CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI8062 (3612)

Formula C₁₇H₁₆O₄

MW 284.31

InChIKey SWUARLUWKZWEBQ-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 37

Number_Heavy_Atoms 21

Number_Rings 2

Number_Bonds 38

Rotat_Bonds 8

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 4

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 2.68

logP 2.8969

PSA 66.76

MR 80.772

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -108.52157

PM7_Total_Energy_ev -3484.47135

PM7_Electronic_Energy_ev -22350.61293

PM7_Dipole_Debye 2.15652

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.028

PM7_LUMO_Energy_ev -0.859

PM7_COSMO_Area_square_ang 324.51

PM7_COSMO_Volue_cubic_ang 344.89

PM7_Electron_Affinity_ev 0.859

PM7_Ionization_Energy_ev 9.028

PM7_Energy_Gap_ev 8.169

PM7_Global_Hardness_ev 4.0845

PM7_Global_Softness_ev 0.24482800832415227

PM7_Chemical_Potential_ev -4.9435

PM7_Electronigativity_ev 4.9435

PM7_Back_Donation_Energy_ev -1.021125

PM7_Electrophilicity_ev 2.9915769678051167

OPENEYE_Name 2-phenylethyl (~{E})-3-(3,4-dihydroxyphenyl)prop-2-enoate

SMILES c1ccc(cc1)CCOC(=O)C=Cc2ccc(c(c2)O)O

Canonical_SMILES O=C(/C=C/c1ccc(c(c1)O)O)OCCc1ccccc1

InChI 1/C17H16O4/c18-15-8-6-14(12-16(15)19)7-9-17(20)21-11-10-13-4-2-1-3-5-13/h1-9,12,18-19H,10-11H2

InChI_3D 1S/C17H16O4/c18-15-8-6-14(12-16(15)19)7-9-17(20)21-11-10-13-4-2-1-3-5-13/h1-9,12,18-19H,10-11H2/b9-7+

AuxInfo 1/0/N:1,2,3,5,6,4,13,7,14,16,17,8,10,9,11,12,15,19,20,18,21/E:(2,3)(4,5)/rA:37nCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;d4;;s4d8;d5s6;s7;s8d11;s9;w13;s14;s10;s16;d15;s11;s12;s15s17;s1;s2;s3;s4;s5;s6;s7;s8;s13;s14;s16;s16;s17;s17;s19;s20;/rC:;-.8675,.4975,0;.8675,.4975,0;-2.5974,8.5117,0;-.8675,1.5027,0;.8675,1.5027,0;-2.6017,9.5117,0;-.8623,8.5143,0;-1.7321,8.0104,0;0,2.0104,0;-1.7319,10.0156,0;-.8578,9.5194,0;-1.7321,7.0104,0;-.866,6.5104,0;-.866,5.5104,0;0,3.0104,0;0,4.0104,0;-1.7321,5.0104,0;-1.7363,11.0155,0;.0075,10.0207,0;0,5.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-3.03,8.261,0;-1.3012,1.7514,0;1.3012,1.7514,0;-3.0355,9.7604,0;-.4296,8.2636,0;-2.1651,6.7604,0;-.433,6.7604,0;-.5,3.0104,0;.5,3.0104,0;-.5,4.0104,0;.5,4.0104,0;-2.1704,11.2636,0;.0068,10.5207,0;

Duplicates ChEBI8062;ChEBI93478

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/ChEBI8062.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/ChEBI8062.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/ChEBI8062.sdf

Formula	C₁₇H₁₆O₄
MW	284.31
InChIKey	SWUARLUWKZWEBQ-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	37
Number_Heavy_Atoms	21
Number_Rings	2
Number_Bonds	38
Rotat_Bonds	8
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	4
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	2.68
logP	2.8969
PSA	66.76
MR	80.772
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-108.52157
PM7_Total_Energy_ev	-3484.47135
PM7_Electronic_Energy_ev	-22350.61293
PM7_Dipole_Debye	2.15652
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.028
PM7_LUMO_Energy_ev	-0.859
PM7_COSMO_Area_square_ang	324.51
PM7_COSMO_Volue_cubic_ang	344.89
PM7_Electron_Affinity_ev	0.859
PM7_Ionization_Energy_ev	9.028
PM7_Energy_Gap_ev	8.169
PM7_Global_Hardness_ev	4.0845
PM7_Global_Softness_ev	0.24482800832415227
PM7_Chemical_Potential_ev	-4.9435
PM7_Electronigativity_ev	4.9435
PM7_Back_Donation_Energy_ev	-1.021125
PM7_Electrophilicity_ev	2.9915769678051167
OPENEYE_Name	2-phenylethyl (~{E})-3-(3,4-dihydroxyphenyl)prop-2-enoate
SMILES	c1ccc(cc1)CCOC(=O)C=Cc2ccc(c(c2)O)O
Canonical_SMILES	O=C(/C=C/c1ccc(c(c1)O)O)OCCc1ccccc1
InChI	1/C17H16O4/c18-15-8-6-14(12-16(15)19)7-9-17(20)21-11-10-13-4-2-1-3-5-13/h1-9,12,18-19H,10-11H2
InChI_3D	1S/C17H16O4/c18-15-8-6-14(12-16(15)19)7-9-17(20)21-11-10-13-4-2-1-3-5-13/h1-9,12,18-19H,10-11H2/b9-7+
AuxInfo	1/0/N:1,2,3,5,6,4,13,7,14,16,17,8,10,9,11,12,15,19,20,18,21/E:(2,3)(4,5)/rA:37nCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;d4;;s4d8;d5s6;s7;s8d11;s9;w13;s14;s10;s16;d15;s11;s12;s15s17;s1;s2;s3;s4;s5;s6;s7;s8;s13;s14;s16;s16;s17;s17;s19;s20;/rC:;-.8675,.4975,0;.8675,.4975,0;-2.5974,8.5117,0;-.8675,1.5027,0;.8675,1.5027,0;-2.6017,9.5117,0;-.8623,8.5143,0;-1.7321,8.0104,0;0,2.0104,0;-1.7319,10.0156,0;-.8578,9.5194,0;-1.7321,7.0104,0;-.866,6.5104,0;-.866,5.5104,0;0,3.0104,0;0,4.0104,0;-1.7321,5.0104,0;-1.7363,11.0155,0;.0075,10.0207,0;0,5.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-3.03,8.261,0;-1.3012,1.7514,0;1.3012,1.7514,0;-3.0355,9.7604,0;-.4296,8.2636,0;-2.1651,6.7604,0;-.433,6.7604,0;-.5,3.0104,0;.5,3.0104,0;-.5,4.0104,0;.5,4.0104,0;-2.1704,11.2636,0;.0068,10.5207,0;
Duplicates	ChEBI8062;ChEBI93478
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/ChEBI8062.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/ChEBI8062.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/ChEBI8062.sdf