CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI189508 (103715)

Formula C₁₇H₁₈O₆

MW 318.33

InChIKey CWMIROLCTHMEEO-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 41

Number_Heavy_Atoms 23

Number_Rings 3

Number_Bonds 43

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 4

ONatoms 6

HB_Donor 4

HB_Acceptor 5

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP -0.69

logP 0.2272

PSA 111.13

MR 81.3172

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -208.24506

PM7_Total_Energy_ev -4102.23647

PM7_Electronic_Energy_ev -30212.69479

PM7_Dipole_Debye 5.45049

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.793

PM7_LUMO_Energy_ev -0.722

PM7_COSMO_Area_square_ang 312.46

PM7_COSMO_Volue_cubic_ang 371.03

PM7_Electron_Affinity_ev 0.722

PM7_Ionization_Energy_ev 9.793

PM7_Energy_Gap_ev 9.071

PM7_Global_Hardness_ev 4.5355

PM7_Global_Softness_ev 0.22048285745783266

PM7_Chemical_Potential_ev -5.2575

PM7_Electronigativity_ev 5.2575

PM7_Back_Donation_Energy_ev -1.133875

PM7_Electrophilicity_ev 3.0472170929335243

OPENEYE_Name (5~{S},6~{R},7~{R},8~{S})-5,6,7,8-tetrahydroxy-2-(2-phenylethyl)-5,6,7,8-tetrahydrochromen-4-one

SMILES c1ccc(cc1)CCc2cc(=O)c3c(o2)C(C(C(C3O)O)O)O

Canonical_SMILES O[C@@H]1[C@H](O)[C@@H](O)c2c([C@H]1O)oc(cc2=O)CCc1ccccc1

InChI 1/C17H18O6/c18-11-8-10(7-6-9-4-2-1-3-5-9)23-17-12(11)13(19)14(20)15(21)16(17)22/h1-5,8,13-16,19-22H,6-7H2

InChI_3D 1S/C17H18O6/c18-11-8-10(7-6-9-4-2-1-3-5-9)23-17-12(11)13(19)14(20)15(21)16(17)22/h1-5,8,13-16,19-22H,6-7H2/t13-,14+,15+,16-/m0/s1

AuxInfo 1/0/N:1,2,3,4,5,16,17,7,6,10,11,8,12,14,15,13,9,18,20,22,23,21,19/E:(2,3)(4,5)/rA:41cCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;d8;d7;s7s8;s8;s9;s12;s13s14;s6;s10s16;d11;s9s10;s12;s13;s14;s15;s1;s2;s3;s4;s5;s7;s12;s13;s14;s15;s16;s16;s17;s17;s20;s21;s22;s23;/rC:7.8224,3.4985,0;7.8229,2.4984,0;6.9589,4.003,0;6.9512,1.9979,0;6.0872,3.5024,0;6.079,2.4973,0;3.4761,-.0036,0;1.736,-.0012,0;1.7374,1.0057,0;3.4774,1.0034,0;2.6026,-.5032,0;.868,-.4978,0;.868,1.5138,0;;0,1.0057,0;5.2118,1.9994,0;4.3446,1.5014,0;2.5998,-1.5032,0;2.6052,1.5109,0;1.5095,-1.2649,0;-.2599,2.8519,0;-.5954,-1.6456,0;-1.7228,.6984,0;8.256,3.7475,0;8.2557,2.248,0;6.9608,4.503,0;6.9515,1.4979,0;5.6556,3.7547,0;3.9084,-.2548,0;.5468,-.881,0;1.19,1.8963,0;-.4925,.0863,0;-.1729,1.4749,0;5.4608,1.5658,0;4.9628,2.4329,0;4.0956,1.935,0;4.5936,1.0678,0;1.3377,-1.7345,0;-.0899,3.3221,0;-1.0876,-1.7334,0;-2.045,1.0808,0;

Duplicates ChEBI189508

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189500-0000189749/ChEBI189508.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189500-0000189749/ChEBI189508.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189500-0000189749/ChEBI189508.sdf

