CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI193185_s0 (106565)

Formula C₁₇H₁₆O₉

MW 364.31

InChIKey MMWKZXAYWRUJJX-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 42

Number_Heavy_Atoms 26

Number_Rings 3

Number_Bonds 44

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 9

HB_Donor 4

HB_Acceptor 6

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP -0.88

logP 0.9992

PSA 146.66

MR 88.5948

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -297.53034

PM7_Total_Energy_ev -4959.80946

PM7_Electronic_Energy_ev -36995.5303

PM7_Dipole_Debye 1.51728

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.494

PM7_LUMO_Energy_ev -1.307

PM7_COSMO_Area_square_ang 335.73

PM7_COSMO_Volue_cubic_ang 384.28

PM7_Electron_Affinity_ev 1.307

PM7_Ionization_Energy_ev 9.494

PM7_Energy_Gap_ev 8.187

PM7_Global_Hardness_ev 4.0935

PM7_Global_Softness_ev 0.2442897276169537

PM7_Chemical_Potential_ev -5.4005

PM7_Electronigativity_ev 5.4005

PM7_Back_Donation_Energy_ev -1.023375

PM7_Electrophilicity_ev 3.562403841455967

OPENEYE_Name 3,5,7-trihydroxy-2-[(1~{S})-1-hydroxy-3-methoxy-4-oxo-cyclohex-2-en-1-yl]-6-methoxy-chromen-4-one

SMILES c1c2c(c(c(c1O)OC)O)c(=O)c(c(o2)C3(C=C(C(=O)CC3)OC)O)O

Canonical_SMILES COC1=C[C@@](O)(CCC1=O)c1oc2cc(O)c(c(c2c(=O)c1O)O)OC

InChI 1/C17H16O9/c1-24-10-6-17(23,4-3-7(10)18)16-14(22)12(20)11-9(26-16)5-8(19)15(25-2)13(11)21/h5-6,19,21-23H,3-4H2,1-2H3

InChI_3D 1S/C17H16O9/c1-24-10-6-17(23,4-3-7(10)18)16-14(22)12(20)11-9(26-16)5-8(19)15(25-2)13(11)21/h5-6,19,21-23H,3-4H2,1-2H3/t17-/m0/s1

AuxInfo 1/0/N:17,16,13,14,1,7,12,4,3,9,2,8,5,10,6,11,15,19,21,18,22,23,24,26,25,20/rA:42cCCCCCCCCCCCCCCCCCOOOOOOOOOHHHHHHHHHHHHHHHH/rB:;d1s2;s1;d2;d4s5;;s2;d7;s8;d10;s9;s12;s13;s7s11s14;;;d8;d12;s3s11;s4;s5;s10;s15;s6s16;s9s17;s1;s7;s13;s13;s14;s14;s16;s16;s16;s17;s17;s17;s21;s22;s23;s24;/rC:.868,1.5138,0;1.736,-.0012,0;1.7374,1.0057,0;0,1.0057,0;.868,-.4978,0;;5.3356,1.6697,0;2.6026,-.5032,0;5.6808,2.6083,0;3.4761,-.0036,0;3.4774,1.0034,0;5.045,3.3802,0;4.054,3.2119,0;3.6988,2.2716,0;4.3446,1.5014,0;-.8639,-1.5013,0;7.0146,3.7133,0;2.5998,-1.5032,0;5.3943,4.3172,0;2.6052,1.5109,0;-.8675,1.5031,0;.8675,-1.4978,0;4.3408,-.5059,0;4.6826,.5602,0;-.8653,-.5013,0;6.6667,2.7758,0;.8678,2.0138,0;5.6551,1.2852,0;3.5625,3.3037,0;4.0581,3.7119,0;3.3757,1.89,0;3.2678,2.5252,0;-1.3639,-1.502,0;-.3639,-1.5005,0;-.8631,-2.0012,0;6.5458,3.8872,0;7.4833,3.5393,0;7.1885,4.1821,0;-1.2998,1.2518,0;1.3004,-1.748,0;4.3394,-1.0059,0;5.1746,.4713,0;

Duplicates ChEBI193185_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193000-0000193249/ChEBI193185_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193000-0000193249/ChEBI193185_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193000-0000193249/ChEBI193185_s0.sdf

