CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI186623_s0 (101135)

Formula C₂₅H₂₈O₆

MW 424.49

InChIKey NTHBAQJPQOMDRE-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 59

Number_Heavy_Atoms 31

Number_Rings 4

Number_Bonds 62

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 6

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2.25

logP 4.7385

PSA 99.52

MR 118.494

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -209.08309

PM7_Total_Energy_ev -5220.06247

PM7_Electronic_Energy_ev -46459.68909

PM7_Dipole_Debye 5.21078

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.958

PM7_LUMO_Energy_ev -0.55

PM7_COSMO_Area_square_ang 414.72

PM7_COSMO_Volue_cubic_ang 523.73

PM7_Electron_Affinity_ev 0.55

PM7_Ionization_Energy_ev 8.958

PM7_Energy_Gap_ev 8.408

PM7_Global_Hardness_ev 4.204

PM7_Global_Softness_ev 0.23786869647954328

PM7_Chemical_Potential_ev -4.754

PM7_Electronigativity_ev 4.754

PM7_Back_Donation_Energy_ev -1.051

PM7_Electrophilicity_ev 2.687977640342531

OPENEYE_Name (2~{S})-2-[3-[[(2~{R})-3,3-dimethyloxiran-2-yl]methyl]-4-hydroxy-phenyl]-5,7-dihydroxy-8-(3-methylbut-2-enyl)chroman-4-one

SMILES c1cc(c(cc1C2CC(=O)c3c(c(c(cc3O)O)CC=C(C)C)O2)CC4C(O4)(C)C)O

Canonical_SMILES CC(=CCc1c(O)cc(c2c1O[C@@H](CC2=O)c1ccc(c(c1)C[C@H]1OC1(C)C)O)O)C

InChI 1/C25H28O6/c1-13(2)5-7-16-18(27)11-19(28)23-20(29)12-21(30-24(16)23)14-6-8-17(26)15(9-14)10-22-25(3,4)31-22/h5-6,8-9,11,21-22,26-28H,7,10,12H2,1-4H3

InChI_3D 1S/C25H28O6/c1-13(2)5-7-16-18(27)11-19(28)23-20(29)12-21(30-24(16)23)14-6-8-17(26)15(9-14)10-22-25(3,4)31-22/h5-6,8-9,11,21-22,26-28H,7,10,12H2,1-4H3/t21-,22+/m0/s1

AuxInfo 1/0/N:20,21,22,23,14,1,24,2,3,25,4,16,15,6,7,8,10,12,11,13,17,18,5,9,19,29,31,30,26,27,28/E:(1,2)(3,4)/rA:59cCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;s1d3;s3;;d5s8;s2d7;d4s5;s4d8;s5;;d14;s13;s6s16;;s18;s15;s15;s19;s19;s8s14;s7s18;d13;s9s17;s18s19;s10;s11;s12;s1;s2;s3;s4;s14;s16;s16;s17;s18;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s25;s25;s29;s30;s31;/rC:3.179,2.7081,0;3.5253,3.6518,0;4.8077,2.1103,0;;1.736,-.0012,0;3.8219,1.9422,0;5.1541,3.054,0;.868,1.5138,0;1.7374,1.0057,0;4.5146,3.8295,0;.868,-.4978,0;0,1.0057,0;2.6026,-.5032,0;.8673,3.5138,0;.0011,4.0135,0;3.4761,-.0036,0;3.4774,1.0034,0;7.1256,3.3902,0;7.9948,3.8847,0;-.8648,3.5132,0;.0007,5.0135,0;8.643,4.6461,0;9.1106,2.5366,0;.8676,2.5138,0;6.1398,3.2221,0;2.5998,-1.5032,0;2.6052,1.5109,0;7.1309,4.392,0;4.8591,4.7683,0;.8675,-1.4978,0;-.8675,1.5031,0;2.6865,2.6219,0;3.2038,4.0347,0;5.1275,1.726,0;-.4327,-.2506,0;1.3002,3.764,0;3.9687,.0821,0;3.6456,-.474,0;3.9696,.9156,0;7.2938,2.9193,0;-.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;8.2622,4.9702,0;9.0237,4.322,0;8.9671,5.0269,0;9.4958,2.8554,0;9.4295,2.1514,0;8.7255,2.2177,0;1.3676,2.514,0;.3676,2.5136,0;6.0558,3.715,0;6.2239,2.7292,0;4.5388,5.1521,0;1.3004,-1.748,0;-1.2998,1.2518,0;

Duplicates ChEBI186623_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186500-0000186749/ChEBI186623_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186500-0000186749/ChEBI186623_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186500-0000186749/ChEBI186623_s0.sdf

