CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI185972 (100549)

Formula C₂₄H₁₈O₈

MW 434.4

InChIKey QGMULYBZWIWTIF-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 50

Number_Heavy_Atoms 32

Number_Rings 5

Number_Bonds 54

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 8

HB_Donor 4

HB_Acceptor 5

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 1.6

logP 3.4502

PSA 129.59

MR 115.315

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -236.04139

PM7_Total_Energy_ev -5552.04798

PM7_Electronic_Energy_ev -43401.19229

PM7_Dipole_Debye 6.55146

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.186

PM7_LUMO_Energy_ev -0.976

PM7_COSMO_Area_square_ang 416.28

PM7_COSMO_Volue_cubic_ang 471.05

PM7_Electron_Affinity_ev 0.976

PM7_Ionization_Energy_ev 9.186

PM7_Energy_Gap_ev 8.21

PM7_Global_Hardness_ev 4.105

PM7_Global_Softness_ev 0.243605359317905

PM7_Chemical_Potential_ev -5.081

PM7_Electronigativity_ev 5.081

PM7_Back_Donation_Energy_ev -1.02625

PM7_Electrophilicity_ev 3.1445263093788065

OPENEYE_Name 5,7-dihydroxy-2-[(2~{S},3~{S})-3-(hydroxymethyl)-2-(4-hydroxyphenyl)-2,3-dihydro-1,4-benzodioxin-6-yl]chromen-4-one

SMILES c1cc2c(cc1c3cc(=O)c4c(o3)cc(cc4O)O)OC(C(O2)c5ccc(cc5)O)CO

Canonical_SMILES OC[C@@H]1Oc2cc(ccc2O[C@H]1c1ccc(cc1)O)c1cc(=O)c2c(o1)cc(cc2O)O

InChI 1/C24H18O8/c25-11-22-24(12-1-4-14(26)5-2-12)32-18-6-3-13(7-20(18)31-22)19-10-17(29)23-16(28)8-15(27)9-21(23)30-19/h1-10,22,24-28H,11H2

InChI_3D 1S/C24H18O8/c25-11-22-24(12-1-4-14(26)5-2-12)32-18-6-3-13(7-20(18)31-22)19-10-17(29)23-16(28)8-15(27)9-21(23)30-19/h1-10,22,24-28H,11H2/t22-,24-/m0/s1

AuxInfo 1/0/N:2,3,1,5,6,4,7,9,8,19,24,12,10,16,17,18,21,13,20,14,15,23,11,22,32,29,30,31,25,26,28,27/E:(1,2)(4,5)/rA:50cCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOHHHHHHHHHHHHHHHHHH/rB:;;d1;d2;s3;;;;s1d7;;s2d3;s4;s7d13;d8s11;s5d6;s8d9;s9d11;;s10d19;s11s19;s12;s22;s23;d21;s15s20;s13s22;s14s23;s16;s17;s18;s24;s1;s2;s3;s4;s5;s6;s7;s8;s9;s19;s22;s23;s24;s24;s29;s30;s31;s32;/rC:;3.1706,1.7061,0;4.8009,1.1126,0;.8679,.5078,0;3.5145,2.6507,0;5.1448,2.0571,0;.8679,-1.5035,0;-3.4766,-1.0063,0;-4.3389,-2.5234,0;0,-1.0057,0;-2.6029,-2.5181,0;3.8156,.9419,0;1.7358,0,0;1.7371,-1.0057,0;-2.6053,-1.5112,0;4.5033,2.831,0;-4.3427,-1.5177,0;-3.4691,-3.0179,0;-.8628,-2.5139,0;-.8653,-1.5069,0;-1.7345,-3.0168,0;3.4735,.0022,0;3.4748,-1.0035,0;4.0724,-2.6483,0;-1.7334,-4.0168,0;-1.7394,-1.0027,0;2.6012,.5067,0;2.6038,-1.5046,0;4.8454,3.7706,0;-5.2121,-1.0235,0;-3.4658,-4.0179,0;4.4138,-3.5882,0;-.4337,.2487,0;2.6783,1.6186,0;5.1217,.7291,0;.8679,1.0078,0;3.192,3.0328,0;5.6375,2.1425,0;.8677,-2.0035,0;-3.4787,-.5063,0;-4.7706,-2.7756,0;-.4296,-2.7635,0;3.966,-.0843,0;3.9672,-.9165,0;4.5423,-2.4776,0;3.6024,-2.819,0;4.524,4.1537,0;-5.6434,-1.2765,0;-3.032,-4.2665,0;4.9062,-3.6753,0;

Duplicates ChEBI185972

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185750-0000185999/ChEBI185972.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185750-0000185999/ChEBI185972.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185750-0000185999/ChEBI185972.sdf

