CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI177998_s0 (94201)

Formula C₁₀H₁₆O₈

MW 264.23

InChIKey VOYBRXASXNGHHP-YHMJCDSINA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 34

Number_Heavy_Atoms 18

Number_Rings 1

Number_Bonds 34

Rotat_Bonds 8

Unbranched_Chain 1

Chiral_Centers 5

ONatoms 8

HB_Donor 4

HB_Acceptor 6

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP -1.04

logP -1.9222

PSA 133.52

MR 55.6972

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -346.89572

PM7_Total_Energy_ev -3807.10135

PM7_Electronic_Energy_ev -24234.53543

PM7_Dipole_Debye 3.04172

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.665

PM7_LUMO_Energy_ev 0.073

PM7_COSMO_Area_square_ang 267.63

PM7_COSMO_Volue_cubic_ang 289.88

PM7_Electron_Affinity_ev -0.073

PM7_Ionization_Energy_ev 10.665

PM7_Energy_Gap_ev 10.738

PM7_Global_Hardness_ev 5.369

PM7_Global_Softness_ev 0.18625442354255914

PM7_Chemical_Potential_ev -5.296

PM7_Electronigativity_ev 5.296

PM7_Back_Donation_Energy_ev -1.34225

PM7_Electrophilicity_ev 2.611996274911529

OPENEYE_Name (2~{S},3~{S},4~{S},5~{S},6~{S})-3,4,5-trihydroxy-6-(2-methylpropanoyloxy)tetrahydropyran-2-carboxylic acid

SMILES C(=O)(C1C(C(C(C(O1)OC(=O)C(C)C)O)O)O)O

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

InChI 1/C10H16O8/c1-3(2)9(16)18-10-6(13)4(11)5(12)7(17-10)8(14)15/h3-7,10-13H,1-2H3,(H,14,15)/f/h14H

InChI_3D 1S/C10H16O8/c1-3(2)9(16)18-10-6(13)4(11)5(12)7(17-10)8(14)15/h3-7,10-13H,1-2H3,(H,14,15)/t4-,5-,6-,7-,10-/m0/s1

AuxInfo 1/1/N:8,9,10,5,4,6,3,1,2,7,16,15,17,11,14,12,13,18/E:(1,2)(14,15)/F:8,9,10,5,4,6,3,1,2,7,16,15,17,14,11,12,13,18/E:(1,2)/rA:34cCCCCCCCCCCOOOOOOOOHHHHHHHHHHHHHHHH/rB:;s1;s3;s4;s5;s6;;;s2s8s9;d1;d2;s3s7;s1;s4;s5;s6;s2s7;s3;s4;s5;s6;s7;s8;s8;s8;s9;s9;s9;s10;s14;s15;s16;s17;/rC:-2.5903,1.1954,0;.5734,3.2096,0;-.8675,1.5027,0;-.8675,.4975,0;;.8675,.4975,0;.8675,1.5027,0;-.0192,4.4937,0;1.8575,3.8022,0;.9192,4.1479,0;-3.2346,1.9602,0;-.412,3.0398,0;0,2.0104,0;-2.9305,.2551,0;-1.4629,-1.1481,0;1.1236,-1.3417,0;2.5912,.7997,0;1.2132,2.441,0;-1.0404,1.9719,0;-1.36,.5838,0;-.321,-.3833,0;1.0376,.0273,0;1.3597,1.4149,0;-.192,4.0245,0;.1537,4.9628,0;-.4884,4.6665,0;2.0304,4.2714,0;1.6846,3.3331,0;2.3267,3.6294,0;1.092,4.6171,0;-3.4227,.1673,0;-1.9551,-1.2359,0;.9521,-1.8113,0;2.9122,.4164,0;

Duplicates ChEBI177998_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177750-0000177999/ChEBI177998_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177750-0000177999/ChEBI177998_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177750-0000177999/ChEBI177998_s0.sdf

