CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI193364_s0 (106713)

Formula C₁₈H₁₈O₉

MW 378.33

InChIKey SZAAKMHDXVHOAE-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 45

Number_Heavy_Atoms 27

Number_Rings 3

Number_Bonds 47

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 9

HB_Donor 4

HB_Acceptor 5

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 0.31

logP 1.8576

PSA 134.91

MR 92.4695

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -297.28009

PM7_Total_Energy_ev -5109.64206

PM7_Electronic_Energy_ev -38782.96226

PM7_Dipole_Debye 5.45591

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.192

PM7_LUMO_Energy_ev -0.73

PM7_COSMO_Area_square_ang 357.99

PM7_COSMO_Volue_cubic_ang 402.36

PM7_Electron_Affinity_ev 0.73

PM7_Ionization_Energy_ev 9.192

PM7_Energy_Gap_ev 8.462

PM7_Global_Hardness_ev 4.231

PM7_Global_Softness_ev 0.2363507445048452

PM7_Chemical_Potential_ev -4.961

PM7_Electronigativity_ev 4.961

PM7_Back_Donation_Energy_ev -1.05775

PM7_Electrophilicity_ev 2.908475655873316

OPENEYE_Name (2~{R},3~{R})-2-(2,3-dihydroxy-4-methoxy-phenyl)-5,7-dihydroxy-3,6-dimethoxy-chroman-4-one

SMILES c1cc(c(c(c1C2C(C(=O)c3c(cc(c(c3O)OC)O)O2)OC)O)O)OC

Canonical_SMILES CO[C@H]1C(=O)c2c(O[C@@H]1c1ccc(c(c1O)O)OC)cc(c(c2O)OC)O

InChI 1/C18H18O9/c1-24-9-5-4-7(12(20)13(9)21)16-18(26-3)15(23)11-10(27-16)6-8(19)17(25-2)14(11)22/h4-6,16,18-22H,1-3H3

InChI_3D 1S/C18H18O9/c1-24-9-5-4-7(12(20)13(9)21)16-18(26-3)15(23)11-10(27-16)6-8(19)17(25-2)14(11)22/h4-6,16,18-22H,1-3H3/t16-,18+/m1/s1

AuxInfo 1/0/N:16,17,18,1,2,3,5,8,7,6,4,10,11,9,13,14,12,15,21,23,24,22,19,25,26,27,20/rA:45cCCCCCCCCCCCCCCCCCCOOOOOOOOOHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;d3s4;s2;s3;d4;d5;d7s10;d8s9;s4;s5;s13s14;;;;d13;s6s14;s8;s9;s10;s11;s7s16;s12s17;s15s18;s1;s2;s3;s14;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s21;s22;s23;s24;/rC:4.807,2.1146,0;5.1556,3.0519,0;.868,1.5138,0;1.736,-.0012,0;3.8219,1.9422,0;1.7374,1.0057,0;4.5127,3.8246,0;0,1.0057,0;.868,-.4978,0;3.179,2.7149,0;3.5211,3.66,0;;2.6026,-.5032,0;3.4774,1.0034,0;3.4761,-.0036,0;5.8474,4.9285,0;-.8639,-1.5013,0;6.1854,.4679,0;2.5998,-1.5032,0;2.6052,1.5109,0;-.8675,1.5031,0;.8675,-1.4978,0;2.194,2.5424,0;2.8815,4.4287,0;4.8614,4.7618,0;-.8653,-.5013,0;5.2002,.2965,0;5.1268,1.7303,0;5.6485,3.136,0;.8678,2.0138,0;3.9696,.9156,0;3.6456,-.474,0;5.9307,4.4355,0;5.764,5.4215,0;6.3404,5.0118,0;-1.3639,-1.502,0;-.3639,-1.5005,0;-.8631,-2.0012,0;6.0996,.9605,0;6.2711,-.0247,0;6.678,.5537,0;-1.2998,1.2518,0;1.3004,-1.748,0;1.873,2.9258,0;3.0544,4.8978,0;

Duplicates ChEBI193364_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193364_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193364_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193364_s0.sdf