Formula	C₂₅H₂₈O₆
MW	424.49
InChIKey	NTHBAQJPQOMDRE-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	59
Number_Heavy_Atoms	31
Number_Rings	4
Number_Bonds	62
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	6
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2.25
logP	4.7385
PSA	99.52
MR	118.494
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-209.08309
PM7_Total_Energy_ev	-5220.06247
PM7_Electronic_Energy_ev	-46459.68909
PM7_Dipole_Debye	5.21078
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.958
PM7_LUMO_Energy_ev	-0.55
PM7_COSMO_Area_square_ang	414.72
PM7_COSMO_Volue_cubic_ang	523.73
PM7_Electron_Affinity_ev	0.55
PM7_Ionization_Energy_ev	8.958
PM7_Energy_Gap_ev	8.408
PM7_Global_Hardness_ev	4.204
PM7_Global_Softness_ev	0.23786869647954328
PM7_Chemical_Potential_ev	-4.754
PM7_Electronigativity_ev	4.754
PM7_Back_Donation_Energy_ev	-1.051
PM7_Electrophilicity_ev	2.687977640342531
OPENEYE_Name	(2~{S})-2-[3-[[(2~{R})-3,3-dimethyloxiran-2-yl]methyl]-4-hydroxy-phenyl]-5,7-dihydroxy-8-(3-methylbut-2-enyl)chroman-4-one
SMILES	c1cc(c(cc1C2CC(=O)c3c(c(c(cc3O)O)CC=C(C)C)O2)CC4C(O4)(C)C)O
Canonical_SMILES	CC(=CCc1c(O)cc(c2c1O[C@@H](CC2=O)c1ccc(c(c1)C[C@H]1OC1(C)C)O)O)C
InChI	1/C25H28O6/c1-13(2)5-7-16-18(27)11-19(28)23-20(29)12-21(30-24(16)23)14-6-8-17(26)15(9-14)10-22-25(3,4)31-22/h5-6,8-9,11,21-22,26-28H,7,10,12H2,1-4H3
InChI_3D	1S/C25H28O6/c1-13(2)5-7-16-18(27)11-19(28)23-20(29)12-21(30-24(16)23)14-6-8-17(26)15(9-14)10-22-25(3,4)31-22/h5-6,8-9,11,21-22,26-28H,7,10,12H2,1-4H3/t21-,22+/m0/s1
AuxInfo	1/0/N:20,21,22,23,14,1,24,2,3,25,4,16,15,6,7,8,10,12,11,13,17,18,5,9,19,29,31,30,26,27,28/E:(1,2)(3,4)/rA:59cCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;s1d3;s3;;d5s8;s2d7;d4s5;s4d8;s5;;d14;s13;s6s16;;s18;s15;s15;s19;s19;s8s14;s7s18;d13;s9s17;s18s19;s10;s11;s12;s1;s2;s3;s4;s14;s16;s16;s17;s18;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s25;s25;s29;s30;s31;/rC:3.179,2.7081,0;3.5253,3.6518,0;4.8077,2.1103,0;;1.736,-.0012,0;3.8219,1.9422,0;5.1541,3.054,0;.868,1.5138,0;1.7374,1.0057,0;4.5146,3.8295,0;.868,-.4978,0;0,1.0057,0;2.6026,-.5032,0;.8673,3.5138,0;.0011,4.0135,0;3.4761,-.0036,0;3.4774,1.0034,0;7.1256,3.3902,0;7.9948,3.8847,0;-.8648,3.5132,0;.0007,5.0135,0;8.643,4.6461,0;9.1106,2.5366,0;.8676,2.5138,0;6.1398,3.2221,0;2.5998,-1.5032,0;2.6052,1.5109,0;7.1309,4.392,0;4.8591,4.7683,0;.8675,-1.4978,0;-.8675,1.5031,0;2.6865,2.6219,0;3.2038,4.0347,0;5.1275,1.726,0;-.4327,-.2506,0;1.3002,3.764,0;3.9687,.0821,0;3.6456,-.474,0;3.9696,.9156,0;7.2938,2.9193,0;-.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;8.2622,4.9702,0;9.0237,4.322,0;8.9671,5.0269,0;9.4958,2.8554,0;9.4295,2.1514,0;8.7255,2.2177,0;1.3676,2.514,0;.3676,2.5136,0;6.0558,3.715,0;6.2239,2.7292,0;4.5388,5.1521,0;1.3004,-1.748,0;-1.2998,1.2518,0;
Duplicates	ChEBI186623_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186500-0000186749/ChEBI186623_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186500-0000186749/ChEBI186623_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186500-0000186749/ChEBI186623_s0.sdf