CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI184518_s0 (99223)

Formula C₁₄H₁₄O₈

MW 310.26

InChIKey GYDPMINHDSRAIQ-GPQMBLKYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 36

Number_Heavy_Atoms 22

Number_Rings 3

Number_Bonds 38

Rotat_Bonds 7

Unbranched_Chain 1

Chiral_Centers 5

ONatoms 8

HB_Donor 4

HB_Acceptor 5

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 0.08

logP -0.2962

PSA 129.59

MR 70.9692

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -272.93023

PM7_Total_Energy_ev -4269.51424

PM7_Electronic_Energy_ev -29539.40562

PM7_Dipole_Debye 2.2442

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.772

PM7_LUMO_Energy_ev -0.326

PM7_COSMO_Area_square_ang 291.74

PM7_COSMO_Volue_cubic_ang 331.4

PM7_Electron_Affinity_ev 0.326

PM7_Ionization_Energy_ev 8.772

PM7_Energy_Gap_ev 8.446

PM7_Global_Hardness_ev 4.223

PM7_Global_Softness_ev 0.23679848448969926

PM7_Chemical_Potential_ev -4.549

PM7_Electronigativity_ev 4.549

PM7_Back_Donation_Energy_ev -1.05575

PM7_Electrophilicity_ev 2.4500829978688135

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

SMILES c1cc2c(cco2)c(c1)OC3C(C(C(C(O3)C(=O)O)O)O)O

Canonical_SMILES OC(=O)[C@H]1O[C@H](Oc2cccc3c2cco3)[C@H]([C@@H]([C@@H]1O)O)O

InChI 1/C14H14O8/c15-9-10(16)12(13(18)19)22-14(11(9)17)21-8-3-1-2-7-6(8)4-5-20-7/h1-5,9-12,14-17H,(H,18,19)/f/h18H

InChI_3D 1S/C14H14O8/c15-9-10(16)12(13(18)19)22-14(11(9)17)21-8-3-1-2-7-6(8)4-5-20-7/h1-5,9-12,14-17H,(H,18,19)/t9-,10+,11+,12+,14+/m1/s1

AuxInfo 1/1/N:1,2,3,4,5,6,7,8,12,11,13,10,9,14,20,19,21,15,18,16,22,17/E:(18,19)/F:1,2,3,4,5,6,7,8,12,11,13,10,9,14,20,19,21,18,15,16,22,17/rA:36cCCCCCCCCCCCCCCOOOOOOOOHHHHHHHHHHHHHH/rB:d1;s1;;d4;s4;s2d6;d3s6;;s9;s10;s11;s12;s13;d9;s5s7;s10s14;s9;s11;s12;s13;s8s14;s1;s2;s3;s4;s5;s10;s11;s12;s13;s14;s18;s19;s20;s21;/rC:0,1.0058,0;.868,1.5138,0;;2.6938,-.3125,0;3.2858,.5023,0;1.736,-.0012,0;1.736,1.0058,0;.868,-.4978,0;1.2782,-3.8892,0;.2949,-3.7073,0;-.6958,-3.8775,0;-1.333,-3.1067,0;-.9895,-2.1675,0;.0012,-1.9973,0;1.9274,-3.1286,0;2.6938,1.3169,0;.6484,-2.7664,0;1.6123,-4.8317,0;-2.2169,-4.7428,0;-2.8455,-2.2264,0;-.986,-1.1675,0;.8675,-1.4978,0;-.4337,1.2545,0;.868,2.0138,0;-.4327,-.2506,0;2.8483,-.788,0;3.7858,.5023,0;.2916,-4.2073,0;-.5274,-4.3482,0;-1.6565,-3.488,0;-1.4817,-2.0794,0;-.1686,-1.5271,0;2.104,-4.9227,0;-2.2201,-5.2427,0;-3.2794,-2.4749,0;-1.4182,-.916,0;

Duplicates ChEBI184518_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184518_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184518_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184518_s0.sdf

