CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI10320 (4704)

Formula C₁₆H₁₆O₇

MW 320.3

InChIKey KEQWBZWOGRCILF-UYBDAZJANA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 39

Number_Heavy_Atoms 23

Number_Rings 3

Number_Bonds 41

Rotat_Bonds 7

Unbranched_Chain 1

Chiral_Centers 5

ONatoms 7

HB_Donor 4

HB_Acceptor 5

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 0.9

logP 0.1108

PSA 116.45

MR 78.7032

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -239.009

PM7_Total_Energy_ev -4247.43649

PM7_Electronic_Energy_ev -30512.70441

PM7_Dipole_Debye 1.71455

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.734

PM7_LUMO_Energy_ev -0.913

PM7_COSMO_Area_square_ang 309.08

PM7_COSMO_Volue_cubic_ang 355.53

PM7_Electron_Affinity_ev 0.913

PM7_Ionization_Energy_ev 8.734

PM7_Energy_Gap_ev 7.821

PM7_Global_Hardness_ev 3.9105

PM7_Global_Softness_ev 0.2557217747091165

PM7_Chemical_Potential_ev -4.8235

PM7_Electronigativity_ev 4.8235

PM7_Back_Donation_Energy_ev -0.977625

PM7_Electrophilicity_ev 2.974830872011252

OPENEYE_Name (2~{S},3~{S},4~{S},5~{R},6~{S})-3,4,5-trihydroxy-6-(1-naphthyloxy)tetrahydropyran-2-carboxylic acid

SMILES c1ccc2c(c1)cccc2OC3C(C(C(C(O3)C(=O)O)O)O)O

Canonical_SMILES OC(=O)[C@H]1O[C@@H](Oc2cccc3c2cccc3)[C@@H]([C@H]([C@@H]1O)O)O

InChI 1/C16H16O7/c17-11-12(18)14(15(20)21)23-16(13(11)19)22-10-7-3-5-8-4-1-2-6-9(8)10/h1-7,11-14,16-19H,(H,20,21)/f/h20H

InChI_3D 1S/C16H16O7/c17-11-12(18)14(15(20)21)23-16(13(11)19)22-10-7-3-5-8-4-1-2-6-9(8)10/h1-7,11-14,16-19H,(H,20,21)/t11-,12-,13+,14-,16+/m0/s1

AuxInfo 1/1/N:1,2,3,4,6,5,7,8,9,10,14,13,15,12,11,16,21,20,22,17,19,23,18/E:(20,21)/F:1,2,3,4,6,5,7,8,9,10,14,13,15,12,11,16,21,20,22,19,17,23,18/rA:39cCCCCCCCCCCCCCCCCOOOOOOOHHHHHHHHHHHHHHHH/rB:d1;;s1;s2;d3;s3;d4s6;d5s8;d7s9;;s11;s12;s13;s14;s15;d11;s12s16;s11;s13;s14;s15;s10s16;s1;s2;s3;s4;s5;s6;s7;s12;s13;s14;s15;s16;s19;s20;s21;s22;/rC:3.24,5.4338,0;2.2494,5.2604,0;3.8369,2.0107,0;3.88,4.6647,0;1.8988,4.318,0;4.1803,2.955,0;2.846,1.8386,0;3.5395,3.7227,0;2.5486,3.5506,0;2.1987,2.6108,0;-1.2132,2.441,0;-.8675,1.5027,0;-.8675,.4975,0;;.8675,.4975,0;.8675,1.5027,0;-.5734,3.2096,0;0,2.0104,0;-2.1987,2.6108,0;-1.4629,-1.1481,0;1.1236,-1.3417,0;1.8525,.6702,0;1.2132,2.441,0;3.4123,5.9032,0;1.9296,5.6448,0;4.1579,1.6273,0;4.3725,4.7511,0;1.4063,4.2318,0;4.6728,3.0413,0;2.6743,1.369,0;-1.3597,1.4149,0;-1.36,.5838,0;-.321,-.3833,0;1.0376,.0273,0;1.3597,1.4149,0;-2.3716,3.08,0;-1.9551,-1.2359,0;.9521,-1.8113,0;2.1735,.2869,0;

Duplicates ChEBI10320

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000010250-0000010499/ChEBI10320.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000010250-0000010499/ChEBI10320.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000010250-0000010499/ChEBI10320.sdf