Formula	C₁₀H₁₆O₈
MW	264.23
InChIKey	VOYBRXASXNGHHP-YHMJCDSINA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	34
Number_Heavy_Atoms	18
Number_Rings	1
Number_Bonds	34
Rotat_Bonds	8
Unbranched_Chain	1
Chiral_Centers	5
ONatoms	8
HB_Donor	4
HB_Acceptor	6
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	-1.04
logP	-1.9222
PSA	133.52
MR	55.6972
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-346.89572
PM7_Total_Energy_ev	-3807.10135
PM7_Electronic_Energy_ev	-24234.53543
PM7_Dipole_Debye	3.04172
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.665
PM7_LUMO_Energy_ev	0.073
PM7_COSMO_Area_square_ang	267.63
PM7_COSMO_Volue_cubic_ang	289.88
PM7_Electron_Affinity_ev	-0.073
PM7_Ionization_Energy_ev	10.665
PM7_Energy_Gap_ev	10.738
PM7_Global_Hardness_ev	5.369
PM7_Global_Softness_ev	0.18625442354255914
PM7_Chemical_Potential_ev	-5.296
PM7_Electronigativity_ev	5.296
PM7_Back_Donation_Energy_ev	-1.34225
PM7_Electrophilicity_ev	2.611996274911529
OPENEYE_Name	(2~{S},3~{S},4~{S},5~{S},6~{S})-3,4,5-trihydroxy-6-(2-methylpropanoyloxy)tetrahydropyran-2-carboxylic acid
SMILES	C(=O)(C1C(C(C(C(O1)OC(=O)C(C)C)O)O)O)O
Canonical_SMILES	O=C(C(C)C)O[C@@H]1O[C@H](C(=O)O)[C@H]([C@@H]([C@@H]1O)O)O
InChI	1/C10H16O8/c1-3(2)9(16)18-10-6(13)4(11)5(12)7(17-10)8(14)15/h3-7,10-13H,1-2H3,(H,14,15)/f/h14H
InChI_3D	1S/C10H16O8/c1-3(2)9(16)18-10-6(13)4(11)5(12)7(17-10)8(14)15/h3-7,10-13H,1-2H3,(H,14,15)/t4-,5-,6-,7-,10-/m0/s1
AuxInfo	1/1/N:8,9,10,5,4,6,3,1,2,7,16,15,17,11,14,12,13,18/E:(1,2)(14,15)/F:8,9,10,5,4,6,3,1,2,7,16,15,17,14,11,12,13,18/E:(1,2)/rA:34cCCCCCCCCCCOOOOOOOOHHHHHHHHHHHHHHHH/rB:;s1;s3;s4;s5;s6;;;s2s8s9;d1;d2;s3s7;s1;s4;s5;s6;s2s7;s3;s4;s5;s6;s7;s8;s8;s8;s9;s9;s9;s10;s14;s15;s16;s17;/rC:-2.5903,1.1954,0;.5734,3.2096,0;-.8675,1.5027,0;-.8675,.4975,0;;.8675,.4975,0;.8675,1.5027,0;-.0192,4.4937,0;1.8575,3.8022,0;.9192,4.1479,0;-3.2346,1.9602,0;-.412,3.0398,0;0,2.0104,0;-2.9305,.2551,0;-1.4629,-1.1481,0;1.1236,-1.3417,0;2.5912,.7997,0;1.2132,2.441,0;-1.0404,1.9719,0;-1.36,.5838,0;-.321,-.3833,0;1.0376,.0273,0;1.3597,1.4149,0;-.192,4.0245,0;.1537,4.9628,0;-.4884,4.6665,0;2.0304,4.2714,0;1.6846,3.3331,0;2.3267,3.6294,0;1.092,4.6171,0;-3.4227,.1673,0;-1.9551,-1.2359,0;.9521,-1.8113,0;2.9122,.4164,0;
Duplicates	ChEBI177998_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177750-0000177999/ChEBI177998_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177750-0000177999/ChEBI177998_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177750-0000177999/ChEBI177998_s0.sdf