CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI179409_s0 (95408)

Formula C₂₄H₂₀O₅

MW 388.42

InChIKey AFAVBHVAMSRTSZ-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 49

Number_Heavy_Atoms 29

Number_Rings 4

Number_Bonds 52

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 5

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.3

logP 4.3543

PSA 83.83

MR 108.815

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -142.37826

PM7_Total_Energy_ev -4694.08241

PM7_Electronic_Energy_ev -38421.89357

PM7_Dipole_Debye 3.99794

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.543

PM7_LUMO_Energy_ev -0.882

PM7_COSMO_Area_square_ang 392.01

PM7_COSMO_Volue_cubic_ang 453.02

PM7_Electron_Affinity_ev 0.882

PM7_Ionization_Energy_ev 9.543

PM7_Energy_Gap_ev 8.661

PM7_Global_Hardness_ev 4.3305

PM7_Global_Softness_ev 0.23092021706500404

PM7_Chemical_Potential_ev -5.2125

PM7_Electronigativity_ev 5.2125

PM7_Back_Donation_Energy_ev -1.082625

PM7_Electrophilicity_ev 3.137069189470038

OPENEYE_Name (4~{R})-5,7-dihydroxy-4-phenyl-8-(3-phenylpropanoyl)chroman-2-one

SMILES c1ccc(cc1)C2c3c(c(c(cc3O)O)C(=O)CCc4ccccc4)OC(=O)C2

Canonical_SMILES O=C1C[C@H](c2ccccc2)c2c(O1)c(C(=O)CCc1ccccc1)c(cc2O)O

InChI 1/C24H20O5/c25-18(12-11-15-7-3-1-4-8-15)23-20(27)14-19(26)22-17(13-21(28)29-24(22)23)16-9-5-2-6-10-16/h1-10,14,17,26-27H,11-13H2

InChI_3D 1S/C24H20O5/c25-18(12-11-15-7-3-1-4-8-15)23-20(27)14-19(26)22-17(13-21(28)29-24(22)23)16-9-5-2-6-10-16/h1-10,14,17,26-27H,11-13H2/t17-/m1/s1

AuxInfo 1/0/N:2,1,5,6,3,4,9,10,7,8,23,24,21,11,15,13,22,20,18,17,19,14,12,16,26,29,28,25,27/E:(3,4)(5,6)(7,8)(9,10)/rA:49cCCCCCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;;;d7s8;;d9s10;d12s14;d11s12;s11d14;;s12;s19;s13s14s21;s15;s20s23;d19;d20;s16s19;s17;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s21;s21;s22;s23;s23;s24;s24;s28;s29;/rC:5.0105,-3.3915,0;-3.4724,5.0175,0;4.0257,-3.5649,0;5.3583,-2.4539,0;-2.6079,5.5203,0;-3.4749,4.0174,0;3.382,-2.7928,0;4.7146,-1.6818,0;-1.7372,5.018,0;-2.6042,3.5152,0;;.868,1.5138,0;3.7232,-1.8474,0;1.736,-.0012,0;-1.731,4.0129,0;1.7374,1.0057,0;0,1.0057,0;.868,-.4978,0;3.4774,1.0034,0;.8676,2.5138,0;3.4761,-.0036,0;2.6026,-.5032,0;-.8648,3.5132,0;.0014,3.0135,0;4.3446,1.5014,0;1.7335,3.0141,0;2.6052,1.5109,0;-.8675,1.5031,0;.8675,-1.4978,0;5.3307,-3.7756,0;-3.9055,5.2673,0;3.8538,-4.0344,0;5.8511,-2.3694,0;-2.6088,6.0203,0;-3.9082,3.7679,0;2.8896,-2.8795,0;4.8885,-1.213,0;-1.3051,5.2694,0;-2.6055,3.0152,0;-.4327,-.2506,0;3.9687,.0821,0;3.6456,-.474,0;2.2803,-.8855,0;-.6149,3.9463,0;-1.1146,3.0801,0;-.2484,2.5804,0;.2513,3.4466,0;-1.2998,1.2518,0;1.3004,-1.748,0;

Duplicates ChEBI179409_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179409_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179409_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179409_s0.sdf