Formula	C₁₇H₁₆O₉
MW	364.31
InChIKey	MMWKZXAYWRUJJX-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	42
Number_Heavy_Atoms	26
Number_Rings	3
Number_Bonds	44
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	9
HB_Donor	4
HB_Acceptor	6
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	-0.88
logP	0.9992
PSA	146.66
MR	88.5948
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-297.53034
PM7_Total_Energy_ev	-4959.80946
PM7_Electronic_Energy_ev	-36995.5303
PM7_Dipole_Debye	1.51728
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.494
PM7_LUMO_Energy_ev	-1.307
PM7_COSMO_Area_square_ang	335.73
PM7_COSMO_Volue_cubic_ang	384.28
PM7_Electron_Affinity_ev	1.307
PM7_Ionization_Energy_ev	9.494
PM7_Energy_Gap_ev	8.187
PM7_Global_Hardness_ev	4.0935
PM7_Global_Softness_ev	0.2442897276169537
PM7_Chemical_Potential_ev	-5.4005
PM7_Electronigativity_ev	5.4005
PM7_Back_Donation_Energy_ev	-1.023375
PM7_Electrophilicity_ev	3.562403841455967
OPENEYE_Name	3,5,7-trihydroxy-2-[(1~{S})-1-hydroxy-3-methoxy-4-oxo-cyclohex-2-en-1-yl]-6-methoxy-chromen-4-one
SMILES	c1c2c(c(c(c1O)OC)O)c(=O)c(c(o2)C3(C=C(C(=O)CC3)OC)O)O
Canonical_SMILES	COC1=C[C@@](O)(CCC1=O)c1oc2cc(O)c(c(c2c(=O)c1O)O)OC
InChI	1/C17H16O9/c1-24-10-6-17(23,4-3-7(10)18)16-14(22)12(20)11-9(26-16)5-8(19)15(25-2)13(11)21/h5-6,19,21-23H,3-4H2,1-2H3
InChI_3D	1S/C17H16O9/c1-24-10-6-17(23,4-3-7(10)18)16-14(22)12(20)11-9(26-16)5-8(19)15(25-2)13(11)21/h5-6,19,21-23H,3-4H2,1-2H3/t17-/m0/s1
AuxInfo	1/0/N:17,16,13,14,1,7,12,4,3,9,2,8,5,10,6,11,15,19,21,18,22,23,24,26,25,20/rA:42cCCCCCCCCCCCCCCCCCOOOOOOOOOHHHHHHHHHHHHHHHH/rB:;d1s2;s1;d2;d4s5;;s2;d7;s8;d10;s9;s12;s13;s7s11s14;;;d8;d12;s3s11;s4;s5;s10;s15;s6s16;s9s17;s1;s7;s13;s13;s14;s14;s16;s16;s16;s17;s17;s17;s21;s22;s23;s24;/rC:.868,1.5138,0;1.736,-.0012,0;1.7374,1.0057,0;0,1.0057,0;.868,-.4978,0;;5.3356,1.6697,0;2.6026,-.5032,0;5.6808,2.6083,0;3.4761,-.0036,0;3.4774,1.0034,0;5.045,3.3802,0;4.054,3.2119,0;3.6988,2.2716,0;4.3446,1.5014,0;-.8639,-1.5013,0;7.0146,3.7133,0;2.5998,-1.5032,0;5.3943,4.3172,0;2.6052,1.5109,0;-.8675,1.5031,0;.8675,-1.4978,0;4.3408,-.5059,0;4.6826,.5602,0;-.8653,-.5013,0;6.6667,2.7758,0;.8678,2.0138,0;5.6551,1.2852,0;3.5625,3.3037,0;4.0581,3.7119,0;3.3757,1.89,0;3.2678,2.5252,0;-1.3639,-1.502,0;-.3639,-1.5005,0;-.8631,-2.0012,0;6.5458,3.8872,0;7.4833,3.5393,0;7.1885,4.1821,0;-1.2998,1.2518,0;1.3004,-1.748,0;4.3394,-1.0059,0;5.1746,.4713,0;
Duplicates	ChEBI193185_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193000-0000193249/ChEBI193185_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193000-0000193249/ChEBI193185_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193000-0000193249/ChEBI193185_s0.sdf