CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI184888_s0 (99574)

Formula C₁₄H₁₆O₁₀

MW 344.27

InChIKey SOKKQMPCIJPSGH-AVPLDXOJNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 40

Number_Heavy_Atoms 24

Number_Rings 2

Number_Bonds 41

Rotat_Bonds 11

Unbranched_Chain 1

Chiral_Centers 5

ONatoms 10

HB_Donor 6

HB_Acceptor 8

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 10

Lipinski_Violations 1

XLogP3 0

XLogP -1.72

logP -1.7097

PSA 173.98

MR 74.765

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -397.29432

PM7_Total_Energy_ev -4888.46379

PM7_Electronic_Energy_ev -34246.15835

PM7_Dipole_Debye 2.68346

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.473

PM7_LUMO_Energy_ev -0.643

PM7_COSMO_Area_square_ang 321.61

PM7_COSMO_Volue_cubic_ang 365.62

PM7_Electron_Affinity_ev 0.643

PM7_Ionization_Energy_ev 9.473

PM7_Energy_Gap_ev 8.83

PM7_Global_Hardness_ev 4.415

PM7_Global_Softness_ev 0.22650056625141562

PM7_Chemical_Potential_ev -5.058

PM7_Electronigativity_ev 5.058

PM7_Back_Donation_Energy_ev -1.10375

PM7_Electrophilicity_ev 2.897323216308041

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

SMILES c1cc(c(cc1CC(=O)O)O)OC2C(C(C(C(O2)C(=O)O)O)O)O

Canonical_SMILES OC(=O)Cc1ccc(c(c1)O)O[C@@H]1O[C@H](C(=O)O)[C@H]([C@@H]([C@@H]1O)O)O

InChI 1/C14H16O10/c15-6-3-5(4-8(16)17)1-2-7(6)23-14-11(20)9(18)10(19)12(24-14)13(21)22/h1-3,9-12,14-15,18-20H,4H2,(H,16,17)(H,21,22)/f/h16,21H

InChI_3D 1S/C14H16O10/c15-6-3-5(4-8(16)17)1-2-7(6)23-14-11(20)9(18)10(19)12(24-14)13(21)22/h1-3,9-12,14-15,18-20H,4H2,(H,16,17)(H,21,22)/t9-,10-,11-,12-,14+/m0/s1

AuxInfo 1/1/N:1,2,3,14,4,6,5,8,11,10,12,9,7,13,18,16,20,22,21,23,15,19,24,17/E:(16,17)(21,22)/F:1,2,3,14,4,6,5,8,11,10,12,9,7,13,18,20,16,22,21,23,19,15,24,17/rA:40cCCCCCCCCCCCCCCOOOOOOOOOOHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;;;s7;s9;s10;s11;s12;s4s8;d7;d8;s9s13;s6;s7;s8;s10;s11;s12;s5s13;s1;s2;s3;s9;s10;s11;s12;s13;s14;s14;s18;s19;s20;s21;s22;s23;/rC:3.825,2.0061,0;2.8395,1.8364,0;3.5354,3.7169,0;4.1762,2.9424,0;2.1987,2.6108,0;2.5434,3.555,0;-1.2132,2.441,0;6.1487,3.2733,0;-.8675,1.5027,0;-.8675,.4975,0;;.8675,.4975,0;.8675,1.5027,0;5.1625,3.1078,0;-.5734,3.2096,0;6.7851,2.5019,0;0,2.0104,0;1.9059,4.3255,0;-2.1987,2.6108,0;6.4985,4.2101,0;-1.4629,-1.1481,0;1.1236,-1.3417,0;1.8525,.6702,0;1.2132,2.441,0;4.1438,1.6209,0;2.666,1.3674,0;3.7111,4.185,0;-1.3597,1.4149,0;-1.36,.5838,0;-.321,-.3833,0;1.0376,.0273,0;1.3597,1.4149,0;5.0797,3.601,0;5.2452,2.6147,0;1.4129,4.242,0;-2.3716,3.08,0;6.9916,4.2928,0;-1.9551,-1.2359,0;.9521,-1.8113,0;2.1735,.2869,0;

Duplicates ChEBI184888_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184888_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184888_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184888_s0.sdf

