CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI192878_s0 (106383)

Formula C₂₁H₂₂O₅

MW 354.4

InChIKey YSOKENZJQWPLRA-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 48

Number_Heavy_Atoms 26

Number_Rings 2

Number_Bonds 49

Rotat_Bonds 10

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 5

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.72

logP 3.482

PSA 86.99

MR 101.668

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -145.73412

PM7_Total_Energy_ev -4351.68435

PM7_Electronic_Energy_ev -32527.71934

PM7_Dipole_Debye 2.31205

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.254

PM7_LUMO_Energy_ev -0.999

PM7_COSMO_Area_square_ang 384.31

PM7_COSMO_Volue_cubic_ang 438.07

PM7_Electron_Affinity_ev 0.999

PM7_Ionization_Energy_ev 9.254

PM7_Energy_Gap_ev 8.255

PM7_Global_Hardness_ev 4.1275

PM7_Global_Softness_ev 0.24227740763173833

PM7_Chemical_Potential_ev -5.1265

PM7_Electronigativity_ev 5.1265

PM7_Back_Donation_Energy_ev -1.031875

PM7_Electrophilicity_ev 3.183646547546941

OPENEYE_Name (~{E})-1-[2-hydroxy-3-[(2~{S})-2-hydroxy-3-methyl-but-3-enyl]-4-methoxy-phenyl]-3-(4-hydroxyphenyl)prop-2-en-1-one

SMILES c1cc(ccc1C=CC(=O)c2ccc(c(c2O)CC(C(=C)C)O)OC)O

Canonical_SMILES COc1ccc(c(c1C[C@@H](C(=C)C)O)O)C(=O)/C=C/c1ccc(cc1)O

InChI 1/C21H22O5/c1-13(2)19(24)12-17-20(26-3)11-9-16(21(17)25)18(23)10-6-14-4-7-15(22)8-5-14/h4-11,19,22,24-25H,1,12H2,2-3H3

InChI_3D 1S/C21H22O5/c1-13(2)19(24)12-17-20(26-3)11-9-16(21(17)25)18(23)10-6-14-4-7-15(22)8-5-14/h4-11,19,22,24-25H,1,12H2,2-3H3/b10-6+/t19-/m0/s1

AuxInfo 1/0/N:13,18,19,1,2,14,4,5,3,15,6,20,17,7,10,8,9,16,21,11,12,23,22,25,24,26/E:(4,5)(7,8)/rA:48cCCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s2;d3;s1d2;s3;;s4d5;s6d9;d8s9;;s7;w14;s8s15;d13;s17;;s9;s17s20;d16;s10;s12;s21;s11s19;s1;s2;s3;s4;s5;s6;s13;s13;s14;s15;s18;s18;s18;s19;s19;s19;s20;s20;s21;s23;s24;s25;/rC:-.8675,.4975,0;.8675,.4975,0;-2.6011,-2.4948,0;-.8675,1.5027,0;.8675,1.5027,0;-3.4672,-2.9948,0;;-1.7321,-3,0;-2.604,-4.5,0;0,2.0104,0;-3.473,-3.9948,0;-1.7291,-4.0051,0;-1.7586,-8.005,0;0,-1,0;-.866,-1.5,0;-.866,-2.5,0;-2.6217,-7.4999,0;-3.4906,-7.9948,0;-5.2051,-3.9872,0;-2.6099,-5.5,0;-2.6158,-6.5,0;0,-3,0;0,3.0104,0;-.8645,-4.5077,0;-1.6158,-6.5059,0;-4.3412,-4.491,0;-1.3001,.2469,0;1.3001,.2469,0;-2.6003,-1.9948,0;-1.3012,1.7514,0;1.3012,1.7514,0;-3.8994,-2.7435,0;-1.3241,-7.7576,0;-1.7616,-8.505,0;.433,-1.25,0;-1.299,-1.25,0;-3.2432,-8.4293,0;-3.7381,-7.5603,0;-3.9251,-8.2423,0;-4.9532,-3.5553,0;-5.457,-4.4191,0;-5.637,-3.7353,0;-3.1099,-5.497,0;-2.1099,-5.5029,0;-3.1158,-6.497,0;-.433,3.2604,0;-.4308,-4.259,0;-1.3632,-6.0743,0;

Duplicates ChEBI192878_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192750-0000192999/ChEBI192878_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192750-0000192999/ChEBI192878_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192750-0000192999/ChEBI192878_s0.sdf

