CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI185741_s0 (100339)

Formula C₂₀H₂₄O₆

MW 360.41

InChIKey ACJAQJHYAGLMOL-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 50

Number_Heavy_Atoms 26

Number_Rings 2

Number_Bonds 51

Rotat_Bonds 12

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 6

HB_Donor 5

HB_Acceptor 6

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 0.78

logP 2.2932

PSA 118.22

MR 98.5551

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -249.72255

PM7_Total_Energy_ev -4553.14149

PM7_Electronic_Energy_ev -34365.79838

PM7_Dipole_Debye 4.04339

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.283

PM7_LUMO_Energy_ev -0.856

PM7_COSMO_Area_square_ang 379.87

PM7_COSMO_Volue_cubic_ang 430.45

PM7_Electron_Affinity_ev 0.856

PM7_Ionization_Energy_ev 9.283

PM7_Energy_Gap_ev 8.427

PM7_Global_Hardness_ev 4.2135

PM7_Global_Softness_ev 0.23733238400379733

PM7_Chemical_Potential_ev -5.0695

PM7_Electronigativity_ev 5.0695

PM7_Back_Donation_Energy_ev -1.053375

PM7_Electrophilicity_ev 3.049700990862703

OPENEYE_Name 1-[3-[(2~{S})-2,3-dihydroxy-3-methyl-butyl]-2,4-dihydroxy-phenyl]-3-(4-hydroxyphenyl)propan-1-one

SMILES c1cc(c(c(c1C(=O)CCc2ccc(cc2)O)O)CC(C(C)(C)O)O)O

Canonical_SMILES Oc1ccc(cc1)CCC(=O)c1ccc(c(c1O)C[C@@H](C(O)(C)C)O)O

InChI 1/C20H24O6/c1-20(2,26)18(24)11-15-17(23)10-8-14(19(15)25)16(22)9-5-12-3-6-13(21)7-4-12/h3-4,6-8,10,18,21,23-26H,5,9,11H2,1-2H3

InChI_3D 1S/C20H24O6/c1-20(2,26)18(24)11-15-17(23)10-8-14(19(15)25)16(22)9-5-12-3-6-13(21)7-4-12/h3-4,6-8,10,18,21,23-26H,5,9,11H2,1-2H3/t18-/m0/s1

AuxInfo 1/0/N:14,15,2,3,16,5,6,1,18,4,17,8,10,7,9,13,11,19,12,20,22,21,23,25,24,26/E:(1,2)(3,4)(6,7)/rA:50cCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;d2;s3;s1;s2d3;;s5d6;s4d9;d7s9;s7;;;s8;s9;s13s16;s17;s14s15s19;d13;s10;s11;s12;s19;s20;s1;s2;s3;s4;s5;s6;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;s18;s18;s19;s22;s23;s24;s25;s26;/rC:-.8675,.4975,0;-4.3228,-.5075,0;-5.1947,.9925,0;;-5.1918,-1.0127,0;-6.0638,.4873,0;-.8675,1.5027,0;-4.3286,.4925,0;.8675,1.5027,0;-6.0667,-.5178,0;.8675,.4975,0;0,2.0104,0;-1.735,2.0001,0;2.9725,3.8625,0;4.3375,3.4925,0;-3.4641,.995,0;1.735,2.0001,0;-2.5995,1.4976,0;2.6025,2.4976,0;3.47,2.995,0;-1.7379,3.0001,0;-6.9313,-1.0204,0;1.7328,-.0038,0;0,3.0104,0;2.1051,3.3651,0;3.9674,2.1275,0;-1.3001,.2469,0;-3.8887,-.7556,0;-5.1955,1.4925,0;0,-.5,0;-5.1889,-1.5127,0;-6.4968,.7373,0;3.4063,4.1112,0;2.5388,3.6138,0;2.7238,4.2963,0;4.5862,3.0587,0;4.0888,3.9262,0;4.7712,3.7412,0;-3.7154,1.4273,0;-3.2128,.5628,0;1.4863,2.4339,0;1.9837,1.5664,0;-2.3483,1.0653,0;-2.8508,1.9299,0;2.8512,2.0638,0;-6.9298,-1.5204,0;2.1662,.2456,0;-.433,3.2604,0;1.6051,3.3666,0;4.4674,2.1261,0;

Duplicates ChEBI185741_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185500-0000185749/ChEBI185741_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185500-0000185749/ChEBI185741_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185500-0000185749/ChEBI185741_s0.sdf

