CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI16832_s0 (5939)

Formula C₂₀H₂₀O₆

MW 356.37

InChIKey MERHMOCEIBOOMA-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 46

Number_Heavy_Atoms 26

Number_Rings 3

Number_Bonds 48

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 6

HB_Donor 4

HB_Acceptor 5

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 0.76

logP 3.3766

PSA 107.22

MR 97.3135

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -217.1005

PM7_Total_Energy_ev -4498.48913

PM7_Electronic_Energy_ev -34768.25329

PM7_Dipole_Debye 4.20093

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.088

PM7_LUMO_Energy_ev -0.565

PM7_COSMO_Area_square_ang 357.41

PM7_COSMO_Volue_cubic_ang 414.38

PM7_Electron_Affinity_ev 0.565

PM7_Ionization_Energy_ev 9.088

PM7_Energy_Gap_ev 8.523

PM7_Global_Hardness_ev 4.2615

PM7_Global_Softness_ev 0.23465915757362432

PM7_Chemical_Potential_ev -4.8265

PM7_Electronigativity_ev 4.8265

PM7_Back_Donation_Energy_ev -1.065375

PM7_Electrophilicity_ev 2.73320453478822

OPENEYE_Name (3~{S})-3-(2,4-dihydroxyphenyl)-5,7-dihydroxy-8-(3-methylbut-2-enyl)chroman-4-one

SMILES c1cc(cc(c1C2C(=O)c3c(c(c(cc3O)O)CC=C(C)C)OC2)O)O

Canonical_SMILES CC(=CCc1c(O)cc(c2c1OC[C@@H](C2=O)c1ccc(cc1O)O)O)C

InChI 1/C20H20O6/c1-10(2)3-5-13-16(23)8-17(24)18-19(25)14(9-26-20(13)18)12-6-4-11(21)7-15(12)22/h3-4,6-8,14,21-24H,5,9H2,1-2H3

InChI_3D 1S/C20H20O6/c1-10(2)3-5-13-16(23)8-17(24)18-19(25)14(9-26-20(13)18)12-6-4-11(21)7-15(12)22/h3-4,6-8,14,21-24H,5,9H2,1-2H3/t14-/m1/s1

AuxInfo 1/0/N:18,19,14,2,20,1,3,4,16,15,9,6,7,17,11,12,10,5,13,8,23,25,26,24,21,22/E:(1,2)/rA:46cCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;s1;;d5s7;s2d3;d4s5;s3d6;s4d7;s5;;d14;;s6s13s16;s15;s15;s7s14;d13;s8s16;s9;s10;s11;s12;s1;s2;s3;s4;s14;s16;s16;s17;s18;s18;s18;s19;s19;s19;s20;s20;s23;s24;s25;s26;/rC:5.5433,1.2413,0;6.5285,1.4128,0;6.831,-.2957,0;;1.736,-.0012,0;5.2002,.2965,0;.868,1.5138,0;1.7374,1.0057,0;7.1741,.6491,0;.868,-.4978,0;5.8423,-.4768,0;0,1.0057,0;2.6026,-.5032,0;.8673,3.5138,0;.0011,4.0135,0;3.4774,1.0034,0;3.4761,-.0036,0;-.8648,3.5132,0;.0007,5.0135,0;.8676,2.5138,0;2.5998,-1.5032,0;2.6052,1.5109,0;8.1585,.8249,0;.8675,-1.4978,0;5.501,-1.4168,0;-.8675,1.5031,0;5.2222,1.6246,0;6.6992,1.8828,0;7.1538,-.6776,0;-.4327,-.2506,0;1.3002,3.764,0;3.6497,1.4728,0;3.9696,.9156,0;3.6456,-.474,0;-.6146,3.0803,0;-1.1149,3.9461,0;-1.2977,3.263,0;-.4993,5.0133,0;.5007,5.0137,0;.0006,5.5135,0;1.3676,2.514,0;.3676,2.5136,0;8.4807,.4426,0;1.3004,-1.748,0;5.0086,-1.504,0;-1.2998,1.2518,0;

Duplicates ChEBI16832_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/ChEBI16832_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/ChEBI16832_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/ChEBI16832_s0.sdf

