CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI16159 (5430)

Formula C₁₇H₁₆O₇

MW 332.31

InChIKey YJRLSCDUYLRBIZ-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 40

Number_Heavy_Atoms 24

Number_Rings 2

Number_Bonds 41

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 7

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 0.97

logP 2.138

PSA 113.29

MR 85.123

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -248.83722

PM7_Total_Energy_ev -4370.72734

PM7_Electronic_Energy_ev -32629.60797

PM7_Dipole_Debye 7.16816

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.289

PM7_LUMO_Energy_ev -0.834

PM7_COSMO_Area_square_ang 315.35

PM7_COSMO_Volue_cubic_ang 373.5

PM7_Electron_Affinity_ev 0.834

PM7_Ionization_Energy_ev 9.289

PM7_Energy_Gap_ev 8.455

PM7_Global_Hardness_ev 4.2275

PM7_Global_Softness_ev 0.23654642223536368

PM7_Chemical_Potential_ev -5.0615

PM7_Electronigativity_ev 5.0615

PM7_Back_Donation_Energy_ev -1.056875

PM7_Electrophilicity_ev 3.03001564163217

OPENEYE_Name methyl 2-(2,6-dihydroxy-4-methyl-benzoyl)-5-hydroxy-3-methoxy-benzoate

SMILES c1c(c(c(cc1O)OC)C(=O)c2c(cc(cc2O)C)O)C(=O)OC

Canonical_SMILES COc1cc(O)cc(c1C(=O)c1c(O)cc(cc1O)C)C(=O)OC

InChI 1/C17H16O7/c1-8-4-11(19)15(12(20)5-8)16(21)14-10(17(22)24-3)6-9(18)7-13(14)23-2/h4-7,18-20H,1-3H3

InChI_3D 1S/C17H16O7/c1-8-4-11(19)15(12(20)5-8)16(21)14-10(17(22)24-3)6-9(18)7-13(14)23-2/h4-7,18-20H,1-3H3

AuxInfo 1/0/N:15,16,17,2,3,1,4,8,9,5,10,11,12,6,7,13,14,20,21,22,18,19,23,24/E:(4,5)(11,12)(19,20)/rA:40nCCCCCCCCCCCCCCCCCOOOOOOOHHHHHHHHHHHHHHHH/rB:;;;d1;s5;;d2s3;s1d4;s2d7;d3s7;s4d6;s6s7;s5;s8;;;d13;d14;s9;s10;s11;s12s16;s14s17;s1;s2;s3;s4;s15;s15;s15;s16;s16;s16;s17;s17;s17;s20;s21;s22;/rC:;-3.2673,5.6207,0;-1.5322,5.6309,0;.8675,1.5027,0;-.8675,.4975,0;-.8675,1.5027,0;-2.3908,4.1232,0;-2.4056,6.1283,0;.8675,.4975,0;-3.2643,4.6207,0;-1.5203,4.6258,0;0,2.0104,0;-2.3856,2.3732,0;-1.7328,-.0038,0;-2.413,7.1283,0;.866,3.5104,0;-3.4648,-.0063,0;-3.2502,1.8707,0;-1.7313,-1.0038,0;1.7328,-.0038,0;-4.1281,4.1168,0;-.6513,4.1309,0;0,3.0104,0;-2.5995,.495,0;0,-.5,0;-3.7017,5.8681,0;-1.1014,5.8847,0;1.3012,1.7514,0;-1.913,7.132,0;-2.913,7.1246,0;-2.4167,7.6283,0;1.116,3.0774,0;1.299,3.7604,0;.616,3.9434,0;-3.7155,.4264,0;-3.2142,-.4389,0;-3.8975,-.2569,0;2.1662,.2456,0;-4.1258,3.6168,0;-.6484,3.6309,0;

Duplicates ChEBI16159

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/ChEBI16159.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/ChEBI16159.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/ChEBI16159.sdf