Formula	C₂₁H₂₂O₅
MW	354.4
InChIKey	YSOKENZJQWPLRA-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	48
Number_Heavy_Atoms	26
Number_Rings	2
Number_Bonds	49
Rotat_Bonds	10
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	5
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.72
logP	3.482
PSA	86.99
MR	101.668
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-145.73412
PM7_Total_Energy_ev	-4351.68435
PM7_Electronic_Energy_ev	-32527.71934
PM7_Dipole_Debye	2.31205
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.254
PM7_LUMO_Energy_ev	-0.999
PM7_COSMO_Area_square_ang	384.31
PM7_COSMO_Volue_cubic_ang	438.07
PM7_Electron_Affinity_ev	0.999
PM7_Ionization_Energy_ev	9.254
PM7_Energy_Gap_ev	8.255
PM7_Global_Hardness_ev	4.1275
PM7_Global_Softness_ev	0.24227740763173833
PM7_Chemical_Potential_ev	-5.1265
PM7_Electronigativity_ev	5.1265
PM7_Back_Donation_Energy_ev	-1.031875
PM7_Electrophilicity_ev	3.183646547546941
OPENEYE_Name	(~{E})-1-[2-hydroxy-3-[(2~{S})-2-hydroxy-3-methyl-but-3-enyl]-4-methoxy-phenyl]-3-(4-hydroxyphenyl)prop-2-en-1-one
SMILES	c1cc(ccc1C=CC(=O)c2ccc(c(c2O)CC(C(=C)C)O)OC)O
Canonical_SMILES	COc1ccc(c(c1C[C@@H](C(=C)C)O)O)C(=O)/C=C/c1ccc(cc1)O
InChI	1/C21H22O5/c1-13(2)19(24)12-17-20(26-3)11-9-16(21(17)25)18(23)10-6-14-4-7-15(22)8-5-14/h4-11,19,22,24-25H,1,12H2,2-3H3
InChI_3D	1S/C21H22O5/c1-13(2)19(24)12-17-20(26-3)11-9-16(21(17)25)18(23)10-6-14-4-7-15(22)8-5-14/h4-11,19,22,24-25H,1,12H2,2-3H3/b10-6+/t19-/m0/s1
AuxInfo	1/0/N:13,18,19,1,2,14,4,5,3,15,6,20,17,7,10,8,9,16,21,11,12,23,22,25,24,26/E:(4,5)(7,8)/rA:48cCCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s2;d3;s1d2;s3;;s4d5;s6d9;d8s9;;s7;w14;s8s15;d13;s17;;s9;s17s20;d16;s10;s12;s21;s11s19;s1;s2;s3;s4;s5;s6;s13;s13;s14;s15;s18;s18;s18;s19;s19;s19;s20;s20;s21;s23;s24;s25;/rC:-.8675,.4975,0;.8675,.4975,0;-2.6011,-2.4948,0;-.8675,1.5027,0;.8675,1.5027,0;-3.4672,-2.9948,0;;-1.7321,-3,0;-2.604,-4.5,0;0,2.0104,0;-3.473,-3.9948,0;-1.7291,-4.0051,0;-1.7586,-8.005,0;0,-1,0;-.866,-1.5,0;-.866,-2.5,0;-2.6217,-7.4999,0;-3.4906,-7.9948,0;-5.2051,-3.9872,0;-2.6099,-5.5,0;-2.6158,-6.5,0;0,-3,0;0,3.0104,0;-.8645,-4.5077,0;-1.6158,-6.5059,0;-4.3412,-4.491,0;-1.3001,.2469,0;1.3001,.2469,0;-2.6003,-1.9948,0;-1.3012,1.7514,0;1.3012,1.7514,0;-3.8994,-2.7435,0;-1.3241,-7.7576,0;-1.7616,-8.505,0;.433,-1.25,0;-1.299,-1.25,0;-3.2432,-8.4293,0;-3.7381,-7.5603,0;-3.9251,-8.2423,0;-4.9532,-3.5553,0;-5.457,-4.4191,0;-5.637,-3.7353,0;-3.1099,-5.497,0;-2.1099,-5.5029,0;-3.1158,-6.497,0;-.433,3.2604,0;-.4308,-4.259,0;-1.3632,-6.0743,0;
Duplicates	ChEBI192878_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192750-0000192999/ChEBI192878_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192750-0000192999/ChEBI192878_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192750-0000192999/ChEBI192878_s0.sdf