CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI193242_s0 (106609)

Formula C₁₀H₁₄O₁₀

MW 294.21

InChIKey DTEAEEFAYLEFES-VTORVXMGNA-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 6

ONatoms 10

HB_Donor 5

HB_Acceptor 8

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 10

Lipinski_Violations 0

XLogP3 0

XLogP -3.2

logP -3.2051

PSA 170.82

MR 57.469

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -429.26161

PM7_Total_Energy_ev -4370.93668

PM7_Electronic_Energy_ev -29147.52244

PM7_Dipole_Debye 0.32082

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.734

PM7_LUMO_Energy_ev 0.037

PM7_COSMO_Area_square_ang 267.32

PM7_COSMO_Volue_cubic_ang 306.95

PM7_Electron_Affinity_ev -0.037

PM7_Ionization_Energy_ev 10.734

PM7_Energy_Gap_ev 10.771

PM7_Global_Hardness_ev 5.3855

PM7_Global_Softness_ev 0.18568378052177142

PM7_Chemical_Potential_ev -5.3485

PM7_Electronigativity_ev 5.3485

PM7_Back_Donation_Energy_ev -1.346375

PM7_Electrophilicity_ev 2.6558771005477673

OPENEYE_Name (2~{S},3~{S},4~{S},5~{S},6~{R})-6-[(1~{R})-1-carboxy-2-methoxy-2-oxo-ethyl]-3,4,5-trihydroxy-tetrahydropyran-2-carboxylic acid

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

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

InChI 1/C10H14O10/c1-19-10(18)2(8(14)15)6-4(12)3(11)5(13)7(20-6)9(16)17/h2-7,11-13H,1H3,(H,14,15)(H,16,17)/f/h14,16H

InChI_3D 1S/C10H14O10/c1-19-10(18)2(8(14)15)6-4(12)3(11)5(13)7(20-6)9(16)17/h2-7,11-13H,1H3,(H,14,15)(H,16,17)/t2-,3+,4+,5+,6-,7+/m1/s1

AuxInfo 1/1/N:9,10,6,7,5,8,4,2,1,3,18,19,17,12,16,11,15,13,20,14/E:(14,15)(16,17)/F:9,10,6,7,5,8,4,2,1,3,18,19,17,16,12,15,11,13,20,14/rA:34cCCCCCCCCCCOOOOOOOOOOHHHHHHHHHHHHHH/rB:;;s1;s4;s5;s6;s7;;s2s3s8;d1;d2;d3;s4s8;s1;s2;s5;s6;s7;s3s9;s4;s5;s6;s7;s8;s9;s9;s9;s10;s15;s16;s17;s18;s19;/rC:-1.2132,2.441,0;2.4108,2.7991,0;1.8182,4.0831,0;-.8675,1.5027,0;-.8675,.4975,0;;.8675,.4975,0;.8675,1.5027,0;3.1494,5.1912,0;1.4725,3.1448,0;-.5734,3.2096,0;2.5806,1.8136,0;1.1784,4.8517,0;0,2.0104,0;-2.1987,2.6108,0;3.1794,3.4388,0;-1.4629,-1.1481,0;1.1236,-1.3417,0;2.5912,.7997,0;2.8037,4.2529,0;-1.3597,1.4149,0;-1.36,.5838,0;-.321,-.3833,0;1.0376,.0273,0;1.3597,1.4149,0;3.6186,5.0184,0;2.6802,5.3641,0;3.3223,5.6604,0;1.0033,3.3177,0;-2.3716,3.08,0;3.6486,3.266,0;-1.9551,-1.2359,0;.9521,-1.8113,0;2.9122,.4164,0;

Duplicates ChEBI193242_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193000-0000193249/ChEBI193242_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193000-0000193249/ChEBI193242_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193000-0000193249/ChEBI193242_s0.sdf

