CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI185122_s0 (99783)

Formula C₁₅H₁₆O₉

MW 340.29

InChIKey LQHTWWXFHZISHG-UYBDAZJANA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 40

Number_Heavy_Atoms 24

Number_Rings 3

Number_Bonds 42

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 7

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 -1.04

logP -1.4036

PSA 146.05

MR 74.9482

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -297.70041

PM7_Total_Energy_ev -4713.63146

PM7_Electronic_Energy_ev -34832.33764

PM7_Dipole_Debye 2.78193

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.688

PM7_LUMO_Energy_ev -0.393

PM7_COSMO_Area_square_ang 306.53

PM7_COSMO_Volue_cubic_ang 367.94

PM7_Electron_Affinity_ev 0.393

PM7_Ionization_Energy_ev 9.688

PM7_Energy_Gap_ev 9.295

PM7_Global_Hardness_ev 4.6475

PM7_Global_Softness_ev 0.2151694459386767

PM7_Chemical_Potential_ev -5.0405

PM7_Electronigativity_ev 5.0405

PM7_Back_Donation_Energy_ev -1.161875

PM7_Electrophilicity_ev 2.7333663528778915

OPENEYE_Name (2~{S},3~{S},4~{R},5~{S},6~{R})-6-[2-[(2~{S},3~{R})-3-formyloxiran-2-yl]phenoxy]-3,4,5-trihydroxy-tetrahydropyran-2-carboxylic acid

SMILES c1ccc(c(c1)C2C(O2)C=O)OC3C(C(C(C(O3)C(=O)O)O)O)O

Canonical_SMILES O=C[C@@H]1O[C@H]1c1ccccc1O[C@H]1O[C@H](C(=O)O)[C@H]([C@H]([C@@H]1O)O)O

InChI 1/C15H16O9/c16-5-8-12(22-8)6-3-1-2-4-7(6)23-15-11(19)9(17)10(18)13(24-15)14(20)21/h1-5,8-13,15,17-19H,(H,20,21)/f/h20H

InChI_3D 1S/C15H16O9/c16-5-8-12(22-8)6-3-1-2-4-7(6)23-15-11(19)9(17)10(18)13(24-15)14(20)21/h1-5,8-13,15,17-19H,(H,20,21)/t8-,9+,10-,11-,12-,13-,15-/m0/s1

AuxInfo 1/1/N:1,2,3,4,7,5,6,10,13,12,14,9,11,8,15,16,22,21,23,17,20,18,24,19/E:(20,21)/F:1,2,3,4,7,5,6,10,13,12,14,9,11,8,15,16,22,21,23,20,17,18,24,19/rA:40cCCCCCCCCCCCCCCCOOOOOOOOOHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;s5;s7s9;s8;s11;s12;s13;s14;d7;d8;s9s10;s11s15;s8;s12;s13;s14;s6s15;s1;s2;s3;s4;s7;s9;s10;s11;s12;s13;s14;s15;s20;s21;s22;s23;/rC:4.1799,2.9521,0;3.8369,2.0128,0;3.5424,3.7226,0;2.8463,1.8421,0;2.5517,3.5519,0;2.1987,2.6108,0;.0687,5.0108,0;-1.2132,2.441,0;1.9143,4.3224,0;1.0521,4.8289,0;-.8675,1.5027,0;-.8675,.4975,0;;.8675,.4975,0;.8675,1.5027,0;-.2655,5.9533,0;-.5734,3.2096,0;1.0433,3.8271,0;0,2.0104,0;-2.1987,2.6108,0;-1.4629,-1.1481,0;1.1236,-1.3417,0;1.8525,.6702,0;1.2132,2.441,0;4.6727,3.037,0;4.1574,1.6289,0;3.7159,4.1915,0;2.6748,1.3724,0;-.2558,4.6305,0;2.2384,4.703,0;1.2268,5.2974,0;-1.3597,1.4149,0;-1.36,.5838,0;-.321,-.3833,0;1.0376,.0273,0;1.3597,1.4149,0;-2.3716,3.08,0;-1.9551,-1.2359,0;.9521,-1.8113,0;2.1735,.2869,0;

Duplicates ChEBI185122_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185000-0000185249/ChEBI185122_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185000-0000185249/ChEBI185122_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185000-0000185249/ChEBI185122_s0.sdf