Formula	C₁₄H₁₆O₁₀
MW	344.27
InChIKey	SOKKQMPCIJPSGH-AVPLDXOJNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	40
Number_Heavy_Atoms	24
Number_Rings	2
Number_Bonds	41
Rotat_Bonds	11
Unbranched_Chain	1
Chiral_Centers	5
ONatoms	10
HB_Donor	6
HB_Acceptor	8
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	10
Lipinski_Violations	1
XLogP3	0
XLogP	-1.72
logP	-1.7097
PSA	173.98
MR	74.765
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-397.29432
PM7_Total_Energy_ev	-4888.46379
PM7_Electronic_Energy_ev	-34246.15835
PM7_Dipole_Debye	2.68346
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.473
PM7_LUMO_Energy_ev	-0.643
PM7_COSMO_Area_square_ang	321.61
PM7_COSMO_Volue_cubic_ang	365.62
PM7_Electron_Affinity_ev	0.643
PM7_Ionization_Energy_ev	9.473
PM7_Energy_Gap_ev	8.83
PM7_Global_Hardness_ev	4.415
PM7_Global_Softness_ev	0.22650056625141562
PM7_Chemical_Potential_ev	-5.058
PM7_Electronigativity_ev	5.058
PM7_Back_Donation_Energy_ev	-1.10375
PM7_Electrophilicity_ev	2.897323216308041
OPENEYE_Name	(2~{S},3~{S},4~{S},5~{S},6~{S})-6-[4-(carboxymethyl)-2-hydroxy-phenoxy]-3,4,5-trihydroxy-tetrahydropyran-2-carboxylic acid
SMILES	c1cc(c(cc1CC(=O)O)O)OC2C(C(C(C(O2)C(=O)O)O)O)O
Canonical_SMILES	OC(=O)Cc1ccc(c(c1)O)O[C@@H]1O[C@H](C(=O)O)[C@H]([C@@H]([C@@H]1O)O)O
InChI	1/C14H16O10/c15-6-3-5(4-8(16)17)1-2-7(6)23-14-11(20)9(18)10(19)12(24-14)13(21)22/h1-3,9-12,14-15,18-20H,4H2,(H,16,17)(H,21,22)/f/h16,21H
InChI_3D	1S/C14H16O10/c15-6-3-5(4-8(16)17)1-2-7(6)23-14-11(20)9(18)10(19)12(24-14)13(21)22/h1-3,9-12,14-15,18-20H,4H2,(H,16,17)(H,21,22)/t9-,10-,11-,12-,14+/m0/s1
AuxInfo	1/1/N:1,2,3,14,4,6,5,8,11,10,12,9,7,13,18,16,20,22,21,23,15,19,24,17/E:(16,17)(21,22)/F:1,2,3,14,4,6,5,8,11,10,12,9,7,13,18,20,16,22,21,23,19,15,24,17/rA:40cCCCCCCCCCCCCCCOOOOOOOOOOHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;;;s7;s9;s10;s11;s12;s4s8;d7;d8;s9s13;s6;s7;s8;s10;s11;s12;s5s13;s1;s2;s3;s9;s10;s11;s12;s13;s14;s14;s18;s19;s20;s21;s22;s23;/rC:3.825,2.0061,0;2.8395,1.8364,0;3.5354,3.7169,0;4.1762,2.9424,0;2.1987,2.6108,0;2.5434,3.555,0;-1.2132,2.441,0;6.1487,3.2733,0;-.8675,1.5027,0;-.8675,.4975,0;;.8675,.4975,0;.8675,1.5027,0;5.1625,3.1078,0;-.5734,3.2096,0;6.7851,2.5019,0;0,2.0104,0;1.9059,4.3255,0;-2.1987,2.6108,0;6.4985,4.2101,0;-1.4629,-1.1481,0;1.1236,-1.3417,0;1.8525,.6702,0;1.2132,2.441,0;4.1438,1.6209,0;2.666,1.3674,0;3.7111,4.185,0;-1.3597,1.4149,0;-1.36,.5838,0;-.321,-.3833,0;1.0376,.0273,0;1.3597,1.4149,0;5.0797,3.601,0;5.2452,2.6147,0;1.4129,4.242,0;-2.3716,3.08,0;6.9916,4.2928,0;-1.9551,-1.2359,0;.9521,-1.8113,0;2.1735,.2869,0;
Duplicates	ChEBI184888_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184888_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184888_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184888_s0.sdf