CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI28571 (8281)

Formula C₁₆H₁₈O₄

MW 274.32

InChIKey DLRAWGGINAZULN-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 38

Number_Heavy_Atoms 20

Number_Rings 2

Number_Bonds 39

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 4

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 2.38

logP 2.9002

PSA 58.92

MR 77.732

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -121.52602

PM7_Total_Energy_ev -3388.54433

PM7_Electronic_Energy_ev -22369.79637

PM7_Dipole_Debye 2.1348

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.47

PM7_LUMO_Energy_ev -0.079

PM7_COSMO_Area_square_ang 311.85

PM7_COSMO_Volue_cubic_ang 333.8

PM7_Electron_Affinity_ev 0.079

PM7_Ionization_Energy_ev 8.47

PM7_Energy_Gap_ev 8.391

PM7_Global_Hardness_ev 4.1955

PM7_Global_Softness_ev 0.23835061375283043

PM7_Chemical_Potential_ev -4.2745

PM7_Electronigativity_ev 4.2745

PM7_Back_Donation_Energy_ev -1.048875

PM7_Electrophilicity_ev 2.1774937730902155

OPENEYE_Name 4-[2-(4-hydroxyphenyl)ethyl]-2,6-dimethoxy-phenol

SMILES c1cc(ccc1CCc2cc(c(c(c2)OC)O)OC)O

Canonical_SMILES COc1cc(CCc2ccc(cc2)O)cc(c1O)OC

InChI 1/C16H18O4/c1-19-14-9-12(10-15(20-2)16(14)18)4-3-11-5-7-13(17)8-6-11/h5-10,17-18H,3-4H2,1-2H3

InChI_3D 1S/C16H18O4/c1-19-14-9-12(10-15(20-2)16(14)18)4-3-11-5-7-13(17)8-6-11/h5-10,17-18H,3-4H2,1-2H3

AuxInfo 1/0/N:13,14,15,16,1,2,3,4,5,6,7,8,9,10,11,12,17,18,19,20/E:(1,2)(5,6)(7,8)(9,10)(14,15)(19,20)/rA:38nCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;s1d2;d5s6;s3d4;s5;d6;d10s11;;;s7;s8s15;s9;s12;s10s13;s11s14;s1;s2;s3;s4;s5;s6;s13;s13;s13;s14;s14;s14;s15;s15;s16;s16;s17;s18;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-.8675,-3.4975,0;.8675,-3.4975,0;;0,-3,0;0,2.0104,0;-.8675,-4.5027,0;.8675,-4.5027,0;0,-5.0104,0;-2.5995,-4.4976,0;2.5995,-4.4976,0;0,-1,0;0,-2,0;0,3.0104,0;0,-6.0104,0;-1.735,-5.0001,0;1.735,-5.0001,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.3001,-3.2469,0;1.3002,-3.2469,0;-2.3483,-4.0653,0;-2.8508,-4.9299,0;-3.0318,-4.2463,0;2.3483,-4.0653,0;2.8508,-4.9299,0;3.0318,-4.2463,0;-.5,-1,0;.5,-1,0;.5,-2,0;-.5,-2,0;-.433,3.2604,0;-.433,-6.2604,0;

Duplicates ChEBI28571

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028500-0000028749/ChEBI28571.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028500-0000028749/ChEBI28571.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028500-0000028749/ChEBI28571.sdf

Formula	C₁₆H₁₈O₄
MW	274.32
InChIKey	DLRAWGGINAZULN-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	38
Number_Heavy_Atoms	20
Number_Rings	2
Number_Bonds	39
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	4
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	2.38
logP	2.9002
PSA	58.92
MR	77.732
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-121.52602
PM7_Total_Energy_ev	-3388.54433
PM7_Electronic_Energy_ev	-22369.79637
PM7_Dipole_Debye	2.1348
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.47
PM7_LUMO_Energy_ev	-0.079
PM7_COSMO_Area_square_ang	311.85
PM7_COSMO_Volue_cubic_ang	333.8
PM7_Electron_Affinity_ev	0.079
PM7_Ionization_Energy_ev	8.47
PM7_Energy_Gap_ev	8.391
PM7_Global_Hardness_ev	4.1955
PM7_Global_Softness_ev	0.23835061375283043
PM7_Chemical_Potential_ev	-4.2745
PM7_Electronigativity_ev	4.2745
PM7_Back_Donation_Energy_ev	-1.048875
PM7_Electrophilicity_ev	2.1774937730902155
OPENEYE_Name	4-[2-(4-hydroxyphenyl)ethyl]-2,6-dimethoxy-phenol
SMILES	c1cc(ccc1CCc2cc(c(c(c2)OC)O)OC)O
Canonical_SMILES	COc1cc(CCc2ccc(cc2)O)cc(c1O)OC
InChI	1/C16H18O4/c1-19-14-9-12(10-15(20-2)16(14)18)4-3-11-5-7-13(17)8-6-11/h5-10,17-18H,3-4H2,1-2H3
InChI_3D	1S/C16H18O4/c1-19-14-9-12(10-15(20-2)16(14)18)4-3-11-5-7-13(17)8-6-11/h5-10,17-18H,3-4H2,1-2H3
AuxInfo	1/0/N:13,14,15,16,1,2,3,4,5,6,7,8,9,10,11,12,17,18,19,20/E:(1,2)(5,6)(7,8)(9,10)(14,15)(19,20)/rA:38nCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;s1d2;d5s6;s3d4;s5;d6;d10s11;;;s7;s8s15;s9;s12;s10s13;s11s14;s1;s2;s3;s4;s5;s6;s13;s13;s13;s14;s14;s14;s15;s15;s16;s16;s17;s18;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-.8675,-3.4975,0;.8675,-3.4975,0;;0,-3,0;0,2.0104,0;-.8675,-4.5027,0;.8675,-4.5027,0;0,-5.0104,0;-2.5995,-4.4976,0;2.5995,-4.4976,0;0,-1,0;0,-2,0;0,3.0104,0;0,-6.0104,0;-1.735,-5.0001,0;1.735,-5.0001,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.3001,-3.2469,0;1.3002,-3.2469,0;-2.3483,-4.0653,0;-2.8508,-4.9299,0;-3.0318,-4.2463,0;2.3483,-4.0653,0;2.8508,-4.9299,0;3.0318,-4.2463,0;-.5,-1,0;.5,-1,0;.5,-2,0;-.5,-2,0;-.433,3.2604,0;-.433,-6.2604,0;
Duplicates	ChEBI28571
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028500-0000028749/ChEBI28571.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028500-0000028749/ChEBI28571.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028500-0000028749/ChEBI28571.sdf