CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI192857_s0 (106368)

Formula C₂₄H₂₀O₆

MW 404.42

InChIKey HGMBLMAQBAQIBW-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 50

Number_Heavy_Atoms 30

Number_Rings 4

Number_Bonds 53

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 6

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2.42

logP 4.0599

PSA 104.06

MR 110.838

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -186.5028

PM7_Total_Energy_ev -4989.49573

PM7_Electronic_Energy_ev -40662.89947

PM7_Dipole_Debye 3.67462

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.087

PM7_LUMO_Energy_ev -0.907

PM7_COSMO_Area_square_ang 401.23

PM7_COSMO_Volue_cubic_ang 463.88

PM7_Electron_Affinity_ev 0.907

PM7_Ionization_Energy_ev 9.087

PM7_Energy_Gap_ev 8.18

PM7_Global_Hardness_ev 4.09

PM7_Global_Softness_ev 0.24449877750611246

PM7_Chemical_Potential_ev -4.997

PM7_Electronigativity_ev 4.997

PM7_Back_Donation_Energy_ev -1.0225

PM7_Electrophilicity_ev 3.052568337408313

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

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

Canonical_SMILES O=C1Oc2c(C(=O)CCc3ccc(cc3)O)c(O)cc(c2[C@H](C1)c1ccccc1)O

InChI 1/C24H20O6/c25-16-9-6-14(7-10-16)8-11-18(26)23-20(28)13-19(27)22-17(12-21(29)30-24(22)23)15-4-2-1-3-5-15/h1-7,9-10,13,17,25,27-28H,8,11-12H2

InChI_3D 1S/C24H20O6/c25-16-9-6-14(7-10-16)8-11-18(26)23-20(28)13-19(27)22-17(12-21(29)30-24(22)23)15-4-2-1-3-5-15/h1-7,9-10,13,17,25,27-28H,8,11-12H2/t17-/m1/s1

AuxInfo 1/0/N:1,2,3,4,5,6,7,23,8,9,24,21,10,14,12,16,22,20,18,17,19,13,11,15,28,26,30,29,25,27/E:(2,3)(4,5)(6,7)(9,10)/rA:50cCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;;;d4s5;;s6d7;d11s13;s8d9;d10s11;s10d13;;s11;s19;s12s13s21;s14;s20s23;d19;d20;s15s19;s16;s17;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s21;s21;s22;s23;s23;s24;s24;s28;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;-2.5954,3.5101,0;-1.7284,5.0129,0;-3.4661,4.0124,0;-2.5991,5.5152,0;;.868,1.5138,0;3.7232,-1.8474,0;1.736,-.0012,0;-1.731,4.0129,0;1.7374,1.0057,0;-3.4724,5.0175,0;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;-4.3386,5.5172,0;-.8675,1.5031,0;.8675,-1.4978,0;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;-2.5945,3.0101,0;-1.2951,5.2624,0;-3.8983,3.7609,0;-2.5978,6.0152,0;-.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;-4.7715,5.267,0;-1.2998,1.2518,0;1.3004,-1.748,0;

Duplicates ChEBI192857_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192750-0000192999/ChEBI192857_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192750-0000192999/ChEBI192857_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192750-0000192999/ChEBI192857_s0.sdf

Formula	C₂₄H₂₀O₆
MW	404.42
InChIKey	HGMBLMAQBAQIBW-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	50
Number_Heavy_Atoms	30
Number_Rings	4
Number_Bonds	53
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	6
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2.42
logP	4.0599
PSA	104.06
MR	110.838
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-186.5028
PM7_Total_Energy_ev	-4989.49573
PM7_Electronic_Energy_ev	-40662.89947
PM7_Dipole_Debye	3.67462
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.087
PM7_LUMO_Energy_ev	-0.907
PM7_COSMO_Area_square_ang	401.23
PM7_COSMO_Volue_cubic_ang	463.88
PM7_Electron_Affinity_ev	0.907
PM7_Ionization_Energy_ev	9.087
PM7_Energy_Gap_ev	8.18
PM7_Global_Hardness_ev	4.09
PM7_Global_Softness_ev	0.24449877750611246
PM7_Chemical_Potential_ev	-4.997
PM7_Electronigativity_ev	4.997
PM7_Back_Donation_Energy_ev	-1.0225
PM7_Electrophilicity_ev	3.052568337408313
OPENEYE_Name	(4~{R})-5,7-dihydroxy-8-[3-(4-hydroxyphenyl)propanoyl]-4-phenyl-chroman-2-one
SMILES	c1ccc(cc1)C2c3c(c(c(cc3O)O)C(=O)CCc4ccc(cc4)O)OC(=O)C2
Canonical_SMILES	O=C1Oc2c(C(=O)CCc3ccc(cc3)O)c(O)cc(c2[C@H](C1)c1ccccc1)O
InChI	1/C24H20O6/c25-16-9-6-14(7-10-16)8-11-18(26)23-20(28)13-19(27)22-17(12-21(29)30-24(22)23)15-4-2-1-3-5-15/h1-7,9-10,13,17,25,27-28H,8,11-12H2
InChI_3D	1S/C24H20O6/c25-16-9-6-14(7-10-16)8-11-18(26)23-20(28)13-19(27)22-17(12-21(29)30-24(22)23)15-4-2-1-3-5-15/h1-7,9-10,13,17,25,27-28H,8,11-12H2/t17-/m1/s1
AuxInfo	1/0/N:1,2,3,4,5,6,7,23,8,9,24,21,10,14,12,16,22,20,18,17,19,13,11,15,28,26,30,29,25,27/E:(2,3)(4,5)(6,7)(9,10)/rA:50cCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;;;d4s5;;s6d7;d11s13;s8d9;d10s11;s10d13;;s11;s19;s12s13s21;s14;s20s23;d19;d20;s15s19;s16;s17;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s21;s21;s22;s23;s23;s24;s24;s28;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;-2.5954,3.5101,0;-1.7284,5.0129,0;-3.4661,4.0124,0;-2.5991,5.5152,0;;.868,1.5138,0;3.7232,-1.8474,0;1.736,-.0012,0;-1.731,4.0129,0;1.7374,1.0057,0;-3.4724,5.0175,0;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;-4.3386,5.5172,0;-.8675,1.5031,0;.8675,-1.4978,0;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;-2.5945,3.0101,0;-1.2951,5.2624,0;-3.8983,3.7609,0;-2.5978,6.0152,0;-.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;-4.7715,5.267,0;-1.2998,1.2518,0;1.3004,-1.748,0;
Duplicates	ChEBI192857_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192750-0000192999/ChEBI192857_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192750-0000192999/ChEBI192857_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192750-0000192999/ChEBI192857_s0.sdf