CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI193393_s0 (106737)

Formula C₁₄H₁₈O₇

MW 298.29

InChIKey VCVXAAYLLIDUGA-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 -272.5178

PM7_Total_Energy_ev -4029.35047

PM7_Electronic_Energy_ev -27666.58643

PM7_Dipole_Debye 3.52593

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.3

PM7_LUMO_Energy_ev -0.093

PM7_COSMO_Area_square_ang 304.69

PM7_COSMO_Volue_cubic_ang 337.01

PM7_Electron_Affinity_ev 0.093

PM7_Ionization_Energy_ev 9.3

PM7_Energy_Gap_ev 9.207

PM7_Global_Hardness_ev 4.6035

PM7_Global_Softness_ev 0.21722602367763658

PM7_Chemical_Potential_ev -4.6965

PM7_Electronigativity_ev 4.6965

PM7_Back_Donation_Energy_ev -1.150875

PM7_Electrophilicity_ev 2.395689393939394

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

SMILES c1cc(ccc1CC)OC2C(C(C(C(O2)C(=O)O)O)O)O

Canonical_SMILES CCc1ccc(cc1)O[C@@H]1O[C@H](C(=O)O)[C@H]([C@@H]([C@@H]1O)O)O

InChI 1/C14H18O7/c1-2-7-3-5-8(6-4-7)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/c1-2-7-3-5-8(6-4-7)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:(3,4)(5,6)(18,19)/F:13,14,1,2,3,4,5,6,10,9,11,8,7,12,19,18,20,17,15,21,16/E:(3,4)(5,6)/rA:39cCCCCCCCCCCCCCCOOOOOOOHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;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;3.5424,3.7226,0;2.8463,1.8421,0;2.5517,3.5519,0;4.1799,2.9521,0;2.1987,2.6108,0;-1.2132,2.441,0;-.8675,1.5027,0;-.8675,.4975,0;;.8675,.4975,0;.8675,1.5027,0;6.1509,3.2917,0;5.1654,3.1219,0;-.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;3.7159,4.1915,0;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;6.066,3.7844,0;6.2358,2.7989,0;6.6436,3.3766,0;5.0805,3.6146,0;5.2503,2.6292,0;-2.3716,3.08,0;-1.9551,-1.2359,0;.9521,-1.8113,0;2.1735,.2869,0;

Duplicates ChEBI193393_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193393_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193393_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193393_s0.sdf

Formula	C₁₄H₁₈O₇
MW	298.29
InChIKey	VCVXAAYLLIDUGA-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	-272.5178
PM7_Total_Energy_ev	-4029.35047
PM7_Electronic_Energy_ev	-27666.58643
PM7_Dipole_Debye	3.52593
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.3
PM7_LUMO_Energy_ev	-0.093
PM7_COSMO_Area_square_ang	304.69
PM7_COSMO_Volue_cubic_ang	337.01
PM7_Electron_Affinity_ev	0.093
PM7_Ionization_Energy_ev	9.3
PM7_Energy_Gap_ev	9.207
PM7_Global_Hardness_ev	4.6035
PM7_Global_Softness_ev	0.21722602367763658
PM7_Chemical_Potential_ev	-4.6965
PM7_Electronigativity_ev	4.6965
PM7_Back_Donation_Energy_ev	-1.150875
PM7_Electrophilicity_ev	2.395689393939394
OPENEYE_Name	(2~{S},3~{S},4~{S},5~{S},6~{S})-6-(4-ethylphenoxy)-3,4,5-trihydroxy-tetrahydropyran-2-carboxylic acid
SMILES	c1cc(ccc1CC)OC2C(C(C(C(O2)C(=O)O)O)O)O
Canonical_SMILES	CCc1ccc(cc1)O[C@@H]1O[C@H](C(=O)O)[C@H]([C@@H]([C@@H]1O)O)O
InChI	1/C14H18O7/c1-2-7-3-5-8(6-4-7)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/c1-2-7-3-5-8(6-4-7)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:(3,4)(5,6)(18,19)/F:13,14,1,2,3,4,5,6,10,9,11,8,7,12,19,18,20,17,15,21,16/E:(3,4)(5,6)/rA:39cCCCCCCCCCCCCCCOOOOOOOHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;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;3.5424,3.7226,0;2.8463,1.8421,0;2.5517,3.5519,0;4.1799,2.9521,0;2.1987,2.6108,0;-1.2132,2.441,0;-.8675,1.5027,0;-.8675,.4975,0;;.8675,.4975,0;.8675,1.5027,0;6.1509,3.2917,0;5.1654,3.1219,0;-.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;3.7159,4.1915,0;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;6.066,3.7844,0;6.2358,2.7989,0;6.6436,3.3766,0;5.0805,3.6146,0;5.2503,2.6292,0;-2.3716,3.08,0;-1.9551,-1.2359,0;.9521,-1.8113,0;2.1735,.2869,0;
Duplicates	ChEBI193393_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193393_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193393_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193393_s0.sdf