CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI187179_s0 (101621)

Formula C₁₅H₁₄O₁₀

MW 354.27

InChIKey WDNFFLGXIZETEG-PKSOQXRJNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 39

Number_Heavy_Atoms 25

Number_Rings 3

Number_Bonds 41

Rotat_Bonds 8

Unbranched_Chain 1

Chiral_Centers 5

ONatoms 10

HB_Donor 5

HB_Acceptor 7

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 10

Lipinski_Violations 0

XLogP3 0

XLogP -1.05

logP -1.2304

PSA 166.89

MR 79.2622

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -349.8266

PM7_Total_Energy_ev -4982.92057

PM7_Electronic_Energy_ev -35468.0379

PM7_Dipole_Debye 1.81548

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.706

PM7_LUMO_Energy_ev -1.483

PM7_COSMO_Area_square_ang 322.26

PM7_COSMO_Volue_cubic_ang 365.42

PM7_Electron_Affinity_ev 1.483

PM7_Ionization_Energy_ev 9.706

PM7_Energy_Gap_ev 8.223

PM7_Global_Hardness_ev 4.1115

PM7_Global_Softness_ev 0.24322023592362885

PM7_Chemical_Potential_ev -5.5945

PM7_Electronigativity_ev 5.5945

PM7_Back_Donation_Energy_ev -1.027875

PM7_Electrophilicity_ev 3.806205794722121

OPENEYE_Name (2~{S},3~{S},4~{R},5~{S},6~{R})-3,4,5-trihydroxy-6-(8-hydroxy-2-oxo-chromen-7-yl)oxy-tetrahydropyran-2-carboxylic acid

SMILES c1cc(c(c2c1ccc(=O)o2)O)OC3C(C(C(C(O3)C(=O)O)O)O)O

Canonical_SMILES OC(=O)[C@H]1O[C@H](Oc2ccc3c(c2O)oc(=O)cc3)[C@H]([C@@H]([C@@H]1O)O)O

InChI 1/C15H14O10/c16-7-4-2-5-1-3-6(8(17)12(5)24-7)23-15-11(20)9(18)10(19)13(25-15)14(21)22/h1-4,9-11,13,15,17-20H,(H,21,22)/f/h21H

InChI_3D 1S/C15H14O10/c16-7-4-2-5-1-3-6(8(17)12(5)24-7)23-15-11(20)9(18)10(19)13(25-15)14(21)22/h1-4,9-11,13,15,17-20H,(H,21,22)/t9-,10+,11+,13+,15+/m1/s1

AuxInfo 1/1/N:1,7,2,8,3,5,9,6,13,12,14,4,11,10,15,16,20,23,22,24,17,21,25,18,19/E:(21,22)/F:1,7,2,8,3,5,9,6,13,12,14,4,11,10,15,16,20,23,22,24,21,17,25,18,19/rA:39cCCCCCCCCCCCCCCCOOOOOOOOOOHHHHHHHHHHHHHH/rB:d1;s1;d3;s2;s4d5;s3;d7;s8;;s10;s11;s12;s13;s14;d9;d10;s4s9;s11s15;s6;s10;s12;s13;s14;s5s15;s1;s2;s7;s8;s11;s12;s13;s14;s15;s20;s21;s22;s23;s24;/rC:.868,-.4978,0;;1.736,-.0012,0;1.7374,1.0057,0;0,1.0057,0;.868,1.5138,0;2.6026,-.5032,0;3.4761,-.0036,0;3.4774,1.0034,0;-2.737,3.0499,0;-3.0688,2.1065,0;-3.7096,1.332,0;-3.3584,.3957,0;-2.3728,.226,0;-1.732,1.0005,0;4.3446,1.5014,0;-1.7542,3.2342,0;2.6052,1.5109,0;-2.0768,1.9447,0;.8676,2.5138,0;-3.3881,3.8089,0;-5.2173,.4436,0;-3.3479,-1.3543,0;-1.5038,-.2688,0;-.8675,1.5031,0;.8677,-.9978,0;-.4327,-.2506,0;2.6012,-1.0032,0;3.9084,-.2548,0;-3.504,2.3526,0;-4.034,1.7125,0;-3.8501,.305,0;-2.5415,-.2447,0;-1.4088,.6191,0;.4345,2.7636,0;-3.2222,4.2806,0;-5.6525,.6898,0;-3.7794,-1.6068,0;-1.5008,-.7688,0;

Duplicates ChEBI187179_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187179_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187179_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187179_s0.sdf

