CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI2871 (873)

Formula C₁₆H₁₆O₅

MW 288.3

InChIKey UPXIBKPHJYQSGP-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 2

Chiral_Centers 0

ONatoms 5

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 1.09

logP 2.6275

PSA 86.99

MR 78.4915

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -176.93529

PM7_Total_Energy_ev -3657.71275

PM7_Electronic_Energy_ev -23926.78835

PM7_Dipole_Debye 5.90652

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.114

PM7_LUMO_Energy_ev -0.508

PM7_COSMO_Area_square_ang 311.65

PM7_COSMO_Volue_cubic_ang 334.69

PM7_Electron_Affinity_ev 0.508

PM7_Ionization_Energy_ev 9.114

PM7_Energy_Gap_ev 8.606

PM7_Global_Hardness_ev 4.303

PM7_Global_Softness_ev 0.23239600278875203

PM7_Chemical_Potential_ev -4.811

PM7_Electronigativity_ev 4.811

PM7_Back_Donation_Energy_ev -1.07575

PM7_Electrophilicity_ev 2.689486521031838

OPENEYE_Name 1-(2,6-dihydroxy-4-methoxy-phenyl)-3-(4-hydroxyphenyl)propan-1-one

SMILES c1cc(ccc1CCC(=O)c2c(cc(cc2O)OC)O)O

Canonical_SMILES COc1cc(O)c(c(c1)O)C(=O)CCc1ccc(cc1)O

InChI 1/C16H16O5/c1-21-12-8-14(19)16(15(20)9-12)13(18)7-4-10-2-5-11(17)6-3-10/h2-3,5-6,8-9,17,19-20H,4,7H2,1H3

InChI_3D 1S/C16H16O5/c1-21-12-8-14(19)16(15(20)9-12)13(18)7-4-10-2-5-11(17)6-3-10/h2-3,5-6,8-9,17,19-20H,4,7H2,1H3

AuxInfo 1/0/N:14,1,2,15,3,4,16,5,6,8,9,10,13,11,12,7,18,17,19,20,21/E:(2,3)(5,6)(8,9)(14,15)(19,20)/rA:37nCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHH/rB:;d1;s2;;;;s1d2;s3d4;d5s6;s5d7;d6s7;s7;;s8;s13s15;d13;s9;s11;s12;s10s14;s1;s2;s3;s4;s5;s6;s14;s14;s14;s15;s15;s16;s16;s18;s19;s20;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-1.7291,-5.0053,0;-2.601,-3.5051,0;-.866,-3.5,0;;0,2.0104,0;-2.5981,-4.5103,0;-.8631,-4.5052,0;-1.735,-2.9949,0;0,-3,0;-3.4575,-6.0141,0;0,-1,0;0,-2,0;.866,-3.5,0;0,3.0104,0;.0037,-5.0039,0;-1.738,-1.9949,0;-3.4619,-5.0141,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.7276,-5.5053,0;-3.0355,-3.2577,0;-2.9575,-6.0119,0;-3.9575,-6.0163,0;-3.4553,-6.5141,0;.5,-1,0;-.5,-1,0;-.5,-2,0;.5,-2,0;-.433,3.2604,0;.4364,-4.7532,0;-2.1717,-1.7461,0;

Duplicates ChEBI2871

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/ChEBI2871.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/ChEBI2871.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/ChEBI2871.sdf

Formula	C₁₆H₁₆O₅
MW	288.3
InChIKey	UPXIBKPHJYQSGP-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	2
Chiral_Centers	0
ONatoms	5
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	1.09
logP	2.6275
PSA	86.99
MR	78.4915
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-176.93529
PM7_Total_Energy_ev	-3657.71275
PM7_Electronic_Energy_ev	-23926.78835
PM7_Dipole_Debye	5.90652
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.114
PM7_LUMO_Energy_ev	-0.508
PM7_COSMO_Area_square_ang	311.65
PM7_COSMO_Volue_cubic_ang	334.69
PM7_Electron_Affinity_ev	0.508
PM7_Ionization_Energy_ev	9.114
PM7_Energy_Gap_ev	8.606
PM7_Global_Hardness_ev	4.303
PM7_Global_Softness_ev	0.23239600278875203
PM7_Chemical_Potential_ev	-4.811
PM7_Electronigativity_ev	4.811
PM7_Back_Donation_Energy_ev	-1.07575
PM7_Electrophilicity_ev	2.689486521031838
OPENEYE_Name	1-(2,6-dihydroxy-4-methoxy-phenyl)-3-(4-hydroxyphenyl)propan-1-one
SMILES	c1cc(ccc1CCC(=O)c2c(cc(cc2O)OC)O)O
Canonical_SMILES	COc1cc(O)c(c(c1)O)C(=O)CCc1ccc(cc1)O
InChI	1/C16H16O5/c1-21-12-8-14(19)16(15(20)9-12)13(18)7-4-10-2-5-11(17)6-3-10/h2-3,5-6,8-9,17,19-20H,4,7H2,1H3
InChI_3D	1S/C16H16O5/c1-21-12-8-14(19)16(15(20)9-12)13(18)7-4-10-2-5-11(17)6-3-10/h2-3,5-6,8-9,17,19-20H,4,7H2,1H3
AuxInfo	1/0/N:14,1,2,15,3,4,16,5,6,8,9,10,13,11,12,7,18,17,19,20,21/E:(2,3)(5,6)(8,9)(14,15)(19,20)/rA:37nCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHH/rB:;d1;s2;;;;s1d2;s3d4;d5s6;s5d7;d6s7;s7;;s8;s13s15;d13;s9;s11;s12;s10s14;s1;s2;s3;s4;s5;s6;s14;s14;s14;s15;s15;s16;s16;s18;s19;s20;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-1.7291,-5.0053,0;-2.601,-3.5051,0;-.866,-3.5,0;;0,2.0104,0;-2.5981,-4.5103,0;-.8631,-4.5052,0;-1.735,-2.9949,0;0,-3,0;-3.4575,-6.0141,0;0,-1,0;0,-2,0;.866,-3.5,0;0,3.0104,0;.0037,-5.0039,0;-1.738,-1.9949,0;-3.4619,-5.0141,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.7276,-5.5053,0;-3.0355,-3.2577,0;-2.9575,-6.0119,0;-3.9575,-6.0163,0;-3.4553,-6.5141,0;.5,-1,0;-.5,-1,0;-.5,-2,0;.5,-2,0;-.433,3.2604,0;.4364,-4.7532,0;-2.1717,-1.7461,0;
Duplicates	ChEBI2871
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/ChEBI2871.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/ChEBI2871.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/ChEBI2871.sdf