CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI190911_s0 (104794)

Formula C₁₁H₁₈O₁₀

MW 310.26

InChIKey FPMYMXMFCSWJAE-CUNFQGHENA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 39

Number_Heavy_Atoms 21

Number_Rings 1

Number_Bonds 39

Rotat_Bonds 12

Unbranched_Chain 2

Chiral_Centers 6

ONatoms 10

HB_Donor 6

HB_Acceptor 8

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 8

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 10

Lipinski_Violations 1

XLogP3 0

XLogP -2.66

logP -3.0216

PSA 173.98

MR 62.9778

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -434.45124

PM7_Total_Energy_ev -4547.50362

PM7_Electronic_Energy_ev -32211.88026

PM7_Dipole_Debye 5.26398

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.56

PM7_LUMO_Energy_ev 0.347

PM7_COSMO_Area_square_ang 281.98

PM7_COSMO_Volue_cubic_ang 342.14

PM7_Electron_Affinity_ev -0.347

PM7_Ionization_Energy_ev 10.56

PM7_Energy_Gap_ev 10.907

PM7_Global_Hardness_ev 5.4535

PM7_Global_Softness_ev 0.18336847895846703

PM7_Chemical_Potential_ev -5.1065

PM7_Electronigativity_ev 5.1065

PM7_Back_Donation_Energy_ev -1.363375

PM7_Electrophilicity_ev 2.390789607591455

OPENEYE_Name (2~{S},3~{S},4~{R},5~{S},6~{S})-6-[(2~{S})-2-carboxy-3-hydroxy-2-methyl-propoxy]-3,4,5-trihydroxy-tetrahydropyran-2-carboxylic acid

SMILES C(=O)(C1C(C(C(C(O1)OCC(C(=O)O)(C)CO)O)O)O)O

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

InChI 1/C11H18O10/c1-11(2-12,10(18)19)3-20-9-6(15)4(13)5(14)7(21-9)8(16)17/h4-7,9,12-15H,2-3H2,1H3,(H,16,17)(H,18,19)/f/h16,18H

InChI_3D 1S/C11H18O10/c1-11(2-12,10(18)19)3-20-9-6(15)4(13)5(14)7(21-9)8(16)17/h4-7,9,12-15H,2-3H2,1H3,(H,16,17)(H,18,19)/t4-,5+,6+,7+,9+,11+/m1/s1

AuxInfo 1/1/N:8,9,10,5,4,6,3,1,7,2,11,20,18,17,19,12,15,13,16,21,14/E:(16,17)(18,19)/F:8,9,10,5,4,6,3,1,7,2,11,20,18,17,19,15,12,16,13,21,14/rA:39cCCCCCCCCCCCOOOOOOOOOOHHHHHHHHHHHHHHHHHH/rB:;s1;s3;s4;s5;s6;;;;s2s8s9s10;d1;d2;s3s7;s1;s2;s4;s5;s6;s9;s7s10;s3;s4;s5;s6;s7;s8;s8;s8;s9;s9;s10;s10;s15;s16;s17;s18;s19;s20;/rC:-1.2132,2.441,0;.9663,4.6634,0;-.8675,1.5027,0;-.8675,.4975,0;;.8675,.4975,0;.8675,1.5027,0;2.843,3.972,0;2.2504,5.2561,0;1.5589,3.3794,0;1.9046,4.3177,0;-.5734,3.2096,0;.7965,5.6489,0;0,2.0104,0;-2.1987,2.6108,0;.1977,4.0237,0;-1.4629,-1.1481,0;1.1236,-1.3417,0;2.5912,.7997,0;2.5961,6.1944,0;1.2132,2.441,0;-1.3597,1.4149,0;-1.36,.5838,0;-.321,-.3833,0;1.0376,.0273,0;1.3597,1.4149,0;2.6701,3.5028,0;3.0158,4.4412,0;3.3122,3.7991,0;1.7812,5.4289,0;2.7195,5.0832,0;2.0281,3.2065,0;1.0898,3.5522,0;-2.3716,3.08,0;-.2714,4.1965,0;-1.9551,-1.2359,0;.9521,-1.8113,0;2.9122,.4164,0;2.2762,6.5787,0;

Duplicates ChEBI190911_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190911_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190911_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190911_s0.sdf

