CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI193854_s0 (107179)

Formula C₁₀H₁₆O₉

MW 280.23

InChIKey CVBNMDZMSXYQHT-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 35

Number_Heavy_Atoms 19

Number_Rings 1

Number_Bonds 35

Rotat_Bonds 10

Unbranched_Chain 2

Chiral_Centers 5

ONatoms 9

HB_Donor 4

HB_Acceptor 6

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP -2.8

logP -3.1074

PSA 142.75

MR 56.3722

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -382.03074

PM7_Total_Energy_ev -4102.18092

PM7_Electronic_Energy_ev -25707.35784

PM7_Dipole_Debye 4.01151

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.592

PM7_LUMO_Energy_ev 0.561

PM7_COSMO_Area_square_ang 284.43

PM7_COSMO_Volue_cubic_ang 302.5

PM7_Electron_Affinity_ev -0.561

PM7_Ionization_Energy_ev 10.592

PM7_Energy_Gap_ev 11.153

PM7_Global_Hardness_ev 5.5765

PM7_Global_Softness_ev 0.17932394871335067

PM7_Chemical_Potential_ev -5.0155

PM7_Electronigativity_ev 5.0155

PM7_Back_Donation_Energy_ev -1.394125

PM7_Electrophilicity_ev 2.2554685062315074

OPENEYE_Name ~{O}1-methyl ~{O}3-[[(2~{R},3~{S},4~{S},5~{S},6~{R})-3,4,5,6-tetrahydroxytetrahydropyran-2-yl]methyl] propanedioate

SMILES C(=O)(CC(=O)OCC1C(C(C(C(O1)O)O)O)O)OC

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

InChI 1/C10H16O9/c1-17-5(11)2-6(12)18-3-4-7(13)8(14)9(15)10(16)19-4/h4,7-10,13-16H,2-3H2,1H3

InChI_3D 1S/C10H16O9/c1-17-5(11)2-6(12)18-3-4-7(13)8(14)9(15)10(16)19-4/h4,7-10,13-16H,2-3H2,1H3/t4-,7-,8+,9+,10-/m1/s1

AuxInfo 1/0/N:8,9,10,6,1,2,4,3,5,7,11,12,15,14,16,17,18,19,13/rA:35cCCCCCCCCCCOOOOOOOOOHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;;s1s2;s6;d1;d2;s6s7;s3;s4;s5;s7;s1s8;s2s10;s3;s4;s5;s6;s7;s8;s8;s8;s9;s9;s10;s10;s14;s15;s16;s17;/rC:-3.4951,6.1296,0;-2.8037,4.2529,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-4.8263,7.2377,0;-3.1494,5.1912,0;-1.4725,3.1448,0;-2.8554,6.8982,0;-3.4435,3.4843,0;0,2.0104,0;1.1236,-1.3417,0;-1.4629,-1.1481,0;2.5912,.7997,0;1.2132,2.441,0;-4.4806,6.2994,0;-1.8182,4.0831,0;-.321,-.3833,0;-1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;1.3597,1.4149,0;-4.3572,7.4106,0;-5.2955,7.0648,0;-4.9992,7.7069,0;-2.6802,5.3641,0;-3.6186,5.0184,0;-1.9417,2.9719,0;-1.0033,3.3177,0;.9521,-1.8113,0;-1.9551,-1.2359,0;2.9122,.4164,0;.8933,2.8253,0;

Duplicates ChEBI193854_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193854_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193854_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193854_s0.sdf

Formula	C₁₀H₁₆O₉
MW	280.23
InChIKey	CVBNMDZMSXYQHT-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	35
Number_Heavy_Atoms	19
Number_Rings	1
Number_Bonds	35
Rotat_Bonds	10
Unbranched_Chain	2
Chiral_Centers	5
ONatoms	9
HB_Donor	4
HB_Acceptor	6
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	-2.8
logP	-3.1074
PSA	142.75
MR	56.3722
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-382.03074
PM7_Total_Energy_ev	-4102.18092
PM7_Electronic_Energy_ev	-25707.35784
PM7_Dipole_Debye	4.01151
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.592
PM7_LUMO_Energy_ev	0.561
PM7_COSMO_Area_square_ang	284.43
PM7_COSMO_Volue_cubic_ang	302.5
PM7_Electron_Affinity_ev	-0.561
PM7_Ionization_Energy_ev	10.592
PM7_Energy_Gap_ev	11.153
PM7_Global_Hardness_ev	5.5765
PM7_Global_Softness_ev	0.17932394871335067
PM7_Chemical_Potential_ev	-5.0155
PM7_Electronigativity_ev	5.0155
PM7_Back_Donation_Energy_ev	-1.394125
PM7_Electrophilicity_ev	2.2554685062315074
OPENEYE_Name	~{O}1-methyl ~{O}3-[[(2~{R},3~{S},4~{S},5~{S},6~{R})-3,4,5,6-tetrahydroxytetrahydropyran-2-yl]methyl] propanedioate
SMILES	C(=O)(CC(=O)OCC1C(C(C(C(O1)O)O)O)O)OC
Canonical_SMILES	COC(=O)CC(=O)OC[C@H]1O[C@@H](O)[C@H]([C@H]([C@@H]1O)O)O
InChI	1/C10H16O9/c1-17-5(11)2-6(12)18-3-4-7(13)8(14)9(15)10(16)19-4/h4,7-10,13-16H,2-3H2,1H3
InChI_3D	1S/C10H16O9/c1-17-5(11)2-6(12)18-3-4-7(13)8(14)9(15)10(16)19-4/h4,7-10,13-16H,2-3H2,1H3/t4-,7-,8+,9+,10-/m1/s1
AuxInfo	1/0/N:8,9,10,6,1,2,4,3,5,7,11,12,15,14,16,17,18,19,13/rA:35cCCCCCCCCCCOOOOOOOOOHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;;s1s2;s6;d1;d2;s6s7;s3;s4;s5;s7;s1s8;s2s10;s3;s4;s5;s6;s7;s8;s8;s8;s9;s9;s10;s10;s14;s15;s16;s17;/rC:-3.4951,6.1296,0;-2.8037,4.2529,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-4.8263,7.2377,0;-3.1494,5.1912,0;-1.4725,3.1448,0;-2.8554,6.8982,0;-3.4435,3.4843,0;0,2.0104,0;1.1236,-1.3417,0;-1.4629,-1.1481,0;2.5912,.7997,0;1.2132,2.441,0;-4.4806,6.2994,0;-1.8182,4.0831,0;-.321,-.3833,0;-1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;1.3597,1.4149,0;-4.3572,7.4106,0;-5.2955,7.0648,0;-4.9992,7.7069,0;-2.6802,5.3641,0;-3.6186,5.0184,0;-1.9417,2.9719,0;-1.0033,3.3177,0;.9521,-1.8113,0;-1.9551,-1.2359,0;2.9122,.4164,0;.8933,2.8253,0;
Duplicates	ChEBI193854_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193854_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193854_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193854_s0.sdf