Formula	C₂₀H₂₀O₆
MW	356.37
InChIKey	MERHMOCEIBOOMA-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	46
Number_Heavy_Atoms	26
Number_Rings	3
Number_Bonds	48
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	6
HB_Donor	4
HB_Acceptor	5
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	0.76
logP	3.3766
PSA	107.22
MR	97.3135
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-217.1005
PM7_Total_Energy_ev	-4498.48913
PM7_Electronic_Energy_ev	-34768.25329
PM7_Dipole_Debye	4.20093
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.088
PM7_LUMO_Energy_ev	-0.565
PM7_COSMO_Area_square_ang	357.41
PM7_COSMO_Volue_cubic_ang	414.38
PM7_Electron_Affinity_ev	0.565
PM7_Ionization_Energy_ev	9.088
PM7_Energy_Gap_ev	8.523
PM7_Global_Hardness_ev	4.2615
PM7_Global_Softness_ev	0.23465915757362432
PM7_Chemical_Potential_ev	-4.8265
PM7_Electronigativity_ev	4.8265
PM7_Back_Donation_Energy_ev	-1.065375
PM7_Electrophilicity_ev	2.73320453478822
OPENEYE_Name	(3~{S})-3-(2,4-dihydroxyphenyl)-5,7-dihydroxy-8-(3-methylbut-2-enyl)chroman-4-one
SMILES	c1cc(cc(c1C2C(=O)c3c(c(c(cc3O)O)CC=C(C)C)OC2)O)O
Canonical_SMILES	CC(=CCc1c(O)cc(c2c1OC[C@@H](C2=O)c1ccc(cc1O)O)O)C
InChI	1/C20H20O6/c1-10(2)3-5-13-16(23)8-17(24)18-19(25)14(9-26-20(13)18)12-6-4-11(21)7-15(12)22/h3-4,6-8,14,21-24H,5,9H2,1-2H3
InChI_3D	1S/C20H20O6/c1-10(2)3-5-13-16(23)8-17(24)18-19(25)14(9-26-20(13)18)12-6-4-11(21)7-15(12)22/h3-4,6-8,14,21-24H,5,9H2,1-2H3/t14-/m1/s1
AuxInfo	1/0/N:18,19,14,2,20,1,3,4,16,15,9,6,7,17,11,12,10,5,13,8,23,25,26,24,21,22/E:(1,2)/rA:46cCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;s1;;d5s7;s2d3;d4s5;s3d6;s4d7;s5;;d14;;s6s13s16;s15;s15;s7s14;d13;s8s16;s9;s10;s11;s12;s1;s2;s3;s4;s14;s16;s16;s17;s18;s18;s18;s19;s19;s19;s20;s20;s23;s24;s25;s26;/rC:5.5433,1.2413,0;6.5285,1.4128,0;6.831,-.2957,0;;1.736,-.0012,0;5.2002,.2965,0;.868,1.5138,0;1.7374,1.0057,0;7.1741,.6491,0;.868,-.4978,0;5.8423,-.4768,0;0,1.0057,0;2.6026,-.5032,0;.8673,3.5138,0;.0011,4.0135,0;3.4774,1.0034,0;3.4761,-.0036,0;-.8648,3.5132,0;.0007,5.0135,0;.8676,2.5138,0;2.5998,-1.5032,0;2.6052,1.5109,0;8.1585,.8249,0;.8675,-1.4978,0;5.501,-1.4168,0;-.8675,1.5031,0;5.2222,1.6246,0;6.6992,1.8828,0;7.1538,-.6776,0;-.4327,-.2506,0;1.3002,3.764,0;3.6497,1.4728,0;3.9696,.9156,0;3.6456,-.474,0;-.6146,3.0803,0;-1.1149,3.9461,0;-1.2977,3.263,0;-.4993,5.0133,0;.5007,5.0137,0;.0006,5.5135,0;1.3676,2.514,0;.3676,2.5136,0;8.4807,.4426,0;1.3004,-1.748,0;5.0086,-1.504,0;-1.2998,1.2518,0;
Duplicates	ChEBI16832_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/ChEBI16832_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/ChEBI16832_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/ChEBI16832_s0.sdf