Formula	C₁₆H₁₆O₇
MW	320.3
InChIKey	KEQWBZWOGRCILF-UYBDAZJANA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	39
Number_Heavy_Atoms	23
Number_Rings	3
Number_Bonds	41
Rotat_Bonds	7
Unbranched_Chain	1
Chiral_Centers	5
ONatoms	7
HB_Donor	4
HB_Acceptor	5
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	0.9
logP	0.1108
PSA	116.45
MR	78.7032
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-239.009
PM7_Total_Energy_ev	-4247.43649
PM7_Electronic_Energy_ev	-30512.70441
PM7_Dipole_Debye	1.71455
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.734
PM7_LUMO_Energy_ev	-0.913
PM7_COSMO_Area_square_ang	309.08
PM7_COSMO_Volue_cubic_ang	355.53
PM7_Electron_Affinity_ev	0.913
PM7_Ionization_Energy_ev	8.734
PM7_Energy_Gap_ev	7.821
PM7_Global_Hardness_ev	3.9105
PM7_Global_Softness_ev	0.2557217747091165
PM7_Chemical_Potential_ev	-4.8235
PM7_Electronigativity_ev	4.8235
PM7_Back_Donation_Energy_ev	-0.977625
PM7_Electrophilicity_ev	2.974830872011252
OPENEYE_Name	(2~{S},3~{S},4~{S},5~{R},6~{S})-3,4,5-trihydroxy-6-(1-naphthyloxy)tetrahydropyran-2-carboxylic acid
SMILES	c1ccc2c(c1)cccc2OC3C(C(C(C(O3)C(=O)O)O)O)O
Canonical_SMILES	OC(=O)[C@H]1O[C@@H](Oc2cccc3c2cccc3)[C@@H]([C@H]([C@@H]1O)O)O
InChI	1/C16H16O7/c17-11-12(18)14(15(20)21)23-16(13(11)19)22-10-7-3-5-8-4-1-2-6-9(8)10/h1-7,11-14,16-19H,(H,20,21)/f/h20H
InChI_3D	1S/C16H16O7/c17-11-12(18)14(15(20)21)23-16(13(11)19)22-10-7-3-5-8-4-1-2-6-9(8)10/h1-7,11-14,16-19H,(H,20,21)/t11-,12-,13+,14-,16+/m0/s1
AuxInfo	1/1/N:1,2,3,4,6,5,7,8,9,10,14,13,15,12,11,16,21,20,22,17,19,23,18/E:(20,21)/F:1,2,3,4,6,5,7,8,9,10,14,13,15,12,11,16,21,20,22,19,17,23,18/rA:39cCCCCCCCCCCCCCCCCOOOOOOOHHHHHHHHHHHHHHHH/rB:d1;;s1;s2;d3;s3;d4s6;d5s8;d7s9;;s11;s12;s13;s14;s15;d11;s12s16;s11;s13;s14;s15;s10s16;s1;s2;s3;s4;s5;s6;s7;s12;s13;s14;s15;s16;s19;s20;s21;s22;/rC:3.24,5.4338,0;2.2494,5.2604,0;3.8369,2.0107,0;3.88,4.6647,0;1.8988,4.318,0;4.1803,2.955,0;2.846,1.8386,0;3.5395,3.7227,0;2.5486,3.5506,0;2.1987,2.6108,0;-1.2132,2.441,0;-.8675,1.5027,0;-.8675,.4975,0;;.8675,.4975,0;.8675,1.5027,0;-.5734,3.2096,0;0,2.0104,0;-2.1987,2.6108,0;-1.4629,-1.1481,0;1.1236,-1.3417,0;1.8525,.6702,0;1.2132,2.441,0;3.4123,5.9032,0;1.9296,5.6448,0;4.1579,1.6273,0;4.3725,4.7511,0;1.4063,4.2318,0;4.6728,3.0413,0;2.6743,1.369,0;-1.3597,1.4149,0;-1.36,.5838,0;-.321,-.3833,0;1.0376,.0273,0;1.3597,1.4149,0;-2.3716,3.08,0;-1.9551,-1.2359,0;.9521,-1.8113,0;2.1735,.2869,0;
Duplicates	ChEBI10320
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000010250-0000010499/ChEBI10320.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000010250-0000010499/ChEBI10320.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000010250-0000010499/ChEBI10320.sdf