CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI184949_s0 (99637)

Formula C₁₃H₁₄O₉

MW 314.25

InChIKey ZXNABXFYKZWAPQ-FQFUPTBWNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 36

Number_Heavy_Atoms 22

Number_Rings 2

Number_Bonds 37

Rotat_Bonds 9

Unbranched_Chain 1

Chiral_Centers 5

ONatoms 9

HB_Donor 5

HB_Acceptor 7

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP -1.14

logP -1.3442

PSA 153.75

MR 68.1565

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -344.73714

PM7_Total_Energy_ev -4443.08673

PM7_Electronic_Energy_ev -29836.3349

PM7_Dipole_Debye 3.06234

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.854

PM7_LUMO_Energy_ev -1.035

PM7_COSMO_Area_square_ang 296.05

PM7_COSMO_Volue_cubic_ang 330.2

PM7_Electron_Affinity_ev 1.035

PM7_Ionization_Energy_ev 9.854

PM7_Energy_Gap_ev 8.819

PM7_Global_Hardness_ev 4.4095

PM7_Global_Softness_ev 0.22678308198208413

PM7_Chemical_Potential_ev -5.4445

PM7_Electronigativity_ev 5.4445

PM7_Back_Donation_Energy_ev -1.102375

PM7_Electrophilicity_ev 3.361217853498129

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

SMILES c1cc(cc(c1)OC2C(C(C(C(O2)C(=O)O)O)O)O)C(=O)O

Canonical_SMILES O[C@@H]1[C@H](O)[C@H](Oc2cccc(c2)C(=O)O)O[C@@H]([C@H]1O)C(=O)O

InChI 1/C13H14O9/c14-7-8(15)10(12(19)20)22-13(9(7)16)21-6-3-1-2-5(4-6)11(17)18/h1-4,7-10,13-16H,(H,17,18)(H,19,20)/f/h17,19H

InChI_3D 1S/C13H14O9/c14-7-8(15)10(12(19)20)22-13(9(7)16)21-6-3-1-2-5(4-6)11(17)18/h1-4,7-10,13-16H,(H,17,18)(H,19,20)/t7-,8-,9-,10-,13+/m0/s1

AuxInfo 1/1/N:1,2,3,4,5,6,11,10,12,9,7,8,13,20,19,21,14,17,15,18,22,16/E:(17,18)(19,20)/F:1,2,3,4,5,6,11,10,12,9,7,8,13,20,19,21,17,14,18,15,22,16/rA:36cCCCCCCCCCCCCCOOOOOOOOOHHHHHHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;s5;;s8;s9;s10;s11;s12;d7;d8;s9s13;s7;s8;s10;s11;s12;s6s13;s1;s2;s3;s4;s9;s10;s11;s12;s13;s17;s18;s19;s20;s21;/rC:3.8369,2.0128,0;4.1799,2.9521,0;2.8463,1.8421,0;2.5517,3.5519,0;3.5424,3.7226,0;2.1987,2.6108,0;3.8894,4.6604,0;-1.2132,2.441,0;-.8675,1.5027,0;-.8675,.4975,0;;.8675,.4975,0;.8675,1.5027,0;4.8752,4.8287,0;-.5734,3.2096,0;0,2.0104,0;3.2508,5.4299,0;-2.1987,2.6108,0;-1.4629,-1.1481,0;1.1236,-1.3417,0;1.8525,.6702,0;1.2132,2.441,0;4.1574,1.6289,0;4.6727,3.037,0;2.6748,1.3724,0;2.233,3.9371,0;-1.3597,1.4149,0;-1.36,.5838,0;-.321,-.3833,0;1.0376,.0273,0;1.3597,1.4149,0;3.4243,5.8988,0;-2.3716,3.08,0;-1.9551,-1.2359,0;.9521,-1.8113,0;2.1735,.2869,0;

Duplicates ChEBI184949_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184949_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184949_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184949_s0.sdf

