CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI3094 (1020)

Formula C₁₆H₁₈O₉

MW 354.31

InChIKey XTZWWMZDVUKEDJ-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 43

Number_Heavy_Atoms 25

Number_Rings 3

Number_Bonds 45

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 5

ONatoms 9

HB_Donor 6

HB_Acceptor 7

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 9

Lipinski_Violations 1

XLogP3 0

XLogP -2.36

logP -0.9725

PSA 160.82

MR 84.1152

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -355.15573

PM7_Total_Energy_ev -4865.92025

PM7_Electronic_Energy_ev -36299.51982

PM7_Dipole_Debye 9.1276

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.897

PM7_LUMO_Energy_ev -1.044

PM7_COSMO_Area_square_ang 325.48

PM7_COSMO_Volue_cubic_ang 375.6

PM7_Electron_Affinity_ev 1.044

PM7_Ionization_Energy_ev 9.897

PM7_Energy_Gap_ev 8.853

PM7_Global_Hardness_ev 4.4265

PM7_Global_Softness_ev 0.22591212018524795

PM7_Chemical_Potential_ev -5.4705

PM7_Electronigativity_ev 5.4705

PM7_Back_Donation_Energy_ev -1.106625

PM7_Electrophilicity_ev 3.380364876313114

OPENEYE_Name 5,7-dihydroxy-2-methyl-6-[(2~{S},3~{R},4~{R},5~{S},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]chromen-4-one

SMILES c1c2c(c(c(c1O)C3C(C(C(C(O3)CO)O)O)O)O)c(=O)cc(o2)C

Canonical_SMILES OC[C@H]1O[C@H]([C@@H]([C@H]([C@@H]1O)O)O)c1c(O)cc2c(c1O)c(=O)cc(o2)C

InChI 1/C16H18O9/c1-5-2-6(18)10-8(24-5)3-7(19)11(13(10)21)16-15(23)14(22)12(20)9(4-17)25-16/h2-3,9,12,14-17,19-23H,4H2,1H3

InChI_3D 1S/C16H18O9/c1-5-2-6(18)10-8(24-5)3-7(19)11(13(10)21)16-15(23)14(22)12(20)9(4-17)25-16/h2-3,9,12,14-17,19-23H,4H2,1H3/t9-,12-,14+,15-,16+/m1/s1

AuxInfo 1/0/N:15,7,1,16,9,8,5,4,14,2,3,13,6,12,11,10,25,17,20,24,21,23,22,18,19/rA:43cCCCCCCCCCCCCCCCCOOOOOOOOOHHHHHHHHHHHHHHHHHH/rB:;;d1s2;s1d3;d2s3;;s2s7;d7;s3;s10;s11;s12;s13;s9;s14;d8;s4s9;s10s14;s5;s6;s11;s12;s13;s16;s1;s7;s10;s11;s12;s13;s14;s15;s15;s15;s16;s16;s20;s21;s22;s23;s24;s25;/rC:.868,1.5138,0;1.736,-.0012,0;;1.7374,1.0057,0;0,1.0057,0;.868,-.4978,0;3.4761,-.0036,0;2.6026,-.5032,0;3.4774,1.0034,0;-1.5143,-.8772,0;-.8655,-1.645,0;-1.2071,-2.5849,0;-2.1908,-2.7648,0;-2.8396,-1.997,0;4.3446,1.5014,0;-4.3615,-1.1331,0;2.5998,-1.5032,0;2.6052,1.5109,0;-2.5046,-1.0493,0;-.8675,1.5031,0;.8675,-1.4978,0;.6513,-2.5178,0;-1.1994,-4.3349,0;-3.7025,-3.6464,0;-5.2312,-.6395,0;.8678,2.0138,0;3.9084,-.2548,0;-1.685,-.4073,0;-.5451,-1.2612,0;-.7145,-2.6705,0;-2.0173,-3.2337,0;-3.1589,-2.3817,0;4.0956,1.935,0;4.5936,1.0678,0;4.7782,1.7504,0;-4.1147,-.6983,0;-4.6083,-1.568,0;-1.2998,1.2518,0;1.3004,-1.748,0;.6521,-3.0178,0;-.7653,-4.583,0;-3.7003,-4.1464,0;-5.2348,-.1395,0;

Duplicates ChEBI3094

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/ChEBI3094.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/ChEBI3094.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/ChEBI3094.sdf

