CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI15847 (5221)

Formula C₉H₁₆O₉

MW 268.22

InChIKey DDXCFDOPXBPUJC-YAQRNVERNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 34

Number_Heavy_Atoms 18

Number_Rings 1

Number_Bonds 34

Rotat_Bonds 11

Unbranched_Chain 2

Chiral_Centers 6

ONatoms 9

HB_Donor 6

HB_Acceptor 7

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 8

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 9

Lipinski_Violations 1

XLogP3 0

XLogP -2.86

logP -3.7516

PSA 156.91

MR 53.0138

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -386.57452

PM7_Total_Energy_ev -3979.21613

PM7_Electronic_Energy_ev -25518.40211

PM7_Dipole_Debye 2.97706

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.678

PM7_LUMO_Energy_ev 0.382

PM7_COSMO_Area_square_ang 255.02

PM7_COSMO_Volue_cubic_ang 289.2

PM7_Electron_Affinity_ev -0.382

PM7_Ionization_Energy_ev 10.678

PM7_Energy_Gap_ev 11.06

PM7_Global_Hardness_ev 5.53

PM7_Global_Softness_ev 0.18083182640144665

PM7_Chemical_Potential_ev -5.148

PM7_Electronigativity_ev 5.148

PM7_Back_Donation_Energy_ev -1.3825

PM7_Electrophilicity_ev 2.3961938517179022

OPENEYE_Name (2~{R})-3-hydroxy-2-[(2~{R},3~{S},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-propanoic acid

SMILES C(=O)(C(CO)OC1C(C(C(C(O1)CO)O)O)O)O

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

InChI 1/C9H16O9/c10-1-3-5(12)6(13)7(14)9(17-3)18-4(2-11)8(15)16/h3-7,9-14H,1-2H2,(H,15,16)/f/h15H

InChI_3D 1S/C9H16O9/c10-1-3-5(12)6(13)7(14)9(17-3)18-4(2-11)8(15)16/h3-7,9-14H,1-2H2,(H,15,16)/t3-,4-,5-,6+,7+,9-/m1/s1

AuxInfo 1/1/N:7,8,5,9,3,2,4,1,6,16,17,14,13,15,10,12,11,18/E:(15,16)/F:7,8,5,9,3,2,4,1,6,16,17,14,13,15,12,10,11,18/rA:34cCCCCCCCCCOOOOOOOOOHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s5;;s1s8;d1;s5s6;s1;s2;s3;s4;s7;s8;s6s9;s2;s3;s4;s5;s6;s7;s7;s8;s8;s9;s12;s13;s14;s15;s16;s17;/rC:2.4973,3.0337,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-1.4725,3.1448,0;.6206,3.7251,0;1.5589,3.3794,0;2.667,2.0482,0;0,2.0104,0;3.2658,3.6734,0;1.1236,-1.3417,0;-1.4629,-1.1481,0;2.5912,.7997,0;-1.8182,4.0831,0;-.3178,4.0708,0;1.2132,2.441,0;-.321,-.3833,0;-1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;1.3597,1.4149,0;-1.9417,2.9719,0;-1.0033,3.3177,0;.7934,4.1943,0;.4477,3.2559,0;1.7318,3.8486,0;3.735,3.5006,0;.9521,-1.8113,0;-1.9551,-1.2359,0;2.9122,.4164,0;-2.311,4.168,0;-.4026,4.5635,0;

Duplicates ChEBI15847;ChEBI62509;ChEBI141585

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/ChEBI15847.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/ChEBI15847.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/ChEBI15847.sdf

Formula	C₉H₁₆O₉
MW	268.22
InChIKey	DDXCFDOPXBPUJC-YAQRNVERNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	34
Number_Heavy_Atoms	18
Number_Rings	1
Number_Bonds	34
Rotat_Bonds	11
Unbranched_Chain	2
Chiral_Centers	6
ONatoms	9
HB_Donor	6
HB_Acceptor	7
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	8
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	9
Lipinski_Violations	1
XLogP3	0
XLogP	-2.86
logP	-3.7516
PSA	156.91
MR	53.0138
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-386.57452
PM7_Total_Energy_ev	-3979.21613
PM7_Electronic_Energy_ev	-25518.40211
PM7_Dipole_Debye	2.97706
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.678
PM7_LUMO_Energy_ev	0.382
PM7_COSMO_Area_square_ang	255.02
PM7_COSMO_Volue_cubic_ang	289.2
PM7_Electron_Affinity_ev	-0.382
PM7_Ionization_Energy_ev	10.678
PM7_Energy_Gap_ev	11.06
PM7_Global_Hardness_ev	5.53
PM7_Global_Softness_ev	0.18083182640144665
PM7_Chemical_Potential_ev	-5.148
PM7_Electronigativity_ev	5.148
PM7_Back_Donation_Energy_ev	-1.3825
PM7_Electrophilicity_ev	2.3961938517179022
OPENEYE_Name	(2~{R})-3-hydroxy-2-[(2~{R},3~{S},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-propanoic acid
SMILES	C(=O)(C(CO)OC1C(C(C(C(O1)CO)O)O)O)O
Canonical_SMILES	OC[C@H]1O[C@H](O[C@@H](C(=O)O)CO)[C@H]([C@H]([C@@H]1O)O)O
InChI	1/C9H16O9/c10-1-3-5(12)6(13)7(14)9(17-3)18-4(2-11)8(15)16/h3-7,9-14H,1-2H2,(H,15,16)/f/h15H
InChI_3D	1S/C9H16O9/c10-1-3-5(12)6(13)7(14)9(17-3)18-4(2-11)8(15)16/h3-7,9-14H,1-2H2,(H,15,16)/t3-,4-,5-,6+,7+,9-/m1/s1
AuxInfo	1/1/N:7,8,5,9,3,2,4,1,6,16,17,14,13,15,10,12,11,18/E:(15,16)/F:7,8,5,9,3,2,4,1,6,16,17,14,13,15,12,10,11,18/rA:34cCCCCCCCCCOOOOOOOOOHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s5;;s1s8;d1;s5s6;s1;s2;s3;s4;s7;s8;s6s9;s2;s3;s4;s5;s6;s7;s7;s8;s8;s9;s12;s13;s14;s15;s16;s17;/rC:2.4973,3.0337,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-1.4725,3.1448,0;.6206,3.7251,0;1.5589,3.3794,0;2.667,2.0482,0;0,2.0104,0;3.2658,3.6734,0;1.1236,-1.3417,0;-1.4629,-1.1481,0;2.5912,.7997,0;-1.8182,4.0831,0;-.3178,4.0708,0;1.2132,2.441,0;-.321,-.3833,0;-1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;1.3597,1.4149,0;-1.9417,2.9719,0;-1.0033,3.3177,0;.7934,4.1943,0;.4477,3.2559,0;1.7318,3.8486,0;3.735,3.5006,0;.9521,-1.8113,0;-1.9551,-1.2359,0;2.9122,.4164,0;-2.311,4.168,0;-.4026,4.5635,0;
Duplicates	ChEBI15847;ChEBI62509;ChEBI141585
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/ChEBI15847.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/ChEBI15847.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/ChEBI15847.sdf