CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI193856_s0 (107181)

Formula C₁₀H₁₆O₉

MW 280.23

InChIKey XHBNGIHZUGLAMW-OLRROFMTNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 35

Number_Heavy_Atoms 19

Number_Rings 1

Number_Bonds 35

Rotat_Bonds 11

Unbranched_Chain 4

Chiral_Centers 5

ONatoms 9

HB_Donor 5

HB_Acceptor 7

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP -2.37

logP -2.24

PSA 153.75

MR 57.269

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -385.89332

PM7_Total_Energy_ev -4102.25082

PM7_Electronic_Energy_ev -26438.87078

PM7_Dipole_Debye 2.17923

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.583

PM7_LUMO_Energy_ev 0.317

PM7_COSMO_Area_square_ang 275.58

PM7_COSMO_Volue_cubic_ang 307.17

PM7_Electron_Affinity_ev -0.317

PM7_Ionization_Energy_ev 10.583

PM7_Energy_Gap_ev 10.9

PM7_Global_Hardness_ev 5.45

PM7_Global_Softness_ev 0.1834862385321101

PM7_Chemical_Potential_ev -5.133

PM7_Electronigativity_ev 5.133

PM7_Back_Donation_Energy_ev -1.3625

PM7_Electrophilicity_ev 2.4172191743119265

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

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

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

InChI 1/C10H16O9/c11-4(12)2-1-3-18-10-7(15)5(13)6(14)8(19-10)9(16)17/h5-8,10,13-15H,1-3H2,(H,11,12)(H,16,17)/f/h11,16H

InChI_3D 1S/C10H16O9/c11-4(12)2-1-3-18-10-7(15)5(13)6(14)8(19-10)9(16)17/h5-8,10,13-15H,1-3H2,(H,11,12)(H,16,17)/t5-,6+,7+,8+,10+/m1/s1

AuxInfo 1/1/N:9,8,10,2,5,4,6,3,1,7,12,15,17,16,18,11,14,19,13/E:(11,12)(16,17)/F:9,8,10,2,5,4,6,3,1,7,15,12,17,16,18,14,11,19,13/rA:35cCCCCCCCCCCOOOOOOOOOHHHHHHHHHHHHHHHH/rB:;s1;s3;s4;s5;s6;s2;s8;s9;d1;d2;s3s7;s1;s2;s4;s5;s6;s7s10;s3;s4;s5;s6;s7;s8;s8;s9;s9;s10;s10;s14;s15;s16;s17;s18;/rC:-1.2132,2.441,0;2.5961,6.1944,0;-.8675,1.5027,0;-.8675,.4975,0;;.8675,.4975,0;.8675,1.5027,0;2.2504,5.2561,0;1.9046,4.3177,0;1.5589,3.3794,0;-.5734,3.2096,0;3.5816,6.3642,0;0,2.0104,0;-2.1987,2.6108,0;1.9563,6.963,0;-1.4629,-1.1481,0;1.1236,-1.3417,0;2.5912,.7997,0;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;2.7195,5.0832,0;1.7812,5.4289,0;2.3738,4.1449,0;1.4355,4.4906,0;2.0281,3.2065,0;1.0898,3.5522,0;-2.3716,3.08,0;2.1292,7.4321,0;-1.9551,-1.2359,0;.9521,-1.8113,0;2.9122,.4164,0;

Duplicates ChEBI193856_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193856_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193856_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193856_s0.sdf

Formula	C₁₀H₁₆O₉
MW	280.23
InChIKey	XHBNGIHZUGLAMW-OLRROFMTNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	35
Number_Heavy_Atoms	19
Number_Rings	1
Number_Bonds	35
Rotat_Bonds	11
Unbranched_Chain	4
Chiral_Centers	5
ONatoms	9
HB_Donor	5
HB_Acceptor	7
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	-2.37
logP	-2.24
PSA	153.75
MR	57.269
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-385.89332
PM7_Total_Energy_ev	-4102.25082
PM7_Electronic_Energy_ev	-26438.87078
PM7_Dipole_Debye	2.17923
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.583
PM7_LUMO_Energy_ev	0.317
PM7_COSMO_Area_square_ang	275.58
PM7_COSMO_Volue_cubic_ang	307.17
PM7_Electron_Affinity_ev	-0.317
PM7_Ionization_Energy_ev	10.583
PM7_Energy_Gap_ev	10.9
PM7_Global_Hardness_ev	5.45
PM7_Global_Softness_ev	0.1834862385321101
PM7_Chemical_Potential_ev	-5.133
PM7_Electronigativity_ev	5.133
PM7_Back_Donation_Energy_ev	-1.3625
PM7_Electrophilicity_ev	2.4172191743119265
OPENEYE_Name	(2~{S},3~{S},4~{R},5~{S},6~{S})-6-(3-carboxypropoxy)-3,4,5-trihydroxy-tetrahydropyran-2-carboxylic acid
SMILES	C(=O)(C1C(C(C(C(O1)OCCCC(=O)O)O)O)O)O
Canonical_SMILES	OC(=O)CCCO[C@H]1O[C@H](C(=O)O)[C@H]([C@H]([C@@H]1O)O)O
InChI	1/C10H16O9/c11-4(12)2-1-3-18-10-7(15)5(13)6(14)8(19-10)9(16)17/h5-8,10,13-15H,1-3H2,(H,11,12)(H,16,17)/f/h11,16H
InChI_3D	1S/C10H16O9/c11-4(12)2-1-3-18-10-7(15)5(13)6(14)8(19-10)9(16)17/h5-8,10,13-15H,1-3H2,(H,11,12)(H,16,17)/t5-,6+,7+,8+,10+/m1/s1
AuxInfo	1/1/N:9,8,10,2,5,4,6,3,1,7,12,15,17,16,18,11,14,19,13/E:(11,12)(16,17)/F:9,8,10,2,5,4,6,3,1,7,15,12,17,16,18,14,11,19,13/rA:35cCCCCCCCCCCOOOOOOOOOHHHHHHHHHHHHHHHH/rB:;s1;s3;s4;s5;s6;s2;s8;s9;d1;d2;s3s7;s1;s2;s4;s5;s6;s7s10;s3;s4;s5;s6;s7;s8;s8;s9;s9;s10;s10;s14;s15;s16;s17;s18;/rC:-1.2132,2.441,0;2.5961,6.1944,0;-.8675,1.5027,0;-.8675,.4975,0;;.8675,.4975,0;.8675,1.5027,0;2.2504,5.2561,0;1.9046,4.3177,0;1.5589,3.3794,0;-.5734,3.2096,0;3.5816,6.3642,0;0,2.0104,0;-2.1987,2.6108,0;1.9563,6.963,0;-1.4629,-1.1481,0;1.1236,-1.3417,0;2.5912,.7997,0;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;2.7195,5.0832,0;1.7812,5.4289,0;2.3738,4.1449,0;1.4355,4.4906,0;2.0281,3.2065,0;1.0898,3.5522,0;-2.3716,3.08,0;2.1292,7.4321,0;-1.9551,-1.2359,0;.9521,-1.8113,0;2.9122,.4164,0;
Duplicates	ChEBI193856_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193856_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193856_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193856_s0.sdf