CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI185697_s0 (100296)

Formula C₂₅H₂₂O₆

MW 418.45

InChIKey NJBYGZXCUVMTGT-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 53

Number_Heavy_Atoms 31

Number_Rings 4

Number_Bonds 56

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 6

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 3.16

logP 4.3629

PSA 93.06

MR 115.307

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -181.03068

PM7_Total_Energy_ev -5138.99395

PM7_Electronic_Energy_ev -42772.44532

PM7_Dipole_Debye 3.32772

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.834

PM7_LUMO_Energy_ev -0.867

PM7_COSMO_Area_square_ang 421

PM7_COSMO_Volue_cubic_ang 484.97

PM7_Electron_Affinity_ev 0.867

PM7_Ionization_Energy_ev 8.834

PM7_Energy_Gap_ev 7.967

PM7_Global_Hardness_ev 3.9835

PM7_Global_Softness_ev 0.251035521526296

PM7_Chemical_Potential_ev -4.8505

PM7_Electronigativity_ev 4.8505

PM7_Back_Donation_Energy_ev -0.995875

PM7_Electrophilicity_ev 2.95310032007029

OPENEYE_Name (4~{R})-5,7-dihydroxy-8-[3-(4-methoxyphenyl)propanoyl]-4-phenyl-chroman-2-one

SMILES c1ccc(cc1)C2c3c(c(c(cc3O)O)C(=O)CCc4ccc(cc4)OC)OC(=O)C2

Canonical_SMILES COc1ccc(cc1)CCC(=O)c1c(O)cc(c2c1OC(=O)C[C@@H]2c1ccccc1)O

InChI 1/C25H22O6/c1-30-17-10-7-15(8-11-17)9-12-19(26)24-21(28)14-20(27)23-18(13-22(29)31-25(23)24)16-5-3-2-4-6-16/h2-8,10-11,14,18,27-28H,9,12-13H2,1H3

InChI_3D 1S/C25H22O6/c1-30-17-10-7-15(8-11-17)9-12-19(26)24-21(28)14-20(27)23-18(13-22(29)31-25(23)24)16-5-3-2-4-6-16/h2-8,10-11,14,18,27-28H,9,12-13H2,1H3/t18-/m1/s1

AuxInfo 1/0/N:23,1,2,3,4,5,6,7,24,8,9,25,21,10,14,12,16,22,20,18,17,19,13,11,15,27,30,29,26,31,28/E:(3,4)(5,6)(7,8)(10,11)/rA:53cCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;;;d4s5;;s6d7;d11s13;s8d9;d10s11;s10d13;;s11;s19;s12s13s21;;s14;s20s24;d19;d20;s15s19;s17;s18;s16s23;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s21;s21;s22;s23;s23;s23;s24;s24;s25;s25;s29;s30;/rC:5.0105,-3.3915,0;4.0257,-3.5649,0;5.3583,-2.4539,0;3.382,-2.7928,0;4.7146,-1.6818,0;4.33,3.5125,0;3.4619,5.0147,0;5.2003,4.0154,0;4.3323,5.5176,0;;.868,1.5138,0;3.7232,-1.8474,0;1.736,-.0012,0;3.4652,4.0147,0;1.7374,1.0057,0;5.2059,5.0205,0;0,1.0057,0;.868,-.4978,0;3.4774,1.0034,0;.8676,2.5138,0;3.4761,-.0036,0;2.6026,-.5032,0;6.938,5.0211,0;2.5993,3.5144,0;1.7335,3.0141,0;4.3446,1.5014,0;.0014,3.0135,0;2.6052,1.5109,0;-.8675,1.5031,0;.8675,-1.4978,0;6.0718,5.5208,0;5.3307,-3.7756,0;3.8538,-4.0344,0;5.8511,-2.3694,0;2.8896,-2.8795,0;4.8885,-1.213,0;4.3294,3.0125,0;3.0285,5.264,0;5.6327,3.7643,0;4.3306,6.0176,0;-.4327,-.2506,0;3.9687,.0821,0;3.6456,-.474,0;2.2803,-.8855,0;6.6881,4.588,0;7.1878,5.4542,0;7.3711,4.7713,0;2.3492,3.9473,0;2.8495,3.0815,0;1.9837,2.5812,0;1.4833,3.447,0;-1.2998,1.2518,0;1.3004,-1.748,0;

Duplicates ChEBI185697_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185500-0000185749/ChEBI185697_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185500-0000185749/ChEBI185697_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185500-0000185749/ChEBI185697_s0.sdf