Formula	C₂₄H₂₀O₅
MW	388.42
InChIKey	AFAVBHVAMSRTSZ-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	49
Number_Heavy_Atoms	29
Number_Rings	4
Number_Bonds	52
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	5
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.3
logP	4.3543
PSA	83.83
MR	108.815
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-142.37826
PM7_Total_Energy_ev	-4694.08241
PM7_Electronic_Energy_ev	-38421.89357
PM7_Dipole_Debye	3.99794
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.543
PM7_LUMO_Energy_ev	-0.882
PM7_COSMO_Area_square_ang	392.01
PM7_COSMO_Volue_cubic_ang	453.02
PM7_Electron_Affinity_ev	0.882
PM7_Ionization_Energy_ev	9.543
PM7_Energy_Gap_ev	8.661
PM7_Global_Hardness_ev	4.3305
PM7_Global_Softness_ev	0.23092021706500404
PM7_Chemical_Potential_ev	-5.2125
PM7_Electronigativity_ev	5.2125
PM7_Back_Donation_Energy_ev	-1.082625
PM7_Electrophilicity_ev	3.137069189470038
OPENEYE_Name	(4~{R})-5,7-dihydroxy-4-phenyl-8-(3-phenylpropanoyl)chroman-2-one
SMILES	c1ccc(cc1)C2c3c(c(c(cc3O)O)C(=O)CCc4ccccc4)OC(=O)C2
Canonical_SMILES	O=C1C[C@H](c2ccccc2)c2c(O1)c(C(=O)CCc1ccccc1)c(cc2O)O
InChI	1/C24H20O5/c25-18(12-11-15-7-3-1-4-8-15)23-20(27)14-19(26)22-17(13-21(28)29-24(22)23)16-9-5-2-6-10-16/h1-10,14,17,26-27H,11-13H2
InChI_3D	1S/C24H20O5/c25-18(12-11-15-7-3-1-4-8-15)23-20(27)14-19(26)22-17(13-21(28)29-24(22)23)16-9-5-2-6-10-16/h1-10,14,17,26-27H,11-13H2/t17-/m1/s1
AuxInfo	1/0/N:2,1,5,6,3,4,9,10,7,8,23,24,21,11,15,13,22,20,18,17,19,14,12,16,26,29,28,25,27/E:(3,4)(5,6)(7,8)(9,10)/rA:49cCCCCCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;;;d7s8;;d9s10;d12s14;d11s12;s11d14;;s12;s19;s13s14s21;s15;s20s23;d19;d20;s16s19;s17;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s21;s21;s22;s23;s23;s24;s24;s28;s29;/rC:5.0105,-3.3915,0;-3.4724,5.0175,0;4.0257,-3.5649,0;5.3583,-2.4539,0;-2.6079,5.5203,0;-3.4749,4.0174,0;3.382,-2.7928,0;4.7146,-1.6818,0;-1.7372,5.018,0;-2.6042,3.5152,0;;.868,1.5138,0;3.7232,-1.8474,0;1.736,-.0012,0;-1.731,4.0129,0;1.7374,1.0057,0;0,1.0057,0;.868,-.4978,0;3.4774,1.0034,0;.8676,2.5138,0;3.4761,-.0036,0;2.6026,-.5032,0;-.8648,3.5132,0;.0014,3.0135,0;4.3446,1.5014,0;1.7335,3.0141,0;2.6052,1.5109,0;-.8675,1.5031,0;.8675,-1.4978,0;5.3307,-3.7756,0;-3.9055,5.2673,0;3.8538,-4.0344,0;5.8511,-2.3694,0;-2.6088,6.0203,0;-3.9082,3.7679,0;2.8896,-2.8795,0;4.8885,-1.213,0;-1.3051,5.2694,0;-2.6055,3.0152,0;-.4327,-.2506,0;3.9687,.0821,0;3.6456,-.474,0;2.2803,-.8855,0;-.6149,3.9463,0;-1.1146,3.0801,0;-.2484,2.5804,0;.2513,3.4466,0;-1.2998,1.2518,0;1.3004,-1.748,0;
Duplicates	ChEBI179409_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179409_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179409_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179409_s0.sdf