Formula	C₂₄H₁₈O₈
MW	434.4
InChIKey	QGMULYBZWIWTIF-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	50
Number_Heavy_Atoms	32
Number_Rings	5
Number_Bonds	54
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	8
HB_Donor	4
HB_Acceptor	5
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	1.6
logP	3.4502
PSA	129.59
MR	115.315
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-236.04139
PM7_Total_Energy_ev	-5552.04798
PM7_Electronic_Energy_ev	-43401.19229
PM7_Dipole_Debye	6.55146
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.186
PM7_LUMO_Energy_ev	-0.976
PM7_COSMO_Area_square_ang	416.28
PM7_COSMO_Volue_cubic_ang	471.05
PM7_Electron_Affinity_ev	0.976
PM7_Ionization_Energy_ev	9.186
PM7_Energy_Gap_ev	8.21
PM7_Global_Hardness_ev	4.105
PM7_Global_Softness_ev	0.243605359317905
PM7_Chemical_Potential_ev	-5.081
PM7_Electronigativity_ev	5.081
PM7_Back_Donation_Energy_ev	-1.02625
PM7_Electrophilicity_ev	3.1445263093788065
OPENEYE_Name	5,7-dihydroxy-2-[(2~{S},3~{S})-3-(hydroxymethyl)-2-(4-hydroxyphenyl)-2,3-dihydro-1,4-benzodioxin-6-yl]chromen-4-one
SMILES	c1cc2c(cc1c3cc(=O)c4c(o3)cc(cc4O)O)OC(C(O2)c5ccc(cc5)O)CO
Canonical_SMILES	OC[C@@H]1Oc2cc(ccc2O[C@H]1c1ccc(cc1)O)c1cc(=O)c2c(o1)cc(cc2O)O
InChI	1/C24H18O8/c25-11-22-24(12-1-4-14(26)5-2-12)32-18-6-3-13(7-20(18)31-22)19-10-17(29)23-16(28)8-15(27)9-21(23)30-19/h1-10,22,24-28H,11H2
InChI_3D	1S/C24H18O8/c25-11-22-24(12-1-4-14(26)5-2-12)32-18-6-3-13(7-20(18)31-22)19-10-17(29)23-16(28)8-15(27)9-21(23)30-19/h1-10,22,24-28H,11H2/t22-,24-/m0/s1
AuxInfo	1/0/N:2,3,1,5,6,4,7,9,8,19,24,12,10,16,17,18,21,13,20,14,15,23,11,22,32,29,30,31,25,26,28,27/E:(1,2)(4,5)/rA:50cCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOHHHHHHHHHHHHHHHHHH/rB:;;d1;d2;s3;;;;s1d7;;s2d3;s4;s7d13;d8s11;s5d6;s8d9;s9d11;;s10d19;s11s19;s12;s22;s23;d21;s15s20;s13s22;s14s23;s16;s17;s18;s24;s1;s2;s3;s4;s5;s6;s7;s8;s9;s19;s22;s23;s24;s24;s29;s30;s31;s32;/rC:;3.1706,1.7061,0;4.8009,1.1126,0;.8679,.5078,0;3.5145,2.6507,0;5.1448,2.0571,0;.8679,-1.5035,0;-3.4766,-1.0063,0;-4.3389,-2.5234,0;0,-1.0057,0;-2.6029,-2.5181,0;3.8156,.9419,0;1.7358,0,0;1.7371,-1.0057,0;-2.6053,-1.5112,0;4.5033,2.831,0;-4.3427,-1.5177,0;-3.4691,-3.0179,0;-.8628,-2.5139,0;-.8653,-1.5069,0;-1.7345,-3.0168,0;3.4735,.0022,0;3.4748,-1.0035,0;4.0724,-2.6483,0;-1.7334,-4.0168,0;-1.7394,-1.0027,0;2.6012,.5067,0;2.6038,-1.5046,0;4.8454,3.7706,0;-5.2121,-1.0235,0;-3.4658,-4.0179,0;4.4138,-3.5882,0;-.4337,.2487,0;2.6783,1.6186,0;5.1217,.7291,0;.8679,1.0078,0;3.192,3.0328,0;5.6375,2.1425,0;.8677,-2.0035,0;-3.4787,-.5063,0;-4.7706,-2.7756,0;-.4296,-2.7635,0;3.966,-.0843,0;3.9672,-.9165,0;4.5423,-2.4776,0;3.6024,-2.819,0;4.524,4.1537,0;-5.6434,-1.2765,0;-3.032,-4.2665,0;4.9062,-3.6753,0;
Duplicates	ChEBI185972
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185750-0000185999/ChEBI185972.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185750-0000185999/ChEBI185972.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185750-0000185999/ChEBI185972.sdf