Formula	C₁₆H₁₈O₉
MW	354.31
InChIKey	XTZWWMZDVUKEDJ-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	43
Number_Heavy_Atoms	25
Number_Rings	3
Number_Bonds	45
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	5
ONatoms	9
HB_Donor	6
HB_Acceptor	7
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	9
Lipinski_Violations	1
XLogP3	0
XLogP	-2.36
logP	-0.9725
PSA	160.82
MR	84.1152
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-355.15573
PM7_Total_Energy_ev	-4865.92025
PM7_Electronic_Energy_ev	-36299.51982
PM7_Dipole_Debye	9.1276
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.897
PM7_LUMO_Energy_ev	-1.044
PM7_COSMO_Area_square_ang	325.48
PM7_COSMO_Volue_cubic_ang	375.6
PM7_Electron_Affinity_ev	1.044
PM7_Ionization_Energy_ev	9.897
PM7_Energy_Gap_ev	8.853
PM7_Global_Hardness_ev	4.4265
PM7_Global_Softness_ev	0.22591212018524795
PM7_Chemical_Potential_ev	-5.4705
PM7_Electronigativity_ev	5.4705
PM7_Back_Donation_Energy_ev	-1.106625
PM7_Electrophilicity_ev	3.380364876313114
OPENEYE_Name	5,7-dihydroxy-2-methyl-6-[(2~{S},3~{R},4~{R},5~{S},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]chromen-4-one
SMILES	c1c2c(c(c(c1O)C3C(C(C(C(O3)CO)O)O)O)O)c(=O)cc(o2)C
Canonical_SMILES	OC[C@H]1O[C@H]([C@@H]([C@H]([C@@H]1O)O)O)c1c(O)cc2c(c1O)c(=O)cc(o2)C
InChI	1/C16H18O9/c1-5-2-6(18)10-8(24-5)3-7(19)11(13(10)21)16-15(23)14(22)12(20)9(4-17)25-16/h2-3,9,12,14-17,19-23H,4H2,1H3
InChI_3D	1S/C16H18O9/c1-5-2-6(18)10-8(24-5)3-7(19)11(13(10)21)16-15(23)14(22)12(20)9(4-17)25-16/h2-3,9,12,14-17,19-23H,4H2,1H3/t9-,12-,14+,15-,16+/m1/s1
AuxInfo	1/0/N:15,7,1,16,9,8,5,4,14,2,3,13,6,12,11,10,25,17,20,24,21,23,22,18,19/rA:43cCCCCCCCCCCCCCCCCOOOOOOOOOHHHHHHHHHHHHHHHHHH/rB:;;d1s2;s1d3;d2s3;;s2s7;d7;s3;s10;s11;s12;s13;s9;s14;d8;s4s9;s10s14;s5;s6;s11;s12;s13;s16;s1;s7;s10;s11;s12;s13;s14;s15;s15;s15;s16;s16;s20;s21;s22;s23;s24;s25;/rC:.868,1.5138,0;1.736,-.0012,0;;1.7374,1.0057,0;0,1.0057,0;.868,-.4978,0;3.4761,-.0036,0;2.6026,-.5032,0;3.4774,1.0034,0;-1.5143,-.8772,0;-.8655,-1.645,0;-1.2071,-2.5849,0;-2.1908,-2.7648,0;-2.8396,-1.997,0;4.3446,1.5014,0;-4.3615,-1.1331,0;2.5998,-1.5032,0;2.6052,1.5109,0;-2.5046,-1.0493,0;-.8675,1.5031,0;.8675,-1.4978,0;.6513,-2.5178,0;-1.1994,-4.3349,0;-3.7025,-3.6464,0;-5.2312,-.6395,0;.8678,2.0138,0;3.9084,-.2548,0;-1.685,-.4073,0;-.5451,-1.2612,0;-.7145,-2.6705,0;-2.0173,-3.2337,0;-3.1589,-2.3817,0;4.0956,1.935,0;4.5936,1.0678,0;4.7782,1.7504,0;-4.1147,-.6983,0;-4.6083,-1.568,0;-1.2998,1.2518,0;1.3004,-1.748,0;.6521,-3.0178,0;-.7653,-4.583,0;-3.7003,-4.1464,0;-5.2348,-.1395,0;
Duplicates	ChEBI3094
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/ChEBI3094.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/ChEBI3094.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/ChEBI3094.sdf