CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI190762_s0 (104657)

Formula C₁₈H₁₈O₁₁

MW 410.33

InChIKey KNQNRYICSYYPEJ-HPRFPMAVNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 47

Number_Heavy_Atoms 29

Number_Rings 3

Number_Bonds 49

Rotat_Bonds 11

Unbranched_Chain 2

Chiral_Centers 6

ONatoms 11

HB_Donor 5

HB_Acceptor 8

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 11

Lipinski_Violations 1

XLogP3 0

XLogP -1.44

logP -0.7404

PSA 183.96

MR 92.5495

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -400.64936

PM7_Total_Energy_ev -5701.09951

PM7_Electronic_Energy_ev -46097.27058

PM7_Dipole_Debye 1.64006

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.285

PM7_LUMO_Energy_ev -0.85

PM7_COSMO_Area_square_ang 354.98

PM7_COSMO_Volue_cubic_ang 437.79

PM7_Electron_Affinity_ev 0.85

PM7_Ionization_Energy_ev 9.285

PM7_Energy_Gap_ev 8.435

PM7_Global_Hardness_ev 4.2175

PM7_Global_Softness_ev 0.23710729104919975

PM7_Chemical_Potential_ev -5.0675

PM7_Electronigativity_ev 5.0675

PM7_Back_Donation_Energy_ev -1.054375

PM7_Electrophilicity_ev 3.0444050088915233

OPENEYE_Name (2~{S},3~{S},4~{S},5~{S},6~{R})-6-[(1~{S})-1-carboxy-2-(4-methoxybenzofuran-5-yl)-2-oxo-ethyl]-3,4,5-trihydroxy-tetrahydropyran-2-carboxylic acid

SMILES c1cc2c(cco2)c(c1C(=O)C(C(=O)O)C3C(C(C(C(O3)C(=O)O)O)O)O)OC

Canonical_SMILES COc1c(ccc2c1cco2)C(=O)[C@H]([C@H]1O[C@H](C(=O)O)[C@H]([C@H]([C@@H]1O)O)O)C(=O)O

InChI 1/C18H18O11/c1-27-14-6-4-5-28-8(6)3-2-7(14)10(19)9(17(23)24)15-12(21)11(20)13(22)16(29-15)18(25)26/h2-5,9,11-13,15-16,20-22H,1H3,(H,23,24)(H,25,26)/f/h23,25H

InChI_3D 1S/C18H18O11/c1-27-14-6-4-5-28-8(6)3-2-7(14)10(19)9(17(23)24)15-12(21)11(20)13(22)16(29-15)18(25)26/h2-5,9,11-13,15-16,20-22H,1H3,(H,23,24)(H,25,26)/t9-,11+,12+,13+,15-,16+/m1/s1

AuxInfo 1/1/N:17,1,2,3,4,5,6,7,18,9,14,15,13,8,16,12,11,10,19,27,28,26,21,25,20,24,29,22,23/E:(23,24)(25,26)/F:17,1,2,3,4,5,6,7,18,9,14,15,13,8,16,12,11,10,19,27,28,26,25,21,24,20,29,22,23/rA:47cCCCCCCCCCCCCCCCCCCOOOOOOOOOOOHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s3;s1;s2d5;s5d6;s6;;;s10;s12;s13;s14;s15;;s9s11s16;d9;d10;d11;s4s7;s12s16;s10;s11;s13;s14;s15;s8s17;s1;s2;s3;s4;s12;s13;s14;s15;s16;s17;s17;s17;s18;s24;s25;s26;s27;s28;/rC:0,1.0058,0;.868,1.5138,0;2.6938,-.3125,0;3.2858,.5023,0;1.736,-.0012,0;;1.736,1.0058,0;.868,-.4978,0;-.8653,-.5013,0;-2.9696,4.3305,0;-2.2308,-.8693,0;-2.9568,2.5805,0;-3.9476,2.7498,0;-4.5841,1.9784,0;-4.2397,1.0395,0;-3.2489,.8703,0;1.7332,-1.9983,0;-1.732,-.0025,0;-.8639,-1.5013,0;-2.1073,4.8368,0;-3.2308,-.8707,0;2.6938,1.3169,0;-2.6024,1.64,0;-3.8393,4.8241,0;-1.7295,-1.7346,0;-5.4695,3.6137,0;-6.0957,1.0967,0;-4.232,-.7105,0;.8675,-1.4978,0;-.4337,1.2545,0;.868,2.0138,0;2.8483,-.788,0;3.7858,.5023,0;-2.4652,2.6719,0;-3.7796,3.2207,0;-4.9079,2.3594,0;-4.7318,.951,0;-3.4183,.3999,0;1.483,-2.4311,0;1.9835,-1.5654,0;2.1661,-2.2485,0;-1.4827,.4309,0;-3.843,5.3241,0;-1.9789,-2.1679,0;-5.4732,4.1136,0;-6.5298,1.3448,0;-4.6639,-.9624,0;

Duplicates ChEBI190762_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190762_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190762_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190762_s0.sdf

