CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI190783_s0 (104673)

Formula C₁₇H₂₂O₉

MW 370.36

InChIKey BXUWJJHBDQGKGF-QWOVJGMINA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 48

Number_Heavy_Atoms 26

Number_Rings 3

Number_Bonds 50

Rotat_Bonds 10

Unbranched_Chain 1

Chiral_Centers 6

ONatoms 9

HB_Donor 5

HB_Acceptor 6

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP -0.55

logP -0.6169

PSA 149.21

MR 86.4232

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -335.28949

PM7_Total_Energy_ev -5041.52698

PM7_Electronic_Energy_ev -39762.72401

PM7_Dipole_Debye 4.29025

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.215

PM7_LUMO_Energy_ev -0.196

PM7_COSMO_Area_square_ang 353.37

PM7_COSMO_Volue_cubic_ang 421.19

PM7_Electron_Affinity_ev 0.196

PM7_Ionization_Energy_ev 9.215

PM7_Energy_Gap_ev 9.019

PM7_Global_Hardness_ev 4.5095

PM7_Global_Softness_ev 0.22175407473112319

PM7_Chemical_Potential_ev -4.7055

PM7_Electronigativity_ev 4.7055

PM7_Back_Donation_Energy_ev -1.127375

PM7_Electrophilicity_ev 2.4550094522674355

OPENEYE_Name (2~{R},3~{R},4~{S},5~{S},6~{R})-6-[2-[[(2~{R})-3,3-dimethyloxiran-2-yl]methyl]-3-hydroxy-phenoxy]-3,4,5-trihydroxy-tetrahydropyran-2-carboxylic acid

SMILES c1cc(c(c(c1)OC2C(C(C(C(O2)C(=O)O)O)O)O)CC3C(O3)(C)C)O

Canonical_SMILES OC(=O)[C@@H]1O[C@H](Oc2cccc(c2C[C@H]2OC2(C)C)O)[C@H]([C@H]([C@H]1O)O)O

InChI 1/C17H22O9/c1-17(2)10(26-17)6-7-8(18)4-3-5-9(7)24-16-13(21)11(19)12(20)14(25-16)15(22)23/h3-5,10-14,16,18-21H,6H2,1-2H3,(H,22,23)/f/h22H

InChI_3D 1S/C17H22O9/c1-17(2)10(26-17)6-7-8(18)4-3-5-9(7)24-16-13(21)11(19)12(20)14(25-16)15(22)23/h3-5,10-14,16,18-21H,6H2,1-2H3,(H,22,23)/t10-,11+,12-,13+,14-,16+/m1/s1

AuxInfo 1/1/N:15,16,1,2,3,17,4,5,6,12,10,9,11,8,7,13,14,21,24,23,25,18,22,26,19,20/E:(1,2)(22,23)/F:15,16,1,2,3,17,4,5,6,12,10,9,11,8,7,13,14,21,24,23,25,22,18,26,19,20/E:(1,2)/rA:48cCCCCCCCCCCCCCCCCCOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;;s7;s8;s9;s10;;s11;s12;s14;s14;s4s12;d7;s8s13;s12s14;s5;s7;s9;s10;s11;s6s13;s1;s2;s3;s8;s9;s10;s11;s12;s13;s15;s15;s15;s16;s16;s16;s17;s17;s21;s22;s23;s24;s25;/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;1.2768,5.0928,0;.8675,1.5027,0;.4146,5.5994,0;-.5688,5.7812,0;1.0262,7.239,0;1.9143,4.3224,0;-.5734,3.2096,0;0,2.0104,0;.4058,4.5975,0;3.8894,4.6604,0;-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;-1.3597,1.4149,0;-1.36,.5838,0;-.321,-.3833,0;1.0376,.0273,0;1.6009,5.4735,0;1.3597,1.4149,0;-.6597,5.2896,0;-.4778,6.2729,0;-1.0604,5.8722,0;.5577,7.4138,0;1.4946,7.0643,0;1.2009,7.7075,0;1.529,4.0036,0;2.2995,4.6411,0;3.5701,5.0452,0;-2.3716,3.08,0;-1.9551,-1.2359,0;.9521,-1.8113,0;2.1735,.2869,0;

Duplicates ChEBI190783_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190783_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190783_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190783_s0.sdf

