CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI7729_s0 (3450)

Formula C₁₇H₁₈O₅

MW 302.33

InChIKey PPOABILDHKLUET-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 40

Number_Heavy_Atoms 22

Number_Rings 2

Number_Bonds 41

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 5

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 1.77

logP 2.1957

PSA 75.99

MR 82.0993

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -159.40856

PM7_Total_Energy_ev -3806.75614

PM7_Electronic_Energy_ev -26257.80206

PM7_Dipole_Debye 6.48671

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.733

PM7_LUMO_Energy_ev -0.64

PM7_COSMO_Area_square_ang 323.52

PM7_COSMO_Volue_cubic_ang 355.44

PM7_Electron_Affinity_ev 0.64

PM7_Ionization_Energy_ev 8.733

PM7_Energy_Gap_ev 8.093

PM7_Global_Hardness_ev 4.0465

PM7_Global_Softness_ev 0.24712714691708884

PM7_Chemical_Potential_ev -4.6865

PM7_Electronigativity_ev 4.6865

PM7_Back_Donation_Energy_ev -1.011625

PM7_Electrophilicity_ev 2.71386163968862

OPENEYE_Name (2~{R})-2-hydroxy-1-(2-hydroxy-4-methoxy-phenyl)-3-(4-methoxyphenyl)propan-1-one

SMILES c1cc(cc(c1C(=O)C(Cc2ccc(cc2)OC)O)O)OC

Canonical_SMILES COc1ccc(cc1)C[C@H](C(=O)c1ccc(cc1O)OC)O

InChI 1/C17H18O5/c1-21-12-5-3-11(4-6-12)9-16(19)17(20)14-8-7-13(22-2)10-15(14)18/h3-8,10,16,18-19H,9H2,1-2H3

InChI_3D 1S/C17H18O5/c1-21-12-5-3-11(4-6-12)9-16(19)17(20)14-8-7-13(22-2)10-15(14)18/h3-8,10,16,18-19H,9H2,1-2H3/t16-/m1/s1

AuxInfo 1/0/N:14,15,2,3,5,6,4,1,16,7,9,10,11,8,12,17,13,19,20,18,21,22/E:(3,4)(5,6)/rA:40cCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHH/rB:;;d1;d2;s3;;s1;s2d3;s5d6;s4d7;s7d8;s8;;;s9;s13s16;d13;s12;s17;s10s14;s11s15;s1;s2;s3;s4;s5;s6;s7;s14;s14;s14;s15;s15;s15;s16;s16;s17;s19;s20;/rC:-.8675,.4975,0;-5.1947,.9925,0;-4.3228,-.5075,0;;-6.0638,.4873,0;-5.1918,-1.0127,0;.8675,1.5027,0;-.8675,1.5027,0;-4.3286,.4925,0;-6.0667,-.5178,0;.8675,.4975,0;0,2.0104,0;-1.735,2.0001,0;-7.7988,-.523,0;1.7313,-1.0038,0;-3.4641,.995,0;-2.5995,1.4976,0;-1.7379,3.0001,0;0,3.0104,0;-2.097,.633,0;-6.9313,-1.0204,0;1.7328,-.0038,0;-1.3001,.2469,0;-5.1955,1.4925,0;-3.8887,-.7556,0;0,-.5,0;-6.4968,.7373,0;-5.1889,-1.5127,0;1.3012,1.7514,0;-8.0475,-.9567,0;-7.55,-.0892,0;-8.2325,-.2742,0;2.2313,-1.0045,0;1.2313,-1.003,0;1.7306,-1.5038,0;-3.2128,.5628,0;-3.7154,1.4273,0;-2.8508,1.9299,0;-.433,3.2604,0;-2.3457,.1993,0;

Duplicates ChEBI7729_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/ChEBI7729_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/ChEBI7729_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/ChEBI7729_s0.sdf

Formula	C₁₇H₁₈O₅
MW	302.33
InChIKey	PPOABILDHKLUET-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	40
Number_Heavy_Atoms	22
Number_Rings	2
Number_Bonds	41
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	5
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	1.77
logP	2.1957
PSA	75.99
MR	82.0993
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-159.40856
PM7_Total_Energy_ev	-3806.75614
PM7_Electronic_Energy_ev	-26257.80206
PM7_Dipole_Debye	6.48671
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.733
PM7_LUMO_Energy_ev	-0.64
PM7_COSMO_Area_square_ang	323.52
PM7_COSMO_Volue_cubic_ang	355.44
PM7_Electron_Affinity_ev	0.64
PM7_Ionization_Energy_ev	8.733
PM7_Energy_Gap_ev	8.093
PM7_Global_Hardness_ev	4.0465
PM7_Global_Softness_ev	0.24712714691708884
PM7_Chemical_Potential_ev	-4.6865
PM7_Electronigativity_ev	4.6865
PM7_Back_Donation_Energy_ev	-1.011625
PM7_Electrophilicity_ev	2.71386163968862
OPENEYE_Name	(2~{R})-2-hydroxy-1-(2-hydroxy-4-methoxy-phenyl)-3-(4-methoxyphenyl)propan-1-one
SMILES	c1cc(cc(c1C(=O)C(Cc2ccc(cc2)OC)O)O)OC
Canonical_SMILES	COc1ccc(cc1)C[C@H](C(=O)c1ccc(cc1O)OC)O
InChI	1/C17H18O5/c1-21-12-5-3-11(4-6-12)9-16(19)17(20)14-8-7-13(22-2)10-15(14)18/h3-8,10,16,18-19H,9H2,1-2H3
InChI_3D	1S/C17H18O5/c1-21-12-5-3-11(4-6-12)9-16(19)17(20)14-8-7-13(22-2)10-15(14)18/h3-8,10,16,18-19H,9H2,1-2H3/t16-/m1/s1
AuxInfo	1/0/N:14,15,2,3,5,6,4,1,16,7,9,10,11,8,12,17,13,19,20,18,21,22/E:(3,4)(5,6)/rA:40cCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHH/rB:;;d1;d2;s3;;s1;s2d3;s5d6;s4d7;s7d8;s8;;;s9;s13s16;d13;s12;s17;s10s14;s11s15;s1;s2;s3;s4;s5;s6;s7;s14;s14;s14;s15;s15;s15;s16;s16;s17;s19;s20;/rC:-.8675,.4975,0;-5.1947,.9925,0;-4.3228,-.5075,0;;-6.0638,.4873,0;-5.1918,-1.0127,0;.8675,1.5027,0;-.8675,1.5027,0;-4.3286,.4925,0;-6.0667,-.5178,0;.8675,.4975,0;0,2.0104,0;-1.735,2.0001,0;-7.7988,-.523,0;1.7313,-1.0038,0;-3.4641,.995,0;-2.5995,1.4976,0;-1.7379,3.0001,0;0,3.0104,0;-2.097,.633,0;-6.9313,-1.0204,0;1.7328,-.0038,0;-1.3001,.2469,0;-5.1955,1.4925,0;-3.8887,-.7556,0;0,-.5,0;-6.4968,.7373,0;-5.1889,-1.5127,0;1.3012,1.7514,0;-8.0475,-.9567,0;-7.55,-.0892,0;-8.2325,-.2742,0;2.2313,-1.0045,0;1.2313,-1.003,0;1.7306,-1.5038,0;-3.2128,.5628,0;-3.7154,1.4273,0;-2.8508,1.9299,0;-.433,3.2604,0;-2.3457,.1993,0;
Duplicates	ChEBI7729_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/ChEBI7729_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/ChEBI7729_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/ChEBI7729_s0.sdf