Formula	C₁₄H₁₄O₈
MW	310.26
InChIKey	GYDPMINHDSRAIQ-GPQMBLKYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	36
Number_Heavy_Atoms	22
Number_Rings	3
Number_Bonds	38
Rotat_Bonds	7
Unbranched_Chain	1
Chiral_Centers	5
ONatoms	8
HB_Donor	4
HB_Acceptor	5
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	0.08
logP	-0.2962
PSA	129.59
MR	70.9692
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-272.93023
PM7_Total_Energy_ev	-4269.51424
PM7_Electronic_Energy_ev	-29539.40562
PM7_Dipole_Debye	2.2442
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.772
PM7_LUMO_Energy_ev	-0.326
PM7_COSMO_Area_square_ang	291.74
PM7_COSMO_Volue_cubic_ang	331.4
PM7_Electron_Affinity_ev	0.326
PM7_Ionization_Energy_ev	8.772
PM7_Energy_Gap_ev	8.446
PM7_Global_Hardness_ev	4.223
PM7_Global_Softness_ev	0.23679848448969926
PM7_Chemical_Potential_ev	-4.549
PM7_Electronigativity_ev	4.549
PM7_Back_Donation_Energy_ev	-1.05575
PM7_Electrophilicity_ev	2.4500829978688135
OPENEYE_Name	(2~{S},3~{S},4~{R},5~{S},6~{R})-6-(benzofuran-4-yloxy)-3,4,5-trihydroxy-tetrahydropyran-2-carboxylic acid
SMILES	c1cc2c(cco2)c(c1)OC3C(C(C(C(O3)C(=O)O)O)O)O
Canonical_SMILES	OC(=O)[C@H]1O[C@H](Oc2cccc3c2cco3)[C@H]([C@@H]([C@@H]1O)O)O
InChI	1/C14H14O8/c15-9-10(16)12(13(18)19)22-14(11(9)17)21-8-3-1-2-7-6(8)4-5-20-7/h1-5,9-12,14-17H,(H,18,19)/f/h18H
InChI_3D	1S/C14H14O8/c15-9-10(16)12(13(18)19)22-14(11(9)17)21-8-3-1-2-7-6(8)4-5-20-7/h1-5,9-12,14-17H,(H,18,19)/t9-,10+,11+,12+,14+/m1/s1
AuxInfo	1/1/N:1,2,3,4,5,6,7,8,12,11,13,10,9,14,20,19,21,15,18,16,22,17/E:(18,19)/F:1,2,3,4,5,6,7,8,12,11,13,10,9,14,20,19,21,18,15,16,22,17/rA:36cCCCCCCCCCCCCCCOOOOOOOOHHHHHHHHHHHHHH/rB:d1;s1;;d4;s4;s2d6;d3s6;;s9;s10;s11;s12;s13;d9;s5s7;s10s14;s9;s11;s12;s13;s8s14;s1;s2;s3;s4;s5;s10;s11;s12;s13;s14;s18;s19;s20;s21;/rC:0,1.0058,0;.868,1.5138,0;;2.6938,-.3125,0;3.2858,.5023,0;1.736,-.0012,0;1.736,1.0058,0;.868,-.4978,0;1.2782,-3.8892,0;.2949,-3.7073,0;-.6958,-3.8775,0;-1.333,-3.1067,0;-.9895,-2.1675,0;.0012,-1.9973,0;1.9274,-3.1286,0;2.6938,1.3169,0;.6484,-2.7664,0;1.6123,-4.8317,0;-2.2169,-4.7428,0;-2.8455,-2.2264,0;-.986,-1.1675,0;.8675,-1.4978,0;-.4337,1.2545,0;.868,2.0138,0;-.4327,-.2506,0;2.8483,-.788,0;3.7858,.5023,0;.2916,-4.2073,0;-.5274,-4.3482,0;-1.6565,-3.488,0;-1.4817,-2.0794,0;-.1686,-1.5271,0;2.104,-4.9227,0;-2.2201,-5.2427,0;-3.2794,-2.4749,0;-1.4182,-.916,0;
Duplicates	ChEBI184518_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184518_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184518_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184518_s0.sdf