Formula	C₁₅H₁₄O₁₀
MW	354.27
InChIKey	WDNFFLGXIZETEG-PKSOQXRJNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	39
Number_Heavy_Atoms	25
Number_Rings	3
Number_Bonds	41
Rotat_Bonds	8
Unbranched_Chain	1
Chiral_Centers	5
ONatoms	10
HB_Donor	5
HB_Acceptor	7
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	10
Lipinski_Violations	0
XLogP3	0
XLogP	-1.05
logP	-1.2304
PSA	166.89
MR	79.2622
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-349.8266
PM7_Total_Energy_ev	-4982.92057
PM7_Electronic_Energy_ev	-35468.0379
PM7_Dipole_Debye	1.81548
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.706
PM7_LUMO_Energy_ev	-1.483
PM7_COSMO_Area_square_ang	322.26
PM7_COSMO_Volue_cubic_ang	365.42
PM7_Electron_Affinity_ev	1.483
PM7_Ionization_Energy_ev	9.706
PM7_Energy_Gap_ev	8.223
PM7_Global_Hardness_ev	4.1115
PM7_Global_Softness_ev	0.24322023592362885
PM7_Chemical_Potential_ev	-5.5945
PM7_Electronigativity_ev	5.5945
PM7_Back_Donation_Energy_ev	-1.027875
PM7_Electrophilicity_ev	3.806205794722121
OPENEYE_Name	(2~{S},3~{S},4~{R},5~{S},6~{R})-3,4,5-trihydroxy-6-(8-hydroxy-2-oxo-chromen-7-yl)oxy-tetrahydropyran-2-carboxylic acid
SMILES	c1cc(c(c2c1ccc(=O)o2)O)OC3C(C(C(C(O3)C(=O)O)O)O)O
Canonical_SMILES	OC(=O)[C@H]1O[C@H](Oc2ccc3c(c2O)oc(=O)cc3)[C@H]([C@@H]([C@@H]1O)O)O
InChI	1/C15H14O10/c16-7-4-2-5-1-3-6(8(17)12(5)24-7)23-15-11(20)9(18)10(19)13(25-15)14(21)22/h1-4,9-11,13,15,17-20H,(H,21,22)/f/h21H
InChI_3D	1S/C15H14O10/c16-7-4-2-5-1-3-6(8(17)12(5)24-7)23-15-11(20)9(18)10(19)13(25-15)14(21)22/h1-4,9-11,13,15,17-20H,(H,21,22)/t9-,10+,11+,13+,15+/m1/s1
AuxInfo	1/1/N:1,7,2,8,3,5,9,6,13,12,14,4,11,10,15,16,20,23,22,24,17,21,25,18,19/E:(21,22)/F:1,7,2,8,3,5,9,6,13,12,14,4,11,10,15,16,20,23,22,24,21,17,25,18,19/rA:39cCCCCCCCCCCCCCCCOOOOOOOOOOHHHHHHHHHHHHHH/rB:d1;s1;d3;s2;s4d5;s3;d7;s8;;s10;s11;s12;s13;s14;d9;d10;s4s9;s11s15;s6;s10;s12;s13;s14;s5s15;s1;s2;s7;s8;s11;s12;s13;s14;s15;s20;s21;s22;s23;s24;/rC:.868,-.4978,0;;1.736,-.0012,0;1.7374,1.0057,0;0,1.0057,0;.868,1.5138,0;2.6026,-.5032,0;3.4761,-.0036,0;3.4774,1.0034,0;-2.737,3.0499,0;-3.0688,2.1065,0;-3.7096,1.332,0;-3.3584,.3957,0;-2.3728,.226,0;-1.732,1.0005,0;4.3446,1.5014,0;-1.7542,3.2342,0;2.6052,1.5109,0;-2.0768,1.9447,0;.8676,2.5138,0;-3.3881,3.8089,0;-5.2173,.4436,0;-3.3479,-1.3543,0;-1.5038,-.2688,0;-.8675,1.5031,0;.8677,-.9978,0;-.4327,-.2506,0;2.6012,-1.0032,0;3.9084,-.2548,0;-3.504,2.3526,0;-4.034,1.7125,0;-3.8501,.305,0;-2.5415,-.2447,0;-1.4088,.6191,0;.4345,2.7636,0;-3.2222,4.2806,0;-5.6525,.6898,0;-3.7794,-1.6068,0;-1.5008,-.7688,0;
Duplicates	ChEBI187179_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187179_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187179_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187179_s0.sdf