Formula	C₁₇H₁₆O₇
MW	332.31
InChIKey	YJRLSCDUYLRBIZ-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	40
Number_Heavy_Atoms	24
Number_Rings	2
Number_Bonds	41
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	7
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	0.97
logP	2.138
PSA	113.29
MR	85.123
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-248.83722
PM7_Total_Energy_ev	-4370.72734
PM7_Electronic_Energy_ev	-32629.60797
PM7_Dipole_Debye	7.16816
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.289
PM7_LUMO_Energy_ev	-0.834
PM7_COSMO_Area_square_ang	315.35
PM7_COSMO_Volue_cubic_ang	373.5
PM7_Electron_Affinity_ev	0.834
PM7_Ionization_Energy_ev	9.289
PM7_Energy_Gap_ev	8.455
PM7_Global_Hardness_ev	4.2275
PM7_Global_Softness_ev	0.23654642223536368
PM7_Chemical_Potential_ev	-5.0615
PM7_Electronigativity_ev	5.0615
PM7_Back_Donation_Energy_ev	-1.056875
PM7_Electrophilicity_ev	3.03001564163217
OPENEYE_Name	methyl 2-(2,6-dihydroxy-4-methyl-benzoyl)-5-hydroxy-3-methoxy-benzoate
SMILES	c1c(c(c(cc1O)OC)C(=O)c2c(cc(cc2O)C)O)C(=O)OC
Canonical_SMILES	COc1cc(O)cc(c1C(=O)c1c(O)cc(cc1O)C)C(=O)OC
InChI	1/C17H16O7/c1-8-4-11(19)15(12(20)5-8)16(21)14-10(17(22)24-3)6-9(18)7-13(14)23-2/h4-7,18-20H,1-3H3
InChI_3D	1S/C17H16O7/c1-8-4-11(19)15(12(20)5-8)16(21)14-10(17(22)24-3)6-9(18)7-13(14)23-2/h4-7,18-20H,1-3H3
AuxInfo	1/0/N:15,16,17,2,3,1,4,8,9,5,10,11,12,6,7,13,14,20,21,22,18,19,23,24/E:(4,5)(11,12)(19,20)/rA:40nCCCCCCCCCCCCCCCCCOOOOOOOHHHHHHHHHHHHHHHH/rB:;;;d1;s5;;d2s3;s1d4;s2d7;d3s7;s4d6;s6s7;s5;s8;;;d13;d14;s9;s10;s11;s12s16;s14s17;s1;s2;s3;s4;s15;s15;s15;s16;s16;s16;s17;s17;s17;s20;s21;s22;/rC:;-3.2673,5.6207,0;-1.5322,5.6309,0;.8675,1.5027,0;-.8675,.4975,0;-.8675,1.5027,0;-2.3908,4.1232,0;-2.4056,6.1283,0;.8675,.4975,0;-3.2643,4.6207,0;-1.5203,4.6258,0;0,2.0104,0;-2.3856,2.3732,0;-1.7328,-.0038,0;-2.413,7.1283,0;.866,3.5104,0;-3.4648,-.0063,0;-3.2502,1.8707,0;-1.7313,-1.0038,0;1.7328,-.0038,0;-4.1281,4.1168,0;-.6513,4.1309,0;0,3.0104,0;-2.5995,.495,0;0,-.5,0;-3.7017,5.8681,0;-1.1014,5.8847,0;1.3012,1.7514,0;-1.913,7.132,0;-2.913,7.1246,0;-2.4167,7.6283,0;1.116,3.0774,0;1.299,3.7604,0;.616,3.9434,0;-3.7155,.4264,0;-3.2142,-.4389,0;-3.8975,-.2569,0;2.1662,.2456,0;-4.1258,3.6168,0;-.6484,3.6309,0;
Duplicates	ChEBI16159
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/ChEBI16159.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/ChEBI16159.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/ChEBI16159.sdf