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000043500-0000043749/ChEBI43513.sdf