CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI180756_s0 (96539)

Formula C₁₀H₁₄O₁₀

MW 294.21

InChIKey NDPWWRLMAKENDI-WYUMXYHSNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 34

Number_Heavy_Atoms 20

Number_Rings 1

Number_Bonds 34

Rotat_Bonds 10

Unbranched_Chain 2

Chiral_Centers 5

ONatoms 10

HB_Donor 4

HB_Acceptor 7

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 10

Lipinski_Violations 0

XLogP3 0

XLogP -2.28

logP -3.0151

PSA 159.82

MR 56.9822

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -411.08686

PM7_Total_Energy_ev -4370.24541

PM7_Electronic_Energy_ev -27674.04439

PM7_Dipole_Debye 4.05177

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.756

PM7_LUMO_Energy_ev -0.363

PM7_COSMO_Area_square_ang 283.85

PM7_COSMO_Volue_cubic_ang 305.8

PM7_Electron_Affinity_ev 0.363

PM7_Ionization_Energy_ev 10.756

PM7_Energy_Gap_ev 10.393

PM7_Global_Hardness_ev 5.1965

PM7_Global_Softness_ev 0.192437217357837

PM7_Chemical_Potential_ev -5.5595

PM7_Electronigativity_ev 5.5595

PM7_Back_Donation_Energy_ev -1.299125

PM7_Electrophilicity_ev 2.9739286298470122

OPENEYE_Name (2~{S},3~{S},4~{S},5~{S},6~{S})-3,4,5-trihydroxy-6-(3-methoxy-3-oxo-propanoyl)oxy-tetrahydropyran-2-carboxylic acid

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

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

InChI 1/C10H14O10/c1-18-3(11)2-4(12)19-10-7(15)5(13)6(14)8(20-10)9(16)17/h5-8,10,13-15H,2H2,1H3,(H,16,17)/f/h16H

InChI_3D 1S/C10H14O10/c1-18-3(11)2-4(12)19-10-7(15)5(13)6(14)8(20-10)9(16)17/h5-8,10,13-15H,2H2,1H3,(H,16,17)/t5-,6-,7-,8-,10+/m0/s1

AuxInfo 1/1/N:9,10,3,2,6,5,7,4,1,8,13,12,17,16,18,11,15,20,19,14/E:(16,17)/F:9,10,3,2,6,5,7,4,1,8,13,12,17,16,18,15,11,20,19,14/rA:34cCCCCCCCCCCOOOOOOOOOOHHHHHHHHHHHHHH/rB:;;s1;s4;s5;s6;s7;;s2s3;d1;d2;d3;s4s8;s1;s5;s6;s7;s2s8;s3s9;s4;s5;s6;s7;s8;s9;s9;s9;s10;s10;s15;s16;s17;s18;/rC:-2.5903,1.1954,0;.5734,3.2096,0;1.2649,5.0863,0;-.8675,1.5027,0;-.8675,.4975,0;;.8675,.4975,0;.8675,1.5027,0;.9708,6.7932,0;.9192,4.1479,0;-3.2346,1.9602,0;-.412,3.0398,0;2.2504,5.2561,0;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;.6251,5.8549,0;-1.0404,1.9719,0;-1.36,.5838,0;-.321,-.3833,0;1.0376,.0273,0;1.3597,1.4149,0;.5016,6.9661,0;1.44,6.6203,0;1.1437,7.2624,0;.45,4.3208,0;1.3883,3.9751,0;-3.4227,.1673,0;-1.9551,-1.2359,0;.9521,-1.8113,0;2.9122,.4164,0;

Duplicates ChEBI180756_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180750-0000180999/ChEBI180756_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180750-0000180999/ChEBI180756_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180750-0000180999/ChEBI180756_s0.sdf

