CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI190890_s0 (104775)

Formula C₁₂H₁₆O₅

MW 240.26

InChIKey QEGYEIXJXIALOP-YAQRNVERNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 33

Number_Heavy_Atoms 17

Number_Rings 1

Number_Bonds 33

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 5

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -0.04

logP 1.169

PSA 86.99

MR 62.0846

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -204.37467

PM7_Total_Energy_ev -3166.64062

PM7_Electronic_Energy_ev -19616.41465

PM7_Dipole_Debye 2.64789

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.517

PM7_LUMO_Energy_ev 0.092

PM7_COSMO_Area_square_ang 262.32

PM7_COSMO_Volue_cubic_ang 291.43

PM7_Electron_Affinity_ev -0.092

PM7_Ionization_Energy_ev 8.517

PM7_Energy_Gap_ev 8.609

PM7_Global_Hardness_ev 4.3045

PM7_Global_Softness_ev 0.23231501916598907

PM7_Chemical_Potential_ev -4.2125

PM7_Electronigativity_ev 4.2125

PM7_Back_Donation_Energy_ev -1.076125

PM7_Electrophilicity_ev 2.0612331571611104

OPENEYE_Name (4~{R})-4-hydroxy-5-(4-hydroxy-3-methoxy-phenyl)pentanoic acid

SMILES c1cc(c(cc1CC(CCC(=O)O)O)OC)O

Canonical_SMILES COc1cc(ccc1O)C[C@@H](CCC(=O)O)O

InChI 1/C12H16O5/c1-17-11-7-8(2-4-10(11)14)6-9(13)3-5-12(15)16/h2,4,7,9,13-14H,3,5-6H2,1H3,(H,15,16)/f/h15H

InChI_3D 1S/C12H16O5/c1-17-11-7-8(2-4-10(11)14)6-9(13)3-5-12(15)16/h2,4,7,9,13-14H,3,5-6H2,1H3,(H,15,16)/t9-/m1/s1

AuxInfo 1/1/N:8,1,11,2,10,9,3,4,12,5,6,7,16,14,13,15,17/E:(15,16)/F:8,1,11,2,10,9,3,4,12,5,6,7,16,14,15,13,17/rA:33cCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;;;s4;s7;s10;s9s11;d7;s5;s7;s12;s6s8;s1;s2;s3;s8;s8;s8;s9;s9;s10;s10;s11;s11;s12;s14;s15;s16;/rC:;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;-.8675,1.5027,0;0,2.0104,0;5.194,-2.0088,0;.866,3.5104,0;1.7328,-.0038,0;4.3287,-1.5075,0;3.4634,-1.0063,0;2.5981,-.505,0;5.1925,-3.0088,0;-1.735,2.0001,0;6.0607,-1.51,0;3.0994,.3603,0;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3012,1.7514,0;1.116,3.0774,0;1.299,3.7604,0;.616,3.9434,0;1.9834,.4289,0;1.4822,-.4364,0;4.0781,-1.9402,0;4.5793,-1.0749,0;3.2128,-1.4389,0;3.714,-.5736,0;2.3475,-.9377,0;-2.1673,1.7489,0;6.4934,-1.7607,0;2.85,.7937,0;

Duplicates ChEBI190890_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190890_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190890_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190890_s0.sdf

Formula	C₁₂H₁₆O₅
MW	240.26
InChIKey	QEGYEIXJXIALOP-YAQRNVERNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	33
Number_Heavy_Atoms	17
Number_Rings	1
Number_Bonds	33
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	5
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-0.04
logP	1.169
PSA	86.99
MR	62.0846
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-204.37467
PM7_Total_Energy_ev	-3166.64062
PM7_Electronic_Energy_ev	-19616.41465
PM7_Dipole_Debye	2.64789
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.517
PM7_LUMO_Energy_ev	0.092
PM7_COSMO_Area_square_ang	262.32
PM7_COSMO_Volue_cubic_ang	291.43
PM7_Electron_Affinity_ev	-0.092
PM7_Ionization_Energy_ev	8.517
PM7_Energy_Gap_ev	8.609
PM7_Global_Hardness_ev	4.3045
PM7_Global_Softness_ev	0.23231501916598907
PM7_Chemical_Potential_ev	-4.2125
PM7_Electronigativity_ev	4.2125
PM7_Back_Donation_Energy_ev	-1.076125
PM7_Electrophilicity_ev	2.0612331571611104
OPENEYE_Name	(4~{R})-4-hydroxy-5-(4-hydroxy-3-methoxy-phenyl)pentanoic acid
SMILES	c1cc(c(cc1CC(CCC(=O)O)O)OC)O
Canonical_SMILES	COc1cc(ccc1O)C[C@@H](CCC(=O)O)O
InChI	1/C12H16O5/c1-17-11-7-8(2-4-10(11)14)6-9(13)3-5-12(15)16/h2,4,7,9,13-14H,3,5-6H2,1H3,(H,15,16)/f/h15H
InChI_3D	1S/C12H16O5/c1-17-11-7-8(2-4-10(11)14)6-9(13)3-5-12(15)16/h2,4,7,9,13-14H,3,5-6H2,1H3,(H,15,16)/t9-/m1/s1
AuxInfo	1/1/N:8,1,11,2,10,9,3,4,12,5,6,7,16,14,13,15,17/E:(15,16)/F:8,1,11,2,10,9,3,4,12,5,6,7,16,14,15,13,17/rA:33cCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;;;s4;s7;s10;s9s11;d7;s5;s7;s12;s6s8;s1;s2;s3;s8;s8;s8;s9;s9;s10;s10;s11;s11;s12;s14;s15;s16;/rC:;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;-.8675,1.5027,0;0,2.0104,0;5.194,-2.0088,0;.866,3.5104,0;1.7328,-.0038,0;4.3287,-1.5075,0;3.4634,-1.0063,0;2.5981,-.505,0;5.1925,-3.0088,0;-1.735,2.0001,0;6.0607,-1.51,0;3.0994,.3603,0;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3012,1.7514,0;1.116,3.0774,0;1.299,3.7604,0;.616,3.9434,0;1.9834,.4289,0;1.4822,-.4364,0;4.0781,-1.9402,0;4.5793,-1.0749,0;3.2128,-1.4389,0;3.714,-.5736,0;2.3475,-.9377,0;-2.1673,1.7489,0;6.4934,-1.7607,0;2.85,.7937,0;
Duplicates	ChEBI190890_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190890_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190890_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190890_s0.sdf