CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI1904 (420)

Formula C₁₆H₁₆O₉

MW 352.3

InChIKey ARQXEQLMMNGFDU-PKSOQXRJNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 41

Number_Heavy_Atoms 25

Number_Rings 3

Number_Bonds 43

Rotat_Bonds 7

Unbranched_Chain 1

Chiral_Centers 5

ONatoms 9

HB_Donor 4

HB_Acceptor 6

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP -0.1

logP -0.6276

PSA 146.66

MR 82.2052

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -324.65064

PM7_Total_Energy_ev -4838.18477

PM7_Electronic_Energy_ev -34184.65958

PM7_Dipole_Debye 6.14702

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.492

PM7_LUMO_Energy_ev -1.007

PM7_COSMO_Area_square_ang 336.52

PM7_COSMO_Volue_cubic_ang 376.96

PM7_Electron_Affinity_ev 1.007

PM7_Ionization_Energy_ev 9.492

PM7_Energy_Gap_ev 8.485

PM7_Global_Hardness_ev 4.2425

PM7_Global_Softness_ev 0.2357100766057749

PM7_Chemical_Potential_ev -5.2495

PM7_Electronigativity_ev 5.2495

PM7_Back_Donation_Energy_ev -1.060625

PM7_Electrophilicity_ev 3.2477607837360045

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

SMILES c1cc(cc2c1c(cc(=O)o2)C)OC3C(C(C(C(O3)C(=O)O)O)O)O

Canonical_SMILES OC(=O)[C@H]1O[C@@H](Oc2ccc3c(c2)oc(=O)cc3C)[C@@H]([C@H]([C@@H]1O)O)O

InChI 1/C16H16O9/c1-6-4-10(17)24-9-5-7(2-3-8(6)9)23-16-13(20)11(18)12(19)14(25-16)15(21)22/h2-5,11-14,16,18-20H,1H3,(H,21,22)/f/h21H

InChI_3D 1S/C16H16O9/c1-6-4-10(17)24-9-5-7(2-3-8(6)9)23-16-13(20)11(18)12(19)14(25-16)15(21)22/h2-5,11-14,16,18-20H,1H3,(H,21,22)/t11-,12-,13+,14-,16+/m0/s1

AuxInfo 1/1/N:16,2,1,7,3,8,6,4,5,9,13,12,14,11,10,15,17,23,22,24,18,21,25,19,20/E:(21,22)/F:16,2,1,7,3,8,6,4,5,9,13,12,14,11,10,15,17,23,22,24,21,18,25,19,20/rA:41cCCCCCCCCCCCCCCCCOOOOOOOOOHHHHHHHHHHHHHHHH/rB:d1;;s1;s3d4;s2d3;;s4d7;s7;;s10;s11;s12;s13;s14;s8;d9;d10;s5s9;s11s15;s10;s12;s13;s14;s6s15;s1;s2;s3;s7;s11;s12;s13;s14;s15;s16;s16;s16;s21;s22;s23;s24;/rC:.868,-.4978,0;;.868,1.5138,0;1.736,-.0012,0;1.7374,1.0057,0;0,1.0057,0;3.4761,-.0036,0;2.6026,-.5032,0;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;2.5999,-1.5032,0;4.3446,1.5014,0;-1.7542,3.2342,0;2.6052,1.5109,0;-2.0768,1.9447,0;-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;.8678,2.0138,0;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;3.0998,-1.5046,0;2.0999,-1.5018,0;2.5985,-2.0032,0;-3.2222,4.2806,0;-5.6525,.6898,0;-3.7794,-1.6068,0;-1.5008,-.7688,0;

Duplicates ChEBI1904

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/ChEBI1904.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/ChEBI1904.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/ChEBI1904.sdf

Formula	C₁₆H₁₆O₉
MW	352.3
InChIKey	ARQXEQLMMNGFDU-PKSOQXRJNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	41
Number_Heavy_Atoms	25
Number_Rings	3
Number_Bonds	43
Rotat_Bonds	7
Unbranched_Chain	1
Chiral_Centers	5
ONatoms	9
HB_Donor	4
HB_Acceptor	6
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	-0.1
logP	-0.6276
PSA	146.66
MR	82.2052
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-324.65064
PM7_Total_Energy_ev	-4838.18477
PM7_Electronic_Energy_ev	-34184.65958
PM7_Dipole_Debye	6.14702
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.492
PM7_LUMO_Energy_ev	-1.007
PM7_COSMO_Area_square_ang	336.52
PM7_COSMO_Volue_cubic_ang	376.96
PM7_Electron_Affinity_ev	1.007
PM7_Ionization_Energy_ev	9.492
PM7_Energy_Gap_ev	8.485
PM7_Global_Hardness_ev	4.2425
PM7_Global_Softness_ev	0.2357100766057749
PM7_Chemical_Potential_ev	-5.2495
PM7_Electronigativity_ev	5.2495
PM7_Back_Donation_Energy_ev	-1.060625
PM7_Electrophilicity_ev	3.2477607837360045
OPENEYE_Name	(2~{S},3~{S},4~{S},5~{R},6~{S})-3,4,5-trihydroxy-6-(4-methyl-2-oxo-chromen-7-yl)oxy-tetrahydropyran-2-carboxylic acid
SMILES	c1cc(cc2c1c(cc(=O)o2)C)OC3C(C(C(C(O3)C(=O)O)O)O)O
Canonical_SMILES	OC(=O)[C@H]1O[C@@H](Oc2ccc3c(c2)oc(=O)cc3C)[C@@H]([C@H]([C@@H]1O)O)O
InChI	1/C16H16O9/c1-6-4-10(17)24-9-5-7(2-3-8(6)9)23-16-13(20)11(18)12(19)14(25-16)15(21)22/h2-5,11-14,16,18-20H,1H3,(H,21,22)/f/h21H
InChI_3D	1S/C16H16O9/c1-6-4-10(17)24-9-5-7(2-3-8(6)9)23-16-13(20)11(18)12(19)14(25-16)15(21)22/h2-5,11-14,16,18-20H,1H3,(H,21,22)/t11-,12-,13+,14-,16+/m0/s1
AuxInfo	1/1/N:16,2,1,7,3,8,6,4,5,9,13,12,14,11,10,15,17,23,22,24,18,21,25,19,20/E:(21,22)/F:16,2,1,7,3,8,6,4,5,9,13,12,14,11,10,15,17,23,22,24,21,18,25,19,20/rA:41cCCCCCCCCCCCCCCCCOOOOOOOOOHHHHHHHHHHHHHHHH/rB:d1;;s1;s3d4;s2d3;;s4d7;s7;;s10;s11;s12;s13;s14;s8;d9;d10;s5s9;s11s15;s10;s12;s13;s14;s6s15;s1;s2;s3;s7;s11;s12;s13;s14;s15;s16;s16;s16;s21;s22;s23;s24;/rC:.868,-.4978,0;;.868,1.5138,0;1.736,-.0012,0;1.7374,1.0057,0;0,1.0057,0;3.4761,-.0036,0;2.6026,-.5032,0;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;2.5999,-1.5032,0;4.3446,1.5014,0;-1.7542,3.2342,0;2.6052,1.5109,0;-2.0768,1.9447,0;-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;.8678,2.0138,0;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;3.0998,-1.5046,0;2.0999,-1.5018,0;2.5985,-2.0032,0;-3.2222,4.2806,0;-5.6525,.6898,0;-3.7794,-1.6068,0;-1.5008,-.7688,0;
Duplicates	ChEBI1904
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/ChEBI1904.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/ChEBI1904.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/ChEBI1904.sdf