Formula	C₁₀H₁₄O₁₀
MW	294.21
InChIKey	NDPWWRLMAKENDI-WYUMXYHSNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	34
Number_Heavy_Atoms	20
Number_Rings	1
Number_Bonds	34
Rotat_Bonds	10
Unbranched_Chain	2
Chiral_Centers	5
ONatoms	10
HB_Donor	4
HB_Acceptor	7
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	10
Lipinski_Violations	0
XLogP3	0
XLogP	-2.28
logP	-3.0151
PSA	159.82
MR	56.9822
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-411.08686
PM7_Total_Energy_ev	-4370.24541
PM7_Electronic_Energy_ev	-27674.04439
PM7_Dipole_Debye	4.05177
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.756
PM7_LUMO_Energy_ev	-0.363
PM7_COSMO_Area_square_ang	283.85
PM7_COSMO_Volue_cubic_ang	305.8
PM7_Electron_Affinity_ev	0.363
PM7_Ionization_Energy_ev	10.756
PM7_Energy_Gap_ev	10.393
PM7_Global_Hardness_ev	5.1965
PM7_Global_Softness_ev	0.192437217357837
PM7_Chemical_Potential_ev	-5.5595
PM7_Electronigativity_ev	5.5595
PM7_Back_Donation_Energy_ev	-1.299125
PM7_Electrophilicity_ev	2.9739286298470122
OPENEYE_Name	(2~{S},3~{S},4~{S},5~{S},6~{S})-3,4,5-trihydroxy-6-(3-methoxy-3-oxo-propanoyl)oxy-tetrahydropyran-2-carboxylic acid
SMILES	C(=O)(C1C(C(C(C(O1)OC(=O)CC(=O)OC)O)O)O)O
Canonical_SMILES	COC(=O)CC(=O)O[C@@H]1O[C@H](C(=O)O)[C@H]([C@@H]([C@@H]1O)O)O
InChI	1/C10H14O10/c1-18-3(11)2-4(12)19-10-7(15)5(13)6(14)8(20-10)9(16)17/h5-8,10,13-15H,2H2,1H3,(H,16,17)/f/h16H
InChI_3D	1S/C10H14O10/c1-18-3(11)2-4(12)19-10-7(15)5(13)6(14)8(20-10)9(16)17/h5-8,10,13-15H,2H2,1H3,(H,16,17)/t5-,6-,7-,8-,10+/m0/s1
AuxInfo	1/1/N:9,10,3,2,6,5,7,4,1,8,13,12,17,16,18,11,15,20,19,14/E:(16,17)/F:9,10,3,2,6,5,7,4,1,8,13,12,17,16,18,15,11,20,19,14/rA:34cCCCCCCCCCCOOOOOOOOOOHHHHHHHHHHHHHH/rB:;;s1;s4;s5;s6;s7;;s2s3;d1;d2;d3;s4s8;s1;s5;s6;s7;s2s8;s3s9;s4;s5;s6;s7;s8;s9;s9;s9;s10;s10;s15;s16;s17;s18;/rC:-2.5903,1.1954,0;.5734,3.2096,0;1.2649,5.0863,0;-.8675,1.5027,0;-.8675,.4975,0;;.8675,.4975,0;.8675,1.5027,0;.9708,6.7932,0;.9192,4.1479,0;-3.2346,1.9602,0;-.412,3.0398,0;2.2504,5.2561,0;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;.6251,5.8549,0;-1.0404,1.9719,0;-1.36,.5838,0;-.321,-.3833,0;1.0376,.0273,0;1.3597,1.4149,0;.5016,6.9661,0;1.44,6.6203,0;1.1437,7.2624,0;.45,4.3208,0;1.3883,3.9751,0;-3.4227,.1673,0;-1.9551,-1.2359,0;.9521,-1.8113,0;2.9122,.4164,0;
Duplicates	ChEBI180756_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180750-0000180999/ChEBI180756_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180750-0000180999/ChEBI180756_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180750-0000180999/ChEBI180756_s0.sdf