Formula	C₂₀H₂₄O₆
MW	360.41
InChIKey	ACJAQJHYAGLMOL-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	50
Number_Heavy_Atoms	26
Number_Rings	2
Number_Bonds	51
Rotat_Bonds	12
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	6
HB_Donor	5
HB_Acceptor	6
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	0.78
logP	2.2932
PSA	118.22
MR	98.5551
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-249.72255
PM7_Total_Energy_ev	-4553.14149
PM7_Electronic_Energy_ev	-34365.79838
PM7_Dipole_Debye	4.04339
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.283
PM7_LUMO_Energy_ev	-0.856
PM7_COSMO_Area_square_ang	379.87
PM7_COSMO_Volue_cubic_ang	430.45
PM7_Electron_Affinity_ev	0.856
PM7_Ionization_Energy_ev	9.283
PM7_Energy_Gap_ev	8.427
PM7_Global_Hardness_ev	4.2135
PM7_Global_Softness_ev	0.23733238400379733
PM7_Chemical_Potential_ev	-5.0695
PM7_Electronigativity_ev	5.0695
PM7_Back_Donation_Energy_ev	-1.053375
PM7_Electrophilicity_ev	3.049700990862703
OPENEYE_Name	1-[3-[(2~{S})-2,3-dihydroxy-3-methyl-butyl]-2,4-dihydroxy-phenyl]-3-(4-hydroxyphenyl)propan-1-one
SMILES	c1cc(c(c(c1C(=O)CCc2ccc(cc2)O)O)CC(C(C)(C)O)O)O
Canonical_SMILES	Oc1ccc(cc1)CCC(=O)c1ccc(c(c1O)C[C@@H](C(O)(C)C)O)O
InChI	1/C20H24O6/c1-20(2,26)18(24)11-15-17(23)10-8-14(19(15)25)16(22)9-5-12-3-6-13(21)7-4-12/h3-4,6-8,10,18,21,23-26H,5,9,11H2,1-2H3
InChI_3D	1S/C20H24O6/c1-20(2,26)18(24)11-15-17(23)10-8-14(19(15)25)16(22)9-5-12-3-6-13(21)7-4-12/h3-4,6-8,10,18,21,23-26H,5,9,11H2,1-2H3/t18-/m0/s1
AuxInfo	1/0/N:14,15,2,3,16,5,6,1,18,4,17,8,10,7,9,13,11,19,12,20,22,21,23,25,24,26/E:(1,2)(3,4)(6,7)/rA:50cCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;d2;s3;s1;s2d3;;s5d6;s4d9;d7s9;s7;;;s8;s9;s13s16;s17;s14s15s19;d13;s10;s11;s12;s19;s20;s1;s2;s3;s4;s5;s6;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;s18;s18;s19;s22;s23;s24;s25;s26;/rC:-.8675,.4975,0;-4.3228,-.5075,0;-5.1947,.9925,0;;-5.1918,-1.0127,0;-6.0638,.4873,0;-.8675,1.5027,0;-4.3286,.4925,0;.8675,1.5027,0;-6.0667,-.5178,0;.8675,.4975,0;0,2.0104,0;-1.735,2.0001,0;2.9725,3.8625,0;4.3375,3.4925,0;-3.4641,.995,0;1.735,2.0001,0;-2.5995,1.4976,0;2.6025,2.4976,0;3.47,2.995,0;-1.7379,3.0001,0;-6.9313,-1.0204,0;1.7328,-.0038,0;0,3.0104,0;2.1051,3.3651,0;3.9674,2.1275,0;-1.3001,.2469,0;-3.8887,-.7556,0;-5.1955,1.4925,0;0,-.5,0;-5.1889,-1.5127,0;-6.4968,.7373,0;3.4063,4.1112,0;2.5388,3.6138,0;2.7238,4.2963,0;4.5862,3.0587,0;4.0888,3.9262,0;4.7712,3.7412,0;-3.7154,1.4273,0;-3.2128,.5628,0;1.4863,2.4339,0;1.9837,1.5664,0;-2.3483,1.0653,0;-2.8508,1.9299,0;2.8512,2.0638,0;-6.9298,-1.5204,0;2.1662,.2456,0;-.433,3.2604,0;1.6051,3.3666,0;4.4674,2.1261,0;
Duplicates	ChEBI185741_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185500-0000185749/ChEBI185741_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185500-0000185749/ChEBI185741_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185500-0000185749/ChEBI185741_s0.sdf