Formula	C₁₁H₁₈O₁₀
MW	310.26
InChIKey	FPMYMXMFCSWJAE-CUNFQGHENA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	39
Number_Heavy_Atoms	21
Number_Rings	1
Number_Bonds	39
Rotat_Bonds	12
Unbranched_Chain	2
Chiral_Centers	6
ONatoms	10
HB_Donor	6
HB_Acceptor	8
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	8
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	10
Lipinski_Violations	1
XLogP3	0
XLogP	-2.66
logP	-3.0216
PSA	173.98
MR	62.9778
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-434.45124
PM7_Total_Energy_ev	-4547.50362
PM7_Electronic_Energy_ev	-32211.88026
PM7_Dipole_Debye	5.26398
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.56
PM7_LUMO_Energy_ev	0.347
PM7_COSMO_Area_square_ang	281.98
PM7_COSMO_Volue_cubic_ang	342.14
PM7_Electron_Affinity_ev	-0.347
PM7_Ionization_Energy_ev	10.56
PM7_Energy_Gap_ev	10.907
PM7_Global_Hardness_ev	5.4535
PM7_Global_Softness_ev	0.18336847895846703
PM7_Chemical_Potential_ev	-5.1065
PM7_Electronigativity_ev	5.1065
PM7_Back_Donation_Energy_ev	-1.363375
PM7_Electrophilicity_ev	2.390789607591455
OPENEYE_Name	(2~{S},3~{S},4~{R},5~{S},6~{S})-6-[(2~{S})-2-carboxy-3-hydroxy-2-methyl-propoxy]-3,4,5-trihydroxy-tetrahydropyran-2-carboxylic acid
SMILES	C(=O)(C1C(C(C(C(O1)OCC(C(=O)O)(C)CO)O)O)O)O
Canonical_SMILES	OC[C@](C(=O)O)(CO[C@H]1O[C@H](C(=O)O)[C@H]([C@H]([C@@H]1O)O)O)C
InChI	1/C11H18O10/c1-11(2-12,10(18)19)3-20-9-6(15)4(13)5(14)7(21-9)8(16)17/h4-7,9,12-15H,2-3H2,1H3,(H,16,17)(H,18,19)/f/h16,18H
InChI_3D	1S/C11H18O10/c1-11(2-12,10(18)19)3-20-9-6(15)4(13)5(14)7(21-9)8(16)17/h4-7,9,12-15H,2-3H2,1H3,(H,16,17)(H,18,19)/t4-,5+,6+,7+,9+,11+/m1/s1
AuxInfo	1/1/N:8,9,10,5,4,6,3,1,7,2,11,20,18,17,19,12,15,13,16,21,14/E:(16,17)(18,19)/F:8,9,10,5,4,6,3,1,7,2,11,20,18,17,19,15,12,16,13,21,14/rA:39cCCCCCCCCCCCOOOOOOOOOOHHHHHHHHHHHHHHHHHH/rB:;s1;s3;s4;s5;s6;;;;s2s8s9s10;d1;d2;s3s7;s1;s2;s4;s5;s6;s9;s7s10;s3;s4;s5;s6;s7;s8;s8;s8;s9;s9;s10;s10;s15;s16;s17;s18;s19;s20;/rC:-1.2132,2.441,0;.9663,4.6634,0;-.8675,1.5027,0;-.8675,.4975,0;;.8675,.4975,0;.8675,1.5027,0;2.843,3.972,0;2.2504,5.2561,0;1.5589,3.3794,0;1.9046,4.3177,0;-.5734,3.2096,0;.7965,5.6489,0;0,2.0104,0;-2.1987,2.6108,0;.1977,4.0237,0;-1.4629,-1.1481,0;1.1236,-1.3417,0;2.5912,.7997,0;2.5961,6.1944,0;1.2132,2.441,0;-1.3597,1.4149,0;-1.36,.5838,0;-.321,-.3833,0;1.0376,.0273,0;1.3597,1.4149,0;2.6701,3.5028,0;3.0158,4.4412,0;3.3122,3.7991,0;1.7812,5.4289,0;2.7195,5.0832,0;2.0281,3.2065,0;1.0898,3.5522,0;-2.3716,3.08,0;-.2714,4.1965,0;-1.9551,-1.2359,0;.9521,-1.8113,0;2.9122,.4164,0;2.2762,6.5787,0;
Duplicates	ChEBI190911_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190911_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190911_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190911_s0.sdf