Formula	C₁₃H₁₄O₉
MW	314.25
InChIKey	ZXNABXFYKZWAPQ-FQFUPTBWNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	36
Number_Heavy_Atoms	22
Number_Rings	2
Number_Bonds	37
Rotat_Bonds	9
Unbranched_Chain	1
Chiral_Centers	5
ONatoms	9
HB_Donor	5
HB_Acceptor	7
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	-1.14
logP	-1.3442
PSA	153.75
MR	68.1565
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-344.73714
PM7_Total_Energy_ev	-4443.08673
PM7_Electronic_Energy_ev	-29836.3349
PM7_Dipole_Debye	3.06234
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.854
PM7_LUMO_Energy_ev	-1.035
PM7_COSMO_Area_square_ang	296.05
PM7_COSMO_Volue_cubic_ang	330.2
PM7_Electron_Affinity_ev	1.035
PM7_Ionization_Energy_ev	9.854
PM7_Energy_Gap_ev	8.819
PM7_Global_Hardness_ev	4.4095
PM7_Global_Softness_ev	0.22678308198208413
PM7_Chemical_Potential_ev	-5.4445
PM7_Electronigativity_ev	5.4445
PM7_Back_Donation_Energy_ev	-1.102375
PM7_Electrophilicity_ev	3.361217853498129
OPENEYE_Name	(2~{S},3~{S},4~{S},5~{S},6~{S})-6-(3-carboxyphenoxy)-3,4,5-trihydroxy-tetrahydropyran-2-carboxylic acid
SMILES	c1cc(cc(c1)OC2C(C(C(C(O2)C(=O)O)O)O)O)C(=O)O
Canonical_SMILES	O[C@@H]1[C@H](O)[C@H](Oc2cccc(c2)C(=O)O)O[C@@H]([C@H]1O)C(=O)O
InChI	1/C13H14O9/c14-7-8(15)10(12(19)20)22-13(9(7)16)21-6-3-1-2-5(4-6)11(17)18/h1-4,7-10,13-16H,(H,17,18)(H,19,20)/f/h17,19H
InChI_3D	1S/C13H14O9/c14-7-8(15)10(12(19)20)22-13(9(7)16)21-6-3-1-2-5(4-6)11(17)18/h1-4,7-10,13-16H,(H,17,18)(H,19,20)/t7-,8-,9-,10-,13+/m0/s1
AuxInfo	1/1/N:1,2,3,4,5,6,11,10,12,9,7,8,13,20,19,21,14,17,15,18,22,16/E:(17,18)(19,20)/F:1,2,3,4,5,6,11,10,12,9,7,8,13,20,19,21,17,14,18,15,22,16/rA:36cCCCCCCCCCCCCCOOOOOOOOOHHHHHHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;s5;;s8;s9;s10;s11;s12;d7;d8;s9s13;s7;s8;s10;s11;s12;s6s13;s1;s2;s3;s4;s9;s10;s11;s12;s13;s17;s18;s19;s20;s21;/rC:3.8369,2.0128,0;4.1799,2.9521,0;2.8463,1.8421,0;2.5517,3.5519,0;3.5424,3.7226,0;2.1987,2.6108,0;3.8894,4.6604,0;-1.2132,2.441,0;-.8675,1.5027,0;-.8675,.4975,0;;.8675,.4975,0;.8675,1.5027,0;4.8752,4.8287,0;-.5734,3.2096,0;0,2.0104,0;3.2508,5.4299,0;-2.1987,2.6108,0;-1.4629,-1.1481,0;1.1236,-1.3417,0;1.8525,.6702,0;1.2132,2.441,0;4.1574,1.6289,0;4.6727,3.037,0;2.6748,1.3724,0;2.233,3.9371,0;-1.3597,1.4149,0;-1.36,.5838,0;-.321,-.3833,0;1.0376,.0273,0;1.3597,1.4149,0;3.4243,5.8988,0;-2.3716,3.08,0;-1.9551,-1.2359,0;.9521,-1.8113,0;2.1735,.2869,0;
Duplicates	ChEBI184949_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184949_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184949_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184949_s0.sdf