CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI185821_s0 (100409)

Formula C₂₄H₂₀O₆

MW 404.42

InChIKey LEHQNGMIHPACJG-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 -186.64086

PM7_Total_Energy_ev -4989.50192

PM7_Electronic_Energy_ev -40757.8406

PM7_Dipole_Debye 2.83106

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.3

PM7_LUMO_Energy_ev -0.916

PM7_COSMO_Area_square_ang 401.4

PM7_COSMO_Volue_cubic_ang 464.48

PM7_Electron_Affinity_ev 0.916

PM7_Ionization_Energy_ev 9.3

PM7_Energy_Gap_ev 8.384

PM7_Global_Hardness_ev 4.192

PM7_Global_Softness_ev 0.2385496183206107

PM7_Chemical_Potential_ev -5.108

PM7_Electronigativity_ev 5.108

PM7_Back_Donation_Energy_ev -1.048

PM7_Electrophilicity_ev 3.112078244274809

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

SMILES c1ccc(cc1)CCC(=O)c2c3c(c(cc2O)O)C(CC(=O)O3)c4ccc(cc4)O

Canonical_SMILES O=C1Oc2c(C(=O)CCc3ccccc3)c(O)cc(c2[C@H](C1)c1ccc(cc1)O)O

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

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

AuxInfo 1/0/N:1,2,3,6,7,23,4,5,8,9,24,21,10,14,12,16,22,20,18,17,19,13,11,15,28,26,30,29,25,27/E:(2,3)(4,5)(7,8)(9,10)/rA:50cCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d3;d4;s5;;;s4d5;;d6s7;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:-3.4724,5.0175,0;-2.6079,5.5203,0;-3.4749,4.0174,0;4.7081,-1.674,0;3.3755,-2.785,0;-1.7372,5.018,0;-2.6042,3.5152,0;5.3518,-2.4461,0;4.0191,-3.5571,0;;.868,1.5138,0;3.7232,-1.8474,0;1.736,-.0012,0;-1.731,4.0129,0;1.7374,1.0057,0;5.0105,-3.3915,0;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;5.6509,-4.1596,0;-.8675,1.5031,0;.8675,-1.4978,0;-3.9055,5.2673,0;-2.6088,6.0203,0;-3.9082,3.7679,0;4.8799,-1.2044,0;2.8827,-2.8695,0;-1.3051,5.2694,0;-2.6055,3.0152,0;5.8442,-2.3594,0;3.8452,-4.0258,0;-.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;6.1436,-4.0744,0;-1.2998,1.2518,0;1.3004,-1.748,0;

Duplicates ChEBI185821_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185750-0000185999/ChEBI185821_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185750-0000185999/ChEBI185821_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185750-0000185999/ChEBI185821_s0.sdf

Formula	C₂₄H₂₀O₆
MW	404.42
InChIKey	LEHQNGMIHPACJG-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	-186.64086
PM7_Total_Energy_ev	-4989.50192
PM7_Electronic_Energy_ev	-40757.8406
PM7_Dipole_Debye	2.83106
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.3
PM7_LUMO_Energy_ev	-0.916
PM7_COSMO_Area_square_ang	401.4
PM7_COSMO_Volue_cubic_ang	464.48
PM7_Electron_Affinity_ev	0.916
PM7_Ionization_Energy_ev	9.3
PM7_Energy_Gap_ev	8.384
PM7_Global_Hardness_ev	4.192
PM7_Global_Softness_ev	0.2385496183206107
PM7_Chemical_Potential_ev	-5.108
PM7_Electronigativity_ev	5.108
PM7_Back_Donation_Energy_ev	-1.048
PM7_Electrophilicity_ev	3.112078244274809
OPENEYE_Name	(4~{R})-5,7-dihydroxy-4-(4-hydroxyphenyl)-8-(3-phenylpropanoyl)chroman-2-one
SMILES	c1ccc(cc1)CCC(=O)c2c3c(c(cc2O)O)C(CC(=O)O3)c4ccc(cc4)O
Canonical_SMILES	O=C1Oc2c(C(=O)CCc3ccccc3)c(O)cc(c2[C@H](C1)c1ccc(cc1)O)O
InChI	1/C24H20O6/c25-16-9-7-15(8-10-16)17-12-21(29)30-24-22(17)19(27)13-20(28)23(24)18(26)11-6-14-4-2-1-3-5-14/h1-5,7-10,13,17,25,27-28H,6,11-12H2
InChI_3D	1S/C24H20O6/c25-16-9-7-15(8-10-16)17-12-21(29)30-24-22(17)19(27)13-20(28)23(24)18(26)11-6-14-4-2-1-3-5-14/h1-5,7-10,13,17,25,27-28H,6,11-12H2/t17-/m1/s1
AuxInfo	1/0/N:1,2,3,6,7,23,4,5,8,9,24,21,10,14,12,16,22,20,18,17,19,13,11,15,28,26,30,29,25,27/E:(2,3)(4,5)(7,8)(9,10)/rA:50cCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d3;d4;s5;;;s4d5;;d6s7;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:-3.4724,5.0175,0;-2.6079,5.5203,0;-3.4749,4.0174,0;4.7081,-1.674,0;3.3755,-2.785,0;-1.7372,5.018,0;-2.6042,3.5152,0;5.3518,-2.4461,0;4.0191,-3.5571,0;;.868,1.5138,0;3.7232,-1.8474,0;1.736,-.0012,0;-1.731,4.0129,0;1.7374,1.0057,0;5.0105,-3.3915,0;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;5.6509,-4.1596,0;-.8675,1.5031,0;.8675,-1.4978,0;-3.9055,5.2673,0;-2.6088,6.0203,0;-3.9082,3.7679,0;4.8799,-1.2044,0;2.8827,-2.8695,0;-1.3051,5.2694,0;-2.6055,3.0152,0;5.8442,-2.3594,0;3.8452,-4.0258,0;-.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;6.1436,-4.0744,0;-1.2998,1.2518,0;1.3004,-1.748,0;
Duplicates	ChEBI185821_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185750-0000185999/ChEBI185821_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185750-0000185999/ChEBI185821_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185750-0000185999/ChEBI185821_s0.sdf