CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI3740 (1476)

Formula C₂₀H₁₈O₈

MW 386.36

InChIKey OCBGWPJNUZMLCA-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 46

Number_Heavy_Atoms 28

Number_Rings 4

Number_Bonds 49

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 8

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 1.77

logP 2.3892

PSA 107.59

MR 98.8168

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -227.00003

PM7_Total_Energy_ev -5059.37013

PM7_Electronic_Energy_ev -39492.95856

PM7_Dipole_Debye 6.07916

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.843

PM7_LUMO_Energy_ev -1.024

PM7_COSMO_Area_square_ang 374.62

PM7_COSMO_Volue_cubic_ang 426.95

PM7_Electron_Affinity_ev 1.024

PM7_Ionization_Energy_ev 8.843

PM7_Energy_Gap_ev 7.819

PM7_Global_Hardness_ev 3.9095

PM7_Global_Softness_ev 0.2557871850620284

PM7_Chemical_Potential_ev -4.9335

PM7_Electronigativity_ev 4.9335

PM7_Back_Donation_Energy_ev -0.977375

PM7_Electrophilicity_ev 3.1128561516818007

OPENEYE_Name (2~{R},3~{R})-3-(4-hydroxy-3-methoxy-phenyl)-2-(hydroxymethyl)-5-methoxy-2,3-dihydropyrano[3,2-h][1,4]benzodioxin-9-one

SMILES c1cc(c(cc1C2C(Oc3c4c(cc(c3O2)OC)ccc(=O)o4)CO)OC)O

Canonical_SMILES OC[C@H]1Oc2c(O[C@@H]1c1ccc(c(c1)OC)O)c(OC)cc1c2oc(=O)cc1

InChI 1/C20H18O8/c1-24-13-7-10(3-5-12(13)22)17-15(9-21)26-20-18-11(4-6-16(23)27-18)8-14(25-2)19(20)28-17/h3-8,15,17,21-22H,9H2,1-2H3

InChI_3D 1S/C20H18O8/c1-24-13-7-10(3-5-12(13)22)17-15(9-21)26-20-18-11(4-6-16(23)27-18)8-14(25-2)19(20)28-17/h3-8,15,17,21-22H,9H2,1-2H3/t15-,17-/m1/s1

AuxInfo 1/0/N:19,18,1,13,2,14,4,3,20,6,5,10,12,11,17,15,16,7,9,8,26,25,21,28,27,24,22,23/rA:46cCCCCCCCCCCCCCCCCCCCCOOOOOOOOHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;s1d4;s5;d7;s8;s2;s3d9;s4d10;s5;d13;s14;s6;s16;;;s17;d15;s7s15;s9s16;s8s17;s10;s20;s11s18;s12s19;s1;s2;s3;s4;s13;s14;s16;s17;s18;s18;s18;s19;s19;s19;s20;s20;s25;s26;/rC:5.6418,1.598,0;6.4076,2.241,0;2.0203,1.7335,0;6.7537,.266,0;1.5098,.8605,0;5.81,.6122,0;2.0078,-.0133,0;3.0202,-.024,0;3.5288,.8513,0;7.3513,1.8948,0;3.0288,1.7326,0;7.5292,.9055,0;.5098,.866,0;;.4981,-.8737,0;5.0414,-.0275,0;4.5328,-.9029,0;3.0361,3.4646,0;9.2357,1.2019,0;4.221,-2.6249,0;-.0076,-1.7364,0;1.5058,-.8814,0;4.5383,.8534,0;3.5212,-.8973,0;8.1171,2.5379,0;4.0428,-3.6089,0;3.5324,2.5965,0;8.468,.5611,0;5.1724,1.7702,0;6.3214,2.7335,0;1.7717,2.1673,0;6.8378,-.2269,0;.2628,1.3007,0;-.5,.0035,0;5.4233,-.3502,0;5.002,-1.0756,0;2.602,3.2165,0;3.4702,3.7128,0;2.7879,3.8987,0;8.9153,1.5857,0;9.5561,.818,0;9.6195,1.5223,0;4.713,-2.714,0;3.729,-2.5358,0;8.0301,3.0302,0;4.4244,-3.932,0;

Duplicates ChEBI3740;ChEBI65642

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/ChEBI3740.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/ChEBI3740.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/ChEBI3740.sdf