Formula	C₁₈H₁₈O₉
MW	378.33
InChIKey	SZAAKMHDXVHOAE-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	45
Number_Heavy_Atoms	27
Number_Rings	3
Number_Bonds	47
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	9
HB_Donor	4
HB_Acceptor	5
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	0.31
logP	1.8576
PSA	134.91
MR	92.4695
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-297.28009
PM7_Total_Energy_ev	-5109.64206
PM7_Electronic_Energy_ev	-38782.96226
PM7_Dipole_Debye	5.45591
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.192
PM7_LUMO_Energy_ev	-0.73
PM7_COSMO_Area_square_ang	357.99
PM7_COSMO_Volue_cubic_ang	402.36
PM7_Electron_Affinity_ev	0.73
PM7_Ionization_Energy_ev	9.192
PM7_Energy_Gap_ev	8.462
PM7_Global_Hardness_ev	4.231
PM7_Global_Softness_ev	0.2363507445048452
PM7_Chemical_Potential_ev	-4.961
PM7_Electronigativity_ev	4.961
PM7_Back_Donation_Energy_ev	-1.05775
PM7_Electrophilicity_ev	2.908475655873316
OPENEYE_Name	(2~{R},3~{R})-2-(2,3-dihydroxy-4-methoxy-phenyl)-5,7-dihydroxy-3,6-dimethoxy-chroman-4-one
SMILES	c1cc(c(c(c1C2C(C(=O)c3c(cc(c(c3O)OC)O)O2)OC)O)O)OC
Canonical_SMILES	CO[C@H]1C(=O)c2c(O[C@@H]1c1ccc(c(c1O)O)OC)cc(c(c2O)OC)O
InChI	1/C18H18O9/c1-24-9-5-4-7(12(20)13(9)21)16-18(26-3)15(23)11-10(27-16)6-8(19)17(25-2)14(11)22/h4-6,16,18-22H,1-3H3
InChI_3D	1S/C18H18O9/c1-24-9-5-4-7(12(20)13(9)21)16-18(26-3)15(23)11-10(27-16)6-8(19)17(25-2)14(11)22/h4-6,16,18-22H,1-3H3/t16-,18+/m1/s1
AuxInfo	1/0/N:16,17,18,1,2,3,5,8,7,6,4,10,11,9,13,14,12,15,21,23,24,22,19,25,26,27,20/rA:45cCCCCCCCCCCCCCCCCCCOOOOOOOOOHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;d3s4;s2;s3;d4;d5;d7s10;d8s9;s4;s5;s13s14;;;;d13;s6s14;s8;s9;s10;s11;s7s16;s12s17;s15s18;s1;s2;s3;s14;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s21;s22;s23;s24;/rC:4.807,2.1146,0;5.1556,3.0519,0;.868,1.5138,0;1.736,-.0012,0;3.8219,1.9422,0;1.7374,1.0057,0;4.5127,3.8246,0;0,1.0057,0;.868,-.4978,0;3.179,2.7149,0;3.5211,3.66,0;;2.6026,-.5032,0;3.4774,1.0034,0;3.4761,-.0036,0;5.8474,4.9285,0;-.8639,-1.5013,0;6.1854,.4679,0;2.5998,-1.5032,0;2.6052,1.5109,0;-.8675,1.5031,0;.8675,-1.4978,0;2.194,2.5424,0;2.8815,4.4287,0;4.8614,4.7618,0;-.8653,-.5013,0;5.2002,.2965,0;5.1268,1.7303,0;5.6485,3.136,0;.8678,2.0138,0;3.9696,.9156,0;3.6456,-.474,0;5.9307,4.4355,0;5.764,5.4215,0;6.3404,5.0118,0;-1.3639,-1.502,0;-.3639,-1.5005,0;-.8631,-2.0012,0;6.0996,.9605,0;6.2711,-.0247,0;6.678,.5537,0;-1.2998,1.2518,0;1.3004,-1.748,0;1.873,2.9258,0;3.0544,4.8978,0;
Duplicates	ChEBI193364_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193364_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193364_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193364_s0.sdf