CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI17501 (6420)

Formula C₁₆H₁₆O₄

MW 272.3

InChIKey KQPXJFAYGYIGRU-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 36

Number_Heavy_Atoms 20

Number_Rings 2

Number_Bonds 37

Rotat_Bonds 6

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 2.95

logP 3.2854

PSA 58.92

MR 78.842

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -95.7061

PM7_Total_Energy_ev -3360.79964

PM7_Electronic_Energy_ev -21477.55942

PM7_Dipole_Debye 0.07895

PM7_Point_Group C2

PM7_HOMO_Energy_ev -8.426

PM7_LUMO_Energy_ev -0.486

PM7_COSMO_Area_square_ang 309.67

PM7_COSMO_Volue_cubic_ang 326.04

PM7_Electron_Affinity_ev 0.486

PM7_Ionization_Energy_ev 8.426

PM7_Energy_Gap_ev 7.94

PM7_Global_Hardness_ev 3.97

PM7_Global_Softness_ev 0.2518891687657431

PM7_Chemical_Potential_ev -4.456

PM7_Electronigativity_ev 4.456

PM7_Back_Donation_Energy_ev -0.9925

PM7_Electrophilicity_ev 2.500747607052897

OPENEYE_Name 4-[(~{E})-2-(4-hydroxy-3-methoxy-phenyl)vinyl]-2-methoxy-phenol

SMILES c1cc(c(cc1C=Cc2ccc(c(c2)OC)O)OC)O

Canonical_SMILES COc1cc(/C=C/c2ccc(c(c2)OC)O)ccc1O

InChI 1/C16H16O4/c1-19-15-9-11(5-7-13(15)17)3-4-12-6-8-14(18)16(10-12)20-2/h3-10,17-18H,1-2H3

InChI_3D 1S/C16H16O4/c1-19-15-9-11(5-7-13(15)17)3-4-12-6-8-14(18)16(10-12)20-2/h3-10,17-18H,1-2H3/b4-3+

AuxInfo 1/0/N:15,16,13,14,1,2,3,4,5,6,7,8,9,10,11,12,17,18,19,20/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)/rA:36nCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHH/rB:;d1;d2;;;s1d5;s2d6;s3;s4;s5d9;s6d10;s7;s8w13;;;s9;s10;s11s15;s12s16;s1;s2;s3;s4;s5;s6;s13;s14;s15;s15;s15;s16;s16;s16;s17;s18;/rC:;2.5966,-2.505,0;-.8675,.4975,0;3.4598,-3.0101,0;.8675,1.5027,0;3.4686,-1.0049,0;.8675,.4975,0;2.5966,-1.505,0;-.8675,1.5027,0;4.3318,-2.51,0;0,2.0104,0;4.3406,-1.5049,0;1.7328,-.0038,0;1.7313,-1.0038,0;.866,3.5104,0;6.0727,-1.5099,0;-1.735,2.0001,0;5.1949,-3.0151,0;0,3.0104,0;5.2081,-1.0074,0;0,-.5,0;2.1629,-2.7538,0;-1.3001,.2469,0;3.4576,-3.5101,0;1.3012,1.7514,0;3.4686,-.5049,0;2.1662,.2456,0;1.298,-1.2531,0;1.116,3.0774,0;1.299,3.7604,0;.616,3.9434,0;5.8214,-1.9422,0;6.3239,-1.0776,0;6.5049,-1.7612,0;-2.1673,1.7489,0;5.1919,-3.5151,0;

Duplicates ChEBI17501;ChEBI36390;ChEBI36391

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017500-0000017749/ChEBI17501.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017500-0000017749/ChEBI17501.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017500-0000017749/ChEBI17501.sdf

Formula	C₁₆H₁₆O₄
MW	272.3
InChIKey	KQPXJFAYGYIGRU-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	36
Number_Heavy_Atoms	20
Number_Rings	2
Number_Bonds	37
Rotat_Bonds	6
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	2.95
logP	3.2854
PSA	58.92
MR	78.842
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-95.7061
PM7_Total_Energy_ev	-3360.79964
PM7_Electronic_Energy_ev	-21477.55942
PM7_Dipole_Debye	0.07895
PM7_Point_Group	C2
PM7_HOMO_Energy_ev	-8.426
PM7_LUMO_Energy_ev	-0.486
PM7_COSMO_Area_square_ang	309.67
PM7_COSMO_Volue_cubic_ang	326.04
PM7_Electron_Affinity_ev	0.486
PM7_Ionization_Energy_ev	8.426
PM7_Energy_Gap_ev	7.94
PM7_Global_Hardness_ev	3.97
PM7_Global_Softness_ev	0.2518891687657431
PM7_Chemical_Potential_ev	-4.456
PM7_Electronigativity_ev	4.456
PM7_Back_Donation_Energy_ev	-0.9925
PM7_Electrophilicity_ev	2.500747607052897
OPENEYE_Name	4-[(~{E})-2-(4-hydroxy-3-methoxy-phenyl)vinyl]-2-methoxy-phenol
SMILES	c1cc(c(cc1C=Cc2ccc(c(c2)OC)O)OC)O
Canonical_SMILES	COc1cc(/C=C/c2ccc(c(c2)OC)O)ccc1O
InChI	1/C16H16O4/c1-19-15-9-11(5-7-13(15)17)3-4-12-6-8-14(18)16(10-12)20-2/h3-10,17-18H,1-2H3
InChI_3D	1S/C16H16O4/c1-19-15-9-11(5-7-13(15)17)3-4-12-6-8-14(18)16(10-12)20-2/h3-10,17-18H,1-2H3/b4-3+
AuxInfo	1/0/N:15,16,13,14,1,2,3,4,5,6,7,8,9,10,11,12,17,18,19,20/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)/rA:36nCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHH/rB:;d1;d2;;;s1d5;s2d6;s3;s4;s5d9;s6d10;s7;s8w13;;;s9;s10;s11s15;s12s16;s1;s2;s3;s4;s5;s6;s13;s14;s15;s15;s15;s16;s16;s16;s17;s18;/rC:;2.5966,-2.505,0;-.8675,.4975,0;3.4598,-3.0101,0;.8675,1.5027,0;3.4686,-1.0049,0;.8675,.4975,0;2.5966,-1.505,0;-.8675,1.5027,0;4.3318,-2.51,0;0,2.0104,0;4.3406,-1.5049,0;1.7328,-.0038,0;1.7313,-1.0038,0;.866,3.5104,0;6.0727,-1.5099,0;-1.735,2.0001,0;5.1949,-3.0151,0;0,3.0104,0;5.2081,-1.0074,0;0,-.5,0;2.1629,-2.7538,0;-1.3001,.2469,0;3.4576,-3.5101,0;1.3012,1.7514,0;3.4686,-.5049,0;2.1662,.2456,0;1.298,-1.2531,0;1.116,3.0774,0;1.299,3.7604,0;.616,3.9434,0;5.8214,-1.9422,0;6.3239,-1.0776,0;6.5049,-1.7612,0;-2.1673,1.7489,0;5.1919,-3.5151,0;
Duplicates	ChEBI17501;ChEBI36390;ChEBI36391
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017500-0000017749/ChEBI17501.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017500-0000017749/ChEBI17501.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017500-0000017749/ChEBI17501.sdf