Formula	C₁₀H₁₄O₁₀
MW	294.21
InChIKey	DTEAEEFAYLEFES-VTORVXMGNA-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	6
ONatoms	10
HB_Donor	5
HB_Acceptor	8
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	10
Lipinski_Violations	0
XLogP3	0
XLogP	-3.2
logP	-3.2051
PSA	170.82
MR	57.469
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-429.26161
PM7_Total_Energy_ev	-4370.93668
PM7_Electronic_Energy_ev	-29147.52244
PM7_Dipole_Debye	0.32082
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.734
PM7_LUMO_Energy_ev	0.037
PM7_COSMO_Area_square_ang	267.32
PM7_COSMO_Volue_cubic_ang	306.95
PM7_Electron_Affinity_ev	-0.037
PM7_Ionization_Energy_ev	10.734
PM7_Energy_Gap_ev	10.771
PM7_Global_Hardness_ev	5.3855
PM7_Global_Softness_ev	0.18568378052177142
PM7_Chemical_Potential_ev	-5.3485
PM7_Electronigativity_ev	5.3485
PM7_Back_Donation_Energy_ev	-1.346375
PM7_Electrophilicity_ev	2.6558771005477673
OPENEYE_Name	(2~{S},3~{S},4~{S},5~{S},6~{R})-6-[(1~{R})-1-carboxy-2-methoxy-2-oxo-ethyl]-3,4,5-trihydroxy-tetrahydropyran-2-carboxylic acid
SMILES	C(=O)(C1C(C(C(C(O1)C(C(=O)O)C(=O)OC)O)O)O)O
Canonical_SMILES	COC(=O)[C@H]([C@H]1O[C@H](C(=O)O)[C@H]([C@H]([C@@H]1O)O)O)C(=O)O
InChI	1/C10H14O10/c1-19-10(18)2(8(14)15)6-4(12)3(11)5(13)7(20-6)9(16)17/h2-7,11-13H,1H3,(H,14,15)(H,16,17)/f/h14,16H
InChI_3D	1S/C10H14O10/c1-19-10(18)2(8(14)15)6-4(12)3(11)5(13)7(20-6)9(16)17/h2-7,11-13H,1H3,(H,14,15)(H,16,17)/t2-,3+,4+,5+,6-,7+/m1/s1
AuxInfo	1/1/N:9,10,6,7,5,8,4,2,1,3,18,19,17,12,16,11,15,13,20,14/E:(14,15)(16,17)/F:9,10,6,7,5,8,4,2,1,3,18,19,17,16,12,15,11,13,20,14/rA:34cCCCCCCCCCCOOOOOOOOOOHHHHHHHHHHHHHH/rB:;;s1;s4;s5;s6;s7;;s2s3s8;d1;d2;d3;s4s8;s1;s2;s5;s6;s7;s3s9;s4;s5;s6;s7;s8;s9;s9;s9;s10;s15;s16;s17;s18;s19;/rC:-1.2132,2.441,0;2.4108,2.7991,0;1.8182,4.0831,0;-.8675,1.5027,0;-.8675,.4975,0;;.8675,.4975,0;.8675,1.5027,0;3.1494,5.1912,0;1.4725,3.1448,0;-.5734,3.2096,0;2.5806,1.8136,0;1.1784,4.8517,0;0,2.0104,0;-2.1987,2.6108,0;3.1794,3.4388,0;-1.4629,-1.1481,0;1.1236,-1.3417,0;2.5912,.7997,0;2.8037,4.2529,0;-1.3597,1.4149,0;-1.36,.5838,0;-.321,-.3833,0;1.0376,.0273,0;1.3597,1.4149,0;3.6186,5.0184,0;2.6802,5.3641,0;3.3223,5.6604,0;1.0033,3.3177,0;-2.3716,3.08,0;3.6486,3.266,0;-1.9551,-1.2359,0;.9521,-1.8113,0;2.9122,.4164,0;
Duplicates	ChEBI193242_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193000-0000193249/ChEBI193242_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193000-0000193249/ChEBI193242_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193000-0000193249/ChEBI193242_s0.sdf