Formula	C₁₈H₁₈O₁₁
MW	410.33
InChIKey	KNQNRYICSYYPEJ-HPRFPMAVNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	47
Number_Heavy_Atoms	29
Number_Rings	3
Number_Bonds	49
Rotat_Bonds	11
Unbranched_Chain	2
Chiral_Centers	6
ONatoms	11
HB_Donor	5
HB_Acceptor	8
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	11
Lipinski_Violations	1
XLogP3	0
XLogP	-1.44
logP	-0.7404
PSA	183.96
MR	92.5495
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-400.64936
PM7_Total_Energy_ev	-5701.09951
PM7_Electronic_Energy_ev	-46097.27058
PM7_Dipole_Debye	1.64006
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.285
PM7_LUMO_Energy_ev	-0.85
PM7_COSMO_Area_square_ang	354.98
PM7_COSMO_Volue_cubic_ang	437.79
PM7_Electron_Affinity_ev	0.85
PM7_Ionization_Energy_ev	9.285
PM7_Energy_Gap_ev	8.435
PM7_Global_Hardness_ev	4.2175
PM7_Global_Softness_ev	0.23710729104919975
PM7_Chemical_Potential_ev	-5.0675
PM7_Electronigativity_ev	5.0675
PM7_Back_Donation_Energy_ev	-1.054375
PM7_Electrophilicity_ev	3.0444050088915233
OPENEYE_Name	(2~{S},3~{S},4~{S},5~{S},6~{R})-6-[(1~{S})-1-carboxy-2-(4-methoxybenzofuran-5-yl)-2-oxo-ethyl]-3,4,5-trihydroxy-tetrahydropyran-2-carboxylic acid
SMILES	c1cc2c(cco2)c(c1C(=O)C(C(=O)O)C3C(C(C(C(O3)C(=O)O)O)O)O)OC
Canonical_SMILES	COc1c(ccc2c1cco2)C(=O)[C@H]([C@H]1O[C@H](C(=O)O)[C@H]([C@H]([C@@H]1O)O)O)C(=O)O
InChI	1/C18H18O11/c1-27-14-6-4-5-28-8(6)3-2-7(14)10(19)9(17(23)24)15-12(21)11(20)13(22)16(29-15)18(25)26/h2-5,9,11-13,15-16,20-22H,1H3,(H,23,24)(H,25,26)/f/h23,25H
InChI_3D	1S/C18H18O11/c1-27-14-6-4-5-28-8(6)3-2-7(14)10(19)9(17(23)24)15-12(21)11(20)13(22)16(29-15)18(25)26/h2-5,9,11-13,15-16,20-22H,1H3,(H,23,24)(H,25,26)/t9-,11+,12+,13+,15-,16+/m1/s1
AuxInfo	1/1/N:17,1,2,3,4,5,6,7,18,9,14,15,13,8,16,12,11,10,19,27,28,26,21,25,20,24,29,22,23/E:(23,24)(25,26)/F:17,1,2,3,4,5,6,7,18,9,14,15,13,8,16,12,11,10,19,27,28,26,25,21,24,20,29,22,23/rA:47cCCCCCCCCCCCCCCCCCCOOOOOOOOOOOHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s3;s1;s2d5;s5d6;s6;;;s10;s12;s13;s14;s15;;s9s11s16;d9;d10;d11;s4s7;s12s16;s10;s11;s13;s14;s15;s8s17;s1;s2;s3;s4;s12;s13;s14;s15;s16;s17;s17;s17;s18;s24;s25;s26;s27;s28;/rC:0,1.0058,0;.868,1.5138,0;2.6938,-.3125,0;3.2858,.5023,0;1.736,-.0012,0;;1.736,1.0058,0;.868,-.4978,0;-.8653,-.5013,0;-2.9696,4.3305,0;-2.2308,-.8693,0;-2.9568,2.5805,0;-3.9476,2.7498,0;-4.5841,1.9784,0;-4.2397,1.0395,0;-3.2489,.8703,0;1.7332,-1.9983,0;-1.732,-.0025,0;-.8639,-1.5013,0;-2.1073,4.8368,0;-3.2308,-.8707,0;2.6938,1.3169,0;-2.6024,1.64,0;-3.8393,4.8241,0;-1.7295,-1.7346,0;-5.4695,3.6137,0;-6.0957,1.0967,0;-4.232,-.7105,0;.8675,-1.4978,0;-.4337,1.2545,0;.868,2.0138,0;2.8483,-.788,0;3.7858,.5023,0;-2.4652,2.6719,0;-3.7796,3.2207,0;-4.9079,2.3594,0;-4.7318,.951,0;-3.4183,.3999,0;1.483,-2.4311,0;1.9835,-1.5654,0;2.1661,-2.2485,0;-1.4827,.4309,0;-3.843,5.3241,0;-1.9789,-2.1679,0;-5.4732,4.1136,0;-6.5298,1.3448,0;-4.6639,-.9624,0;
Duplicates	ChEBI190762_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190762_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190762_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190762_s0.sdf