Formula	C₁₅H₁₆O₉
MW	340.29
InChIKey	LQHTWWXFHZISHG-UYBDAZJANA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	40
Number_Heavy_Atoms	24
Number_Rings	3
Number_Bonds	42
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	7
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	-1.04
logP	-1.4036
PSA	146.05
MR	74.9482
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-297.70041
PM7_Total_Energy_ev	-4713.63146
PM7_Electronic_Energy_ev	-34832.33764
PM7_Dipole_Debye	2.78193
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.688
PM7_LUMO_Energy_ev	-0.393
PM7_COSMO_Area_square_ang	306.53
PM7_COSMO_Volue_cubic_ang	367.94
PM7_Electron_Affinity_ev	0.393
PM7_Ionization_Energy_ev	9.688
PM7_Energy_Gap_ev	9.295
PM7_Global_Hardness_ev	4.6475
PM7_Global_Softness_ev	0.2151694459386767
PM7_Chemical_Potential_ev	-5.0405
PM7_Electronigativity_ev	5.0405
PM7_Back_Donation_Energy_ev	-1.161875
PM7_Electrophilicity_ev	2.7333663528778915
OPENEYE_Name	(2~{S},3~{S},4~{R},5~{S},6~{R})-6-[2-[(2~{S},3~{R})-3-formyloxiran-2-yl]phenoxy]-3,4,5-trihydroxy-tetrahydropyran-2-carboxylic acid
SMILES	c1ccc(c(c1)C2C(O2)C=O)OC3C(C(C(C(O3)C(=O)O)O)O)O
Canonical_SMILES	O=C[C@@H]1O[C@H]1c1ccccc1O[C@H]1O[C@H](C(=O)O)[C@H]([C@H]([C@@H]1O)O)O
InChI	1/C15H16O9/c16-5-8-12(22-8)6-3-1-2-4-7(6)23-15-11(19)9(17)10(18)13(24-15)14(20)21/h1-5,8-13,15,17-19H,(H,20,21)/f/h20H
InChI_3D	1S/C15H16O9/c16-5-8-12(22-8)6-3-1-2-4-7(6)23-15-11(19)9(17)10(18)13(24-15)14(20)21/h1-5,8-13,15,17-19H,(H,20,21)/t8-,9+,10-,11-,12-,13-,15-/m0/s1
AuxInfo	1/1/N:1,2,3,4,7,5,6,10,13,12,14,9,11,8,15,16,22,21,23,17,20,18,24,19/E:(20,21)/F:1,2,3,4,7,5,6,10,13,12,14,9,11,8,15,16,22,21,23,20,17,18,24,19/rA:40cCCCCCCCCCCCCCCCOOOOOOOOOHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;s5;s7s9;s8;s11;s12;s13;s14;d7;d8;s9s10;s11s15;s8;s12;s13;s14;s6s15;s1;s2;s3;s4;s7;s9;s10;s11;s12;s13;s14;s15;s20;s21;s22;s23;/rC:4.1799,2.9521,0;3.8369,2.0128,0;3.5424,3.7226,0;2.8463,1.8421,0;2.5517,3.5519,0;2.1987,2.6108,0;.0687,5.0108,0;-1.2132,2.441,0;1.9143,4.3224,0;1.0521,4.8289,0;-.8675,1.5027,0;-.8675,.4975,0;;.8675,.4975,0;.8675,1.5027,0;-.2655,5.9533,0;-.5734,3.2096,0;1.0433,3.8271,0;0,2.0104,0;-2.1987,2.6108,0;-1.4629,-1.1481,0;1.1236,-1.3417,0;1.8525,.6702,0;1.2132,2.441,0;4.6727,3.037,0;4.1574,1.6289,0;3.7159,4.1915,0;2.6748,1.3724,0;-.2558,4.6305,0;2.2384,4.703,0;1.2268,5.2974,0;-1.3597,1.4149,0;-1.36,.5838,0;-.321,-.3833,0;1.0376,.0273,0;1.3597,1.4149,0;-2.3716,3.08,0;-1.9551,-1.2359,0;.9521,-1.8113,0;2.1735,.2869,0;
Duplicates	ChEBI185122_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185000-0000185249/ChEBI185122_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185000-0000185249/ChEBI185122_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185000-0000185249/ChEBI185122_s0.sdf