CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI191656_s0 (105430)

Formula C₁₃H₁₄O₁₀

MW 330.25

InChIKey NLCBCVGRBFNEJE-CMLSCEPHNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 37

Number_Heavy_Atoms 23

Number_Rings 2

Number_Bonds 38

Rotat_Bonds 10

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 -1.81

logP -1.6386

PSA 173.98

MR 70.1795

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -385.88117

PM7_Total_Energy_ev -4738.23822

PM7_Electronic_Energy_ev -32812.95549

PM7_Dipole_Debye 3.01906

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.784

PM7_LUMO_Energy_ev -1.126

PM7_COSMO_Area_square_ang 294.84

PM7_COSMO_Volue_cubic_ang 344.65

PM7_Electron_Affinity_ev 1.126

PM7_Ionization_Energy_ev 9.784

PM7_Energy_Gap_ev 8.658

PM7_Global_Hardness_ev 4.329

PM7_Global_Softness_ev 0.231000231000231

PM7_Chemical_Potential_ev -5.455

PM7_Electronigativity_ev 5.455

PM7_Back_Donation_Energy_ev -1.08225

PM7_Electrophilicity_ev 3.4369398244398246

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

SMILES c1cc(c(cc1C(=O)O)O)OC2C(C(C(C(O2)C(=O)O)O)O)O

Canonical_SMILES O[C@@H]1[C@H](O)[C@@H](O[C@@H]([C@H]1O)C(=O)O)Oc1ccc(cc1O)C(=O)O

InChI 1/C13H14O10/c14-5-3-4(11(18)19)1-2-6(5)22-13-9(17)7(15)8(16)10(23-13)12(20)21/h1-3,7-10,13-17H,(H,18,19)(H,20,21)/f/h18,20H

InChI_3D 1S/C13H14O10/c14-5-3-4(11(18)19)1-2-6(5)22-13-9(17)7(15)8(16)10(23-13)12(20)21/h1-3,7-10,13-17H,(H,18,19)(H,20,21)/t7-,8-,9-,10-,13+/m0/s1

AuxInfo 1/1/N:1,2,3,4,6,5,11,10,12,9,7,8,13,17,21,20,22,14,18,15,19,23,16/E:(18,19)(20,21)/F:1,2,3,4,6,5,11,10,12,9,7,8,13,17,21,20,22,18,14,19,15,23,16/rA:37cCCCCCCCCCCCCCOOOOOOOOOOHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;s4;;s8;s9;s10;s11;s12;d7;d8;s9s13;s6;s7;s8;s10;s11;s12;s5s13;s1;s2;s3;s9;s10;s11;s12;s13;s17;s18;s19;s20;s21;s22;/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;5.1625,3.1078,0;-1.2132,2.441,0;-.8675,1.5027,0;-.8675,.4975,0;;.8675,.4975,0;.8675,1.5027,0;5.7988,2.3365,0;-.5734,3.2096,0;0,2.0104,0;1.9059,4.3255,0;5.5123,4.0447,0;-2.1987,2.6108,0;-1.4629,-1.1481,0;1.1236,-1.3417,0;1.8525,.6702,0;1.2132,2.441,0;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;1.4129,4.242,0;6.0054,4.1274,0;-2.3716,3.08,0;-1.9551,-1.2359,0;.9521,-1.8113,0;2.1735,.2869,0;

Duplicates ChEBI191656_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191656_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191656_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191656_s0.sdf

Formula	C₁₃H₁₄O₁₀
MW	330.25
InChIKey	NLCBCVGRBFNEJE-CMLSCEPHNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	37
Number_Heavy_Atoms	23
Number_Rings	2
Number_Bonds	38
Rotat_Bonds	10
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	-1.81
logP	-1.6386
PSA	173.98
MR	70.1795
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-385.88117
PM7_Total_Energy_ev	-4738.23822
PM7_Electronic_Energy_ev	-32812.95549
PM7_Dipole_Debye	3.01906
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.784
PM7_LUMO_Energy_ev	-1.126
PM7_COSMO_Area_square_ang	294.84
PM7_COSMO_Volue_cubic_ang	344.65
PM7_Electron_Affinity_ev	1.126
PM7_Ionization_Energy_ev	9.784
PM7_Energy_Gap_ev	8.658
PM7_Global_Hardness_ev	4.329
PM7_Global_Softness_ev	0.231000231000231
PM7_Chemical_Potential_ev	-5.455
PM7_Electronigativity_ev	5.455
PM7_Back_Donation_Energy_ev	-1.08225
PM7_Electrophilicity_ev	3.4369398244398246
OPENEYE_Name	(2~{S},3~{S},4~{S},5~{S},6~{S})-6-(4-carboxy-2-hydroxy-phenoxy)-3,4,5-trihydroxy-tetrahydropyran-2-carboxylic acid
SMILES	c1cc(c(cc1C(=O)O)O)OC2C(C(C(C(O2)C(=O)O)O)O)O
Canonical_SMILES	O[C@@H]1[C@H](O)[C@@H](O[C@@H]([C@H]1O)C(=O)O)Oc1ccc(cc1O)C(=O)O
InChI	1/C13H14O10/c14-5-3-4(11(18)19)1-2-6(5)22-13-9(17)7(15)8(16)10(23-13)12(20)21/h1-3,7-10,13-17H,(H,18,19)(H,20,21)/f/h18,20H
InChI_3D	1S/C13H14O10/c14-5-3-4(11(18)19)1-2-6(5)22-13-9(17)7(15)8(16)10(23-13)12(20)21/h1-3,7-10,13-17H,(H,18,19)(H,20,21)/t7-,8-,9-,10-,13+/m0/s1
AuxInfo	1/1/N:1,2,3,4,6,5,11,10,12,9,7,8,13,17,21,20,22,14,18,15,19,23,16/E:(18,19)(20,21)/F:1,2,3,4,6,5,11,10,12,9,7,8,13,17,21,20,22,18,14,19,15,23,16/rA:37cCCCCCCCCCCCCCOOOOOOOOOOHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;s4;;s8;s9;s10;s11;s12;d7;d8;s9s13;s6;s7;s8;s10;s11;s12;s5s13;s1;s2;s3;s9;s10;s11;s12;s13;s17;s18;s19;s20;s21;s22;/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;5.1625,3.1078,0;-1.2132,2.441,0;-.8675,1.5027,0;-.8675,.4975,0;;.8675,.4975,0;.8675,1.5027,0;5.7988,2.3365,0;-.5734,3.2096,0;0,2.0104,0;1.9059,4.3255,0;5.5123,4.0447,0;-2.1987,2.6108,0;-1.4629,-1.1481,0;1.1236,-1.3417,0;1.8525,.6702,0;1.2132,2.441,0;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;1.4129,4.242,0;6.0054,4.1274,0;-2.3716,3.08,0;-1.9551,-1.2359,0;.9521,-1.8113,0;2.1735,.2869,0;
Duplicates	ChEBI191656_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191656_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191656_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191656_s0.sdf