Formula	C₂₀H₁₈O₈
MW	386.36
InChIKey	OCBGWPJNUZMLCA-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	46
Number_Heavy_Atoms	28
Number_Rings	4
Number_Bonds	49
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	8
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	1.77
logP	2.3892
PSA	107.59
MR	98.8168
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-227.00003
PM7_Total_Energy_ev	-5059.37013
PM7_Electronic_Energy_ev	-39492.95856
PM7_Dipole_Debye	6.07916
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.843
PM7_LUMO_Energy_ev	-1.024
PM7_COSMO_Area_square_ang	374.62
PM7_COSMO_Volue_cubic_ang	426.95
PM7_Electron_Affinity_ev	1.024
PM7_Ionization_Energy_ev	8.843
PM7_Energy_Gap_ev	7.819
PM7_Global_Hardness_ev	3.9095
PM7_Global_Softness_ev	0.2557871850620284
PM7_Chemical_Potential_ev	-4.9335
PM7_Electronigativity_ev	4.9335
PM7_Back_Donation_Energy_ev	-0.977375
PM7_Electrophilicity_ev	3.1128561516818007
OPENEYE_Name	(2~{R},3~{R})-3-(4-hydroxy-3-methoxy-phenyl)-2-(hydroxymethyl)-5-methoxy-2,3-dihydropyrano[3,2-h][1,4]benzodioxin-9-one
SMILES	c1cc(c(cc1C2C(Oc3c4c(cc(c3O2)OC)ccc(=O)o4)CO)OC)O
Canonical_SMILES	OC[C@H]1Oc2c(O[C@@H]1c1ccc(c(c1)OC)O)c(OC)cc1c2oc(=O)cc1
InChI	1/C20H18O8/c1-24-13-7-10(3-5-12(13)22)17-15(9-21)26-20-18-11(4-6-16(23)27-18)8-14(25-2)19(20)28-17/h3-8,15,17,21-22H,9H2,1-2H3
InChI_3D	1S/C20H18O8/c1-24-13-7-10(3-5-12(13)22)17-15(9-21)26-20-18-11(4-6-16(23)27-18)8-14(25-2)19(20)28-17/h3-8,15,17,21-22H,9H2,1-2H3/t15-,17-/m1/s1
AuxInfo	1/0/N:19,18,1,13,2,14,4,3,20,6,5,10,12,11,17,15,16,7,9,8,26,25,21,28,27,24,22,23/rA:46cCCCCCCCCCCCCCCCCCCCCOOOOOOOOHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;s1d4;s5;d7;s8;s2;s3d9;s4d10;s5;d13;s14;s6;s16;;;s17;d15;s7s15;s9s16;s8s17;s10;s20;s11s18;s12s19;s1;s2;s3;s4;s13;s14;s16;s17;s18;s18;s18;s19;s19;s19;s20;s20;s25;s26;/rC:5.6418,1.598,0;6.4076,2.241,0;2.0203,1.7335,0;6.7537,.266,0;1.5098,.8605,0;5.81,.6122,0;2.0078,-.0133,0;3.0202,-.024,0;3.5288,.8513,0;7.3513,1.8948,0;3.0288,1.7326,0;7.5292,.9055,0;.5098,.866,0;;.4981,-.8737,0;5.0414,-.0275,0;4.5328,-.9029,0;3.0361,3.4646,0;9.2357,1.2019,0;4.221,-2.6249,0;-.0076,-1.7364,0;1.5058,-.8814,0;4.5383,.8534,0;3.5212,-.8973,0;8.1171,2.5379,0;4.0428,-3.6089,0;3.5324,2.5965,0;8.468,.5611,0;5.1724,1.7702,0;6.3214,2.7335,0;1.7717,2.1673,0;6.8378,-.2269,0;.2628,1.3007,0;-.5,.0035,0;5.4233,-.3502,0;5.002,-1.0756,0;2.602,3.2165,0;3.4702,3.7128,0;2.7879,3.8987,0;8.9153,1.5857,0;9.5561,.818,0;9.6195,1.5223,0;4.713,-2.714,0;3.729,-2.5358,0;8.0301,3.0302,0;4.4244,-3.932,0;
Duplicates	ChEBI3740;ChEBI65642
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/ChEBI3740.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/ChEBI3740.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/ChEBI3740.sdf