Formula	C₂₅H₂₂O₆
MW	418.45
InChIKey	NJBYGZXCUVMTGT-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	53
Number_Heavy_Atoms	31
Number_Rings	4
Number_Bonds	56
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	6
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	3.16
logP	4.3629
PSA	93.06
MR	115.307
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-181.03068
PM7_Total_Energy_ev	-5138.99395
PM7_Electronic_Energy_ev	-42772.44532
PM7_Dipole_Debye	3.32772
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.834
PM7_LUMO_Energy_ev	-0.867
PM7_COSMO_Area_square_ang	421
PM7_COSMO_Volue_cubic_ang	484.97
PM7_Electron_Affinity_ev	0.867
PM7_Ionization_Energy_ev	8.834
PM7_Energy_Gap_ev	7.967
PM7_Global_Hardness_ev	3.9835
PM7_Global_Softness_ev	0.251035521526296
PM7_Chemical_Potential_ev	-4.8505
PM7_Electronigativity_ev	4.8505
PM7_Back_Donation_Energy_ev	-0.995875
PM7_Electrophilicity_ev	2.95310032007029
OPENEYE_Name	(4~{R})-5,7-dihydroxy-8-[3-(4-methoxyphenyl)propanoyl]-4-phenyl-chroman-2-one
SMILES	c1ccc(cc1)C2c3c(c(c(cc3O)O)C(=O)CCc4ccc(cc4)OC)OC(=O)C2
Canonical_SMILES	COc1ccc(cc1)CCC(=O)c1c(O)cc(c2c1OC(=O)C[C@@H]2c1ccccc1)O
InChI	1/C25H22O6/c1-30-17-10-7-15(8-11-17)9-12-19(26)24-21(28)14-20(27)23-18(13-22(29)31-25(23)24)16-5-3-2-4-6-16/h2-8,10-11,14,18,27-28H,9,12-13H2,1H3
InChI_3D	1S/C25H22O6/c1-30-17-10-7-15(8-11-17)9-12-19(26)24-21(28)14-20(27)23-18(13-22(29)31-25(23)24)16-5-3-2-4-6-16/h2-8,10-11,14,18,27-28H,9,12-13H2,1H3/t18-/m1/s1
AuxInfo	1/0/N:23,1,2,3,4,5,6,7,24,8,9,25,21,10,14,12,16,22,20,18,17,19,13,11,15,27,30,29,26,31,28/E:(3,4)(5,6)(7,8)(10,11)/rA:53cCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;;;d4s5;;s6d7;d11s13;s8d9;d10s11;s10d13;;s11;s19;s12s13s21;;s14;s20s24;d19;d20;s15s19;s17;s18;s16s23;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s21;s21;s22;s23;s23;s23;s24;s24;s25;s25;s29;s30;/rC:5.0105,-3.3915,0;4.0257,-3.5649,0;5.3583,-2.4539,0;3.382,-2.7928,0;4.7146,-1.6818,0;4.33,3.5125,0;3.4619,5.0147,0;5.2003,4.0154,0;4.3323,5.5176,0;;.868,1.5138,0;3.7232,-1.8474,0;1.736,-.0012,0;3.4652,4.0147,0;1.7374,1.0057,0;5.2059,5.0205,0;0,1.0057,0;.868,-.4978,0;3.4774,1.0034,0;.8676,2.5138,0;3.4761,-.0036,0;2.6026,-.5032,0;6.938,5.0211,0;2.5993,3.5144,0;1.7335,3.0141,0;4.3446,1.5014,0;.0014,3.0135,0;2.6052,1.5109,0;-.8675,1.5031,0;.8675,-1.4978,0;6.0718,5.5208,0;5.3307,-3.7756,0;3.8538,-4.0344,0;5.8511,-2.3694,0;2.8896,-2.8795,0;4.8885,-1.213,0;4.3294,3.0125,0;3.0285,5.264,0;5.6327,3.7643,0;4.3306,6.0176,0;-.4327,-.2506,0;3.9687,.0821,0;3.6456,-.474,0;2.2803,-.8855,0;6.6881,4.588,0;7.1878,5.4542,0;7.3711,4.7713,0;2.3492,3.9473,0;2.8495,3.0815,0;1.9837,2.5812,0;1.4833,3.447,0;-1.2998,1.2518,0;1.3004,-1.748,0;
Duplicates	ChEBI185697_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185500-0000185749/ChEBI185697_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185500-0000185749/ChEBI185697_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185500-0000185749/ChEBI185697_s0.sdf