Formula	C₁₇H₁₈O₆
MW	318.33
InChIKey	CWMIROLCTHMEEO-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	41
Number_Heavy_Atoms	23
Number_Rings	3
Number_Bonds	43
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	4
ONatoms	6
HB_Donor	4
HB_Acceptor	5
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	-0.69
logP	0.2272
PSA	111.13
MR	81.3172
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-208.24506
PM7_Total_Energy_ev	-4102.23647
PM7_Electronic_Energy_ev	-30212.69479
PM7_Dipole_Debye	5.45049
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.793
PM7_LUMO_Energy_ev	-0.722
PM7_COSMO_Area_square_ang	312.46
PM7_COSMO_Volue_cubic_ang	371.03
PM7_Electron_Affinity_ev	0.722
PM7_Ionization_Energy_ev	9.793
PM7_Energy_Gap_ev	9.071
PM7_Global_Hardness_ev	4.5355
PM7_Global_Softness_ev	0.22048285745783266
PM7_Chemical_Potential_ev	-5.2575
PM7_Electronigativity_ev	5.2575
PM7_Back_Donation_Energy_ev	-1.133875
PM7_Electrophilicity_ev	3.0472170929335243
OPENEYE_Name	(5~{S},6~{R},7~{R},8~{S})-5,6,7,8-tetrahydroxy-2-(2-phenylethyl)-5,6,7,8-tetrahydrochromen-4-one
SMILES	c1ccc(cc1)CCc2cc(=O)c3c(o2)C(C(C(C3O)O)O)O
Canonical_SMILES	O[C@@H]1[C@H](O)[C@@H](O)c2c([C@H]1O)oc(cc2=O)CCc1ccccc1
InChI	1/C17H18O6/c18-11-8-10(7-6-9-4-2-1-3-5-9)23-17-12(11)13(19)14(20)15(21)16(17)22/h1-5,8,13-16,19-22H,6-7H2
InChI_3D	1S/C17H18O6/c18-11-8-10(7-6-9-4-2-1-3-5-9)23-17-12(11)13(19)14(20)15(21)16(17)22/h1-5,8,13-16,19-22H,6-7H2/t13-,14+,15+,16-/m0/s1
AuxInfo	1/0/N:1,2,3,4,5,16,17,7,6,10,11,8,12,14,15,13,9,18,20,22,23,21,19/E:(2,3)(4,5)/rA:41cCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;d8;d7;s7s8;s8;s9;s12;s13s14;s6;s10s16;d11;s9s10;s12;s13;s14;s15;s1;s2;s3;s4;s5;s7;s12;s13;s14;s15;s16;s16;s17;s17;s20;s21;s22;s23;/rC:7.8224,3.4985,0;7.8229,2.4984,0;6.9589,4.003,0;6.9512,1.9979,0;6.0872,3.5024,0;6.079,2.4973,0;3.4761,-.0036,0;1.736,-.0012,0;1.7374,1.0057,0;3.4774,1.0034,0;2.6026,-.5032,0;.868,-.4978,0;.868,1.5138,0;;0,1.0057,0;5.2118,1.9994,0;4.3446,1.5014,0;2.5998,-1.5032,0;2.6052,1.5109,0;1.5095,-1.2649,0;-.2599,2.8519,0;-.5954,-1.6456,0;-1.7228,.6984,0;8.256,3.7475,0;8.2557,2.248,0;6.9608,4.503,0;6.9515,1.4979,0;5.6556,3.7547,0;3.9084,-.2548,0;.5468,-.881,0;1.19,1.8963,0;-.4925,.0863,0;-.1729,1.4749,0;5.4608,1.5658,0;4.9628,2.4329,0;4.0956,1.935,0;4.5936,1.0678,0;1.3377,-1.7345,0;-.0899,3.3221,0;-1.0876,-1.7334,0;-2.045,1.0808,0;
Duplicates	ChEBI189508
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189500-0000189749/ChEBI189508.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189500-0000189749/ChEBI189508.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189500-0000189749/ChEBI189508.sdf