Formula	C₁₇H₂₂O₉
MW	370.36
InChIKey	BXUWJJHBDQGKGF-QWOVJGMINA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	48
Number_Heavy_Atoms	26
Number_Rings	3
Number_Bonds	50
Rotat_Bonds	10
Unbranched_Chain	1
Chiral_Centers	6
ONatoms	9
HB_Donor	5
HB_Acceptor	6
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	-0.55
logP	-0.6169
PSA	149.21
MR	86.4232
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-335.28949
PM7_Total_Energy_ev	-5041.52698
PM7_Electronic_Energy_ev	-39762.72401
PM7_Dipole_Debye	4.29025
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.215
PM7_LUMO_Energy_ev	-0.196
PM7_COSMO_Area_square_ang	353.37
PM7_COSMO_Volue_cubic_ang	421.19
PM7_Electron_Affinity_ev	0.196
PM7_Ionization_Energy_ev	9.215
PM7_Energy_Gap_ev	9.019
PM7_Global_Hardness_ev	4.5095
PM7_Global_Softness_ev	0.22175407473112319
PM7_Chemical_Potential_ev	-4.7055
PM7_Electronigativity_ev	4.7055
PM7_Back_Donation_Energy_ev	-1.127375
PM7_Electrophilicity_ev	2.4550094522674355
OPENEYE_Name	(2~{R},3~{R},4~{S},5~{S},6~{R})-6-[2-[[(2~{R})-3,3-dimethyloxiran-2-yl]methyl]-3-hydroxy-phenoxy]-3,4,5-trihydroxy-tetrahydropyran-2-carboxylic acid
SMILES	c1cc(c(c(c1)OC2C(C(C(C(O2)C(=O)O)O)O)O)CC3C(O3)(C)C)O
Canonical_SMILES	OC(=O)[C@@H]1O[C@H](Oc2cccc(c2C[C@H]2OC2(C)C)O)[C@H]([C@H]([C@H]1O)O)O
InChI	1/C17H22O9/c1-17(2)10(26-17)6-7-8(18)4-3-5-9(7)24-16-13(21)11(19)12(20)14(25-16)15(22)23/h3-5,10-14,16,18-21H,6H2,1-2H3,(H,22,23)/f/h22H
InChI_3D	1S/C17H22O9/c1-17(2)10(26-17)6-7-8(18)4-3-5-9(7)24-16-13(21)11(19)12(20)14(25-16)15(22)23/h3-5,10-14,16,18-21H,6H2,1-2H3,(H,22,23)/t10-,11+,12-,13+,14-,16+/m1/s1
AuxInfo	1/1/N:15,16,1,2,3,17,4,5,6,12,10,9,11,8,7,13,14,21,24,23,25,18,22,26,19,20/E:(1,2)(22,23)/F:15,16,1,2,3,17,4,5,6,12,10,9,11,8,7,13,14,21,24,23,25,22,18,26,19,20/E:(1,2)/rA:48cCCCCCCCCCCCCCCCCCOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;;s7;s8;s9;s10;;s11;s12;s14;s14;s4s12;d7;s8s13;s12s14;s5;s7;s9;s10;s11;s6s13;s1;s2;s3;s8;s9;s10;s11;s12;s13;s15;s15;s15;s16;s16;s16;s17;s17;s21;s22;s23;s24;s25;/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;1.2768,5.0928,0;.8675,1.5027,0;.4146,5.5994,0;-.5688,5.7812,0;1.0262,7.239,0;1.9143,4.3224,0;-.5734,3.2096,0;0,2.0104,0;.4058,4.5975,0;3.8894,4.6604,0;-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;-1.3597,1.4149,0;-1.36,.5838,0;-.321,-.3833,0;1.0376,.0273,0;1.6009,5.4735,0;1.3597,1.4149,0;-.6597,5.2896,0;-.4778,6.2729,0;-1.0604,5.8722,0;.5577,7.4138,0;1.4946,7.0643,0;1.2009,7.7075,0;1.529,4.0036,0;2.2995,4.6411,0;3.5701,5.0452,0;-2.3716,3.08,0;-1.9551,-1.2359,0;.9521,-1.8113,0;2.1735,.2869,0;
Duplicates	ChEBI190783_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190783_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190783_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190783_s0.sdf