CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI33678 (10581)

Formula C₁₅H₁₄O₉

MW 338.27

InChIKey PRYLPCLGPXGILY-UYBDAZJANA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 38

Number_Heavy_Atoms 24

Number_Rings 3

Number_Bonds 40

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 -0.39

logP -0.936

PSA 146.66

MR 77.2392

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -314.29012

PM7_Total_Energy_ev -4688.01001

PM7_Electronic_Energy_ev -32015.89757

PM7_Dipole_Debye 5.66526

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.545

PM7_LUMO_Energy_ev -1.12

PM7_COSMO_Area_square_ang 320.2

PM7_COSMO_Volue_cubic_ang 355.05

PM7_Electron_Affinity_ev 1.12

PM7_Ionization_Energy_ev 9.545

PM7_Energy_Gap_ev 8.425

PM7_Global_Hardness_ev 4.2125

PM7_Global_Softness_ev 0.23738872403560832

PM7_Chemical_Potential_ev -5.3325

PM7_Electronigativity_ev 5.3325

PM7_Back_Donation_Energy_ev -1.053125

PM7_Electrophilicity_ev 3.3751402077151336

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

SMILES c1cc(cc2c1ccc(=O)o2)OC3C(C(C(C(O3)C(=O)O)O)O)O

Canonical_SMILES OC(=O)[C@H]1O[C@@H](Oc2ccc3c(c2)oc(=O)cc3)[C@@H]([C@H]([C@@H]1O)O)O

InChI 1/C15H14O9/c16-9-4-2-6-1-3-7(5-8(6)23-9)22-15-12(19)10(17)11(18)13(24-15)14(20)21/h1-5,10-13,15,17-19H,(H,20,21)/f/h20H

InChI_3D 1S/C15H14O9/c16-9-4-2-6-1-3-7(5-8(6)23-9)22-15-12(19)10(17)11(18)13(24-15)14(20)21/h1-5,10-13,15,17-19H,(H,20,21)/t10-,11-,12+,13-,15+/m0/s1

AuxInfo 1/1/N:1,7,2,8,3,4,6,5,9,13,12,14,11,10,15,16,22,21,23,17,20,24,18,19/E:(20,21)/F:1,7,2,8,3,4,6,5,9,13,12,14,11,10,15,16,22,21,23,20,17,24,18,19/rA:38cCCCCCCCCCCCCCCCOOOOOOOOOHHHHHHHHHHHHHH/rB:d1;;s1;s3d4;s2d3;s4;d7;s8;;s10;s11;s12;s13;s14;d9;d10;s5s9;s11s15;s10;s12;s13;s14;s6s15;s1;s2;s3;s7;s8;s11;s12;s13;s14;s15;s20;s21;s22;s23;/rC:.868,-.4978,0;;.868,1.5138,0;1.736,-.0012,0;1.7374,1.0057,0;0,1.0057,0;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;-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;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;-3.2222,4.2806,0;-5.6525,.6898,0;-3.7794,-1.6068,0;-1.5008,-.7688,0;

Duplicates ChEBI33678

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000033500-0000033749/ChEBI33678.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000033500-0000033749/ChEBI33678.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000033500-0000033749/ChEBI33678.sdf

Formula	C₁₅H₁₄O₉
MW	338.27
InChIKey	PRYLPCLGPXGILY-UYBDAZJANA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	38
Number_Heavy_Atoms	24
Number_Rings	3
Number_Bonds	40
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	-0.39
logP	-0.936
PSA	146.66
MR	77.2392
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-314.29012
PM7_Total_Energy_ev	-4688.01001
PM7_Electronic_Energy_ev	-32015.89757
PM7_Dipole_Debye	5.66526
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.545
PM7_LUMO_Energy_ev	-1.12
PM7_COSMO_Area_square_ang	320.2
PM7_COSMO_Volue_cubic_ang	355.05
PM7_Electron_Affinity_ev	1.12
PM7_Ionization_Energy_ev	9.545
PM7_Energy_Gap_ev	8.425
PM7_Global_Hardness_ev	4.2125
PM7_Global_Softness_ev	0.23738872403560832
PM7_Chemical_Potential_ev	-5.3325
PM7_Electronigativity_ev	5.3325
PM7_Back_Donation_Energy_ev	-1.053125
PM7_Electrophilicity_ev	3.3751402077151336
OPENEYE_Name	(2~{S},3~{S},4~{S},5~{R},6~{S})-3,4,5-trihydroxy-6-(2-oxochromen-7-yl)oxy-tetrahydropyran-2-carboxylic acid
SMILES	c1cc(cc2c1ccc(=O)o2)OC3C(C(C(C(O3)C(=O)O)O)O)O
Canonical_SMILES	OC(=O)[C@H]1O[C@@H](Oc2ccc3c(c2)oc(=O)cc3)[C@@H]([C@H]([C@@H]1O)O)O
InChI	1/C15H14O9/c16-9-4-2-6-1-3-7(5-8(6)23-9)22-15-12(19)10(17)11(18)13(24-15)14(20)21/h1-5,10-13,15,17-19H,(H,20,21)/f/h20H
InChI_3D	1S/C15H14O9/c16-9-4-2-6-1-3-7(5-8(6)23-9)22-15-12(19)10(17)11(18)13(24-15)14(20)21/h1-5,10-13,15,17-19H,(H,20,21)/t10-,11-,12+,13-,15+/m0/s1
AuxInfo	1/1/N:1,7,2,8,3,4,6,5,9,13,12,14,11,10,15,16,22,21,23,17,20,24,18,19/E:(20,21)/F:1,7,2,8,3,4,6,5,9,13,12,14,11,10,15,16,22,21,23,20,17,24,18,19/rA:38cCCCCCCCCCCCCCCCOOOOOOOOOHHHHHHHHHHHHHH/rB:d1;;s1;s3d4;s2d3;s4;d7;s8;;s10;s11;s12;s13;s14;d9;d10;s5s9;s11s15;s10;s12;s13;s14;s6s15;s1;s2;s3;s7;s8;s11;s12;s13;s14;s15;s20;s21;s22;s23;/rC:.868,-.4978,0;;.868,1.5138,0;1.736,-.0012,0;1.7374,1.0057,0;0,1.0057,0;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;-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;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;-3.2222,4.2806,0;-5.6525,.6898,0;-3.7794,-1.6068,0;-1.5008,-.7688,0;
Duplicates	ChEBI33678
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000033500-0000033749/ChEBI33678.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000033500-0000033749/ChEBI33678.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000033500-0000033749/ChEBI33678.sdf