CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI190909_s0 (104793)

Formula C₁₄H₁₈O₇

MW 298.29

InChIKey MBQJSHLRHUUZTF-GPQMBLKYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 39

Number_Heavy_Atoms 21

Number_Rings 2

Number_Bonds 40

Rotat_Bonds 8

Unbranched_Chain 2

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 0.5

logP -0.48

PSA 116.45

MR 70.9702

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -273.06378

PM7_Total_Energy_ev -4029.37228

PM7_Electronic_Energy_ev -27735.67865

PM7_Dipole_Debye 3.24347

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.468

PM7_LUMO_Energy_ev -0.046

PM7_COSMO_Area_square_ang 304.16

PM7_COSMO_Volue_cubic_ang 336.4

PM7_Electron_Affinity_ev 0.046

PM7_Ionization_Energy_ev 9.468

PM7_Energy_Gap_ev 9.422

PM7_Global_Hardness_ev 4.711

PM7_Global_Softness_ev 0.21226915729144555

PM7_Chemical_Potential_ev -4.757

PM7_Electronigativity_ev 4.757

PM7_Back_Donation_Energy_ev -1.17775

PM7_Electrophilicity_ev 2.4017245807684144

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

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

Canonical_SMILES CCc1cccc(c1)O[C@@H]1O[C@H](C(=O)O)[C@H]([C@@H]([C@@H]1O)O)O

InChI 1/C14H18O7/c1-2-7-4-3-5-8(6-7)20-14-11(17)9(15)10(16)12(21-14)13(18)19/h3-6,9-12,14-17H,2H2,1H3,(H,18,19)/f/h18H

InChI_3D 1S/C14H18O7/c1-2-7-4-3-5-8(6-7)20-14-11(17)9(15)10(16)12(21-14)13(18)19/h3-6,9-12,14-17H,2H2,1H3,(H,18,19)/t9-,10-,11-,12-,14+/m0/s1

AuxInfo 1/1/N:13,14,1,2,3,4,5,6,10,9,11,8,7,12,19,18,20,15,17,21,16/E:(18,19)/F:13,14,1,2,3,4,5,6,10,9,11,8,7,12,19,18,20,17,15,21,16/rA:39cCCCCCCCCCCCCCCOOOOOOOHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;;s7;s8;s9;s10;s11;;s5s13;d7;s8s12;s7;s9;s10;s11;s6s12;s1;s2;s3;s4;s8;s9;s10;s11;s12;s13;s13;s13;s14;s14;s17;s18;s19;s20;/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;-1.2132,2.441,0;-.8675,1.5027,0;-.8675,.4975,0;;.8675,.4975,0;.8675,1.5027,0;4.2365,5.5982,0;3.8894,4.6604,0;-.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;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;3.7676,5.7718,0;4.7054,5.4247,0;4.41,6.0672,0;3.4205,4.8339,0;4.3584,4.4869,0;-2.3716,3.08,0;-1.9551,-1.2359,0;.9521,-1.8113,0;2.1735,.2869,0;

Duplicates ChEBI190909_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190909_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190909_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190909_s0.sdf

Formula	C₁₄H₁₈O₇
MW	298.29
InChIKey	MBQJSHLRHUUZTF-GPQMBLKYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	39
Number_Heavy_Atoms	21
Number_Rings	2
Number_Bonds	40
Rotat_Bonds	8
Unbranched_Chain	2
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	0.5
logP	-0.48
PSA	116.45
MR	70.9702
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-273.06378
PM7_Total_Energy_ev	-4029.37228
PM7_Electronic_Energy_ev	-27735.67865
PM7_Dipole_Debye	3.24347
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.468
PM7_LUMO_Energy_ev	-0.046
PM7_COSMO_Area_square_ang	304.16
PM7_COSMO_Volue_cubic_ang	336.4
PM7_Electron_Affinity_ev	0.046
PM7_Ionization_Energy_ev	9.468
PM7_Energy_Gap_ev	9.422
PM7_Global_Hardness_ev	4.711
PM7_Global_Softness_ev	0.21226915729144555
PM7_Chemical_Potential_ev	-4.757
PM7_Electronigativity_ev	4.757
PM7_Back_Donation_Energy_ev	-1.17775
PM7_Electrophilicity_ev	2.4017245807684144
OPENEYE_Name	(2~{S},3~{S},4~{S},5~{S},6~{S})-6-(3-ethylphenoxy)-3,4,5-trihydroxy-tetrahydropyran-2-carboxylic acid
SMILES	c1cc(cc(c1)OC2C(C(C(C(O2)C(=O)O)O)O)O)CC
Canonical_SMILES	CCc1cccc(c1)O[C@@H]1O[C@H](C(=O)O)[C@H]([C@@H]([C@@H]1O)O)O
InChI	1/C14H18O7/c1-2-7-4-3-5-8(6-7)20-14-11(17)9(15)10(16)12(21-14)13(18)19/h3-6,9-12,14-17H,2H2,1H3,(H,18,19)/f/h18H
InChI_3D	1S/C14H18O7/c1-2-7-4-3-5-8(6-7)20-14-11(17)9(15)10(16)12(21-14)13(18)19/h3-6,9-12,14-17H,2H2,1H3,(H,18,19)/t9-,10-,11-,12-,14+/m0/s1
AuxInfo	1/1/N:13,14,1,2,3,4,5,6,10,9,11,8,7,12,19,18,20,15,17,21,16/E:(18,19)/F:13,14,1,2,3,4,5,6,10,9,11,8,7,12,19,18,20,17,15,21,16/rA:39cCCCCCCCCCCCCCCOOOOOOOHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;;s7;s8;s9;s10;s11;;s5s13;d7;s8s12;s7;s9;s10;s11;s6s12;s1;s2;s3;s4;s8;s9;s10;s11;s12;s13;s13;s13;s14;s14;s17;s18;s19;s20;/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;-1.2132,2.441,0;-.8675,1.5027,0;-.8675,.4975,0;;.8675,.4975,0;.8675,1.5027,0;4.2365,5.5982,0;3.8894,4.6604,0;-.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;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;3.7676,5.7718,0;4.7054,5.4247,0;4.41,6.0672,0;3.4205,4.8339,0;4.3584,4.4869,0;-2.3716,3.08,0;-1.9551,-1.2359,0;.9521,-1.8113,0;2.1735,.2869,0;
Duplicates	ChEBI190909_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190909_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190909_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190909_s0.sdf