CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI187479_s0 (101903)

Formula C₁₁H₁₄O₆

MW 242.23

InChIKey IVSXTVWUEFBYEL-WYUMXYHSNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 31

Number_Heavy_Atoms 17

Number_Rings 1

Number_Bonds 31

Rotat_Bonds 10

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 6

HB_Donor 5

HB_Acceptor 6

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP -1.66

logP 0.5716

PSA 118.22

MR 59.6386

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -253.34673

PM7_Total_Energy_ev -3312.52889

PM7_Electronic_Energy_ev -19782.62582

PM7_Dipole_Debye 3.46859

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.579

PM7_LUMO_Energy_ev -0.252

PM7_COSMO_Area_square_ang 253.56

PM7_COSMO_Volue_cubic_ang 279.87

PM7_Electron_Affinity_ev 0.252

PM7_Ionization_Energy_ev 8.579

PM7_Energy_Gap_ev 8.327

PM7_Global_Hardness_ev 4.1635

PM7_Global_Softness_ev 0.24018253872943437

PM7_Chemical_Potential_ev -4.4155

PM7_Electronigativity_ev 4.4155

PM7_Back_Donation_Energy_ev -1.040875

PM7_Electrophilicity_ev 2.341376275969737

OPENEYE_Name (4~{R})-4-hydroxy-5-(2,4,5-trihydroxyphenyl)pentanoic acid

SMILES c1c(c(cc(c1O)O)O)CC(CCC(=O)O)O

Canonical_SMILES O[C@@H](Cc1cc(O)c(cc1O)O)CCC(=O)O

InChI 1/C11H14O6/c12-7(1-2-11(16)17)3-6-4-9(14)10(15)5-8(6)13/h4-5,7,12-15H,1-3H2,(H,16,17)/f/h16H

InChI_3D 1S/C11H14O6/c12-7(1-2-11(16)17)3-6-4-9(14)10(15)5-8(6)13/h4-5,7,12-15H,1-3H2,(H,16,17)/t7-/m1/s1

AuxInfo 1/1/N:10,9,8,1,2,3,11,5,4,6,7,17,14,13,15,12,16/E:(16,17)/F:10,9,8,1,2,3,11,5,4,6,7,17,14,13,15,16,12/rA:31cCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHH/rB:;d1;s1;d2s3;s2d4;;s3;s7;s9;s8s10;d7;s4;s5;s6;s7;s11;s1;s2;s8;s8;s9;s9;s10;s10;s11;s13;s14;s15;s16;s17;/rC:-.8675,.4975,0;.8675,1.5027,0;;-.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;0,-5,0;0,-1,0;0,-4,0;0,-3,0;0,-2,0;-.866,-5.5,0;-1.735,2.0001,0;1.7328,-.0038,0;0,3.0104,0;.866,-5.5,0;1,-2,0;-1.3001,.2469,0;1.3012,1.7514,0;.5,-1,0;-.5,-1,0;-.5,-4,0;.5,-4,0;-.5,-3,0;.5,-3,0;-.5,-2,0;-2.1673,1.7489,0;2.1662,.2456,0;-.433,3.2604,0;.866,-6,0;1.25,-1.567,0;

Duplicates ChEBI187479_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187479_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187479_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187479_s0.sdf

Formula	C₁₁H₁₄O₆
MW	242.23
InChIKey	IVSXTVWUEFBYEL-WYUMXYHSNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	31
Number_Heavy_Atoms	17
Number_Rings	1
Number_Bonds	31
Rotat_Bonds	10
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	6
HB_Donor	5
HB_Acceptor	6
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	-1.66
logP	0.5716
PSA	118.22
MR	59.6386
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-253.34673
PM7_Total_Energy_ev	-3312.52889
PM7_Electronic_Energy_ev	-19782.62582
PM7_Dipole_Debye	3.46859
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.579
PM7_LUMO_Energy_ev	-0.252
PM7_COSMO_Area_square_ang	253.56
PM7_COSMO_Volue_cubic_ang	279.87
PM7_Electron_Affinity_ev	0.252
PM7_Ionization_Energy_ev	8.579
PM7_Energy_Gap_ev	8.327
PM7_Global_Hardness_ev	4.1635
PM7_Global_Softness_ev	0.24018253872943437
PM7_Chemical_Potential_ev	-4.4155
PM7_Electronigativity_ev	4.4155
PM7_Back_Donation_Energy_ev	-1.040875
PM7_Electrophilicity_ev	2.341376275969737
OPENEYE_Name	(4~{R})-4-hydroxy-5-(2,4,5-trihydroxyphenyl)pentanoic acid
SMILES	c1c(c(cc(c1O)O)O)CC(CCC(=O)O)O
Canonical_SMILES	O[C@@H](Cc1cc(O)c(cc1O)O)CCC(=O)O
InChI	1/C11H14O6/c12-7(1-2-11(16)17)3-6-4-9(14)10(15)5-8(6)13/h4-5,7,12-15H,1-3H2,(H,16,17)/f/h16H
InChI_3D	1S/C11H14O6/c12-7(1-2-11(16)17)3-6-4-9(14)10(15)5-8(6)13/h4-5,7,12-15H,1-3H2,(H,16,17)/t7-/m1/s1
AuxInfo	1/1/N:10,9,8,1,2,3,11,5,4,6,7,17,14,13,15,12,16/E:(16,17)/F:10,9,8,1,2,3,11,5,4,6,7,17,14,13,15,16,12/rA:31cCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHH/rB:;d1;s1;d2s3;s2d4;;s3;s7;s9;s8s10;d7;s4;s5;s6;s7;s11;s1;s2;s8;s8;s9;s9;s10;s10;s11;s13;s14;s15;s16;s17;/rC:-.8675,.4975,0;.8675,1.5027,0;;-.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;0,-5,0;0,-1,0;0,-4,0;0,-3,0;0,-2,0;-.866,-5.5,0;-1.735,2.0001,0;1.7328,-.0038,0;0,3.0104,0;.866,-5.5,0;1,-2,0;-1.3001,.2469,0;1.3012,1.7514,0;.5,-1,0;-.5,-1,0;-.5,-4,0;.5,-4,0;-.5,-3,0;.5,-3,0;-.5,-2,0;-2.1673,1.7489,0;2.1662,.2456,0;-.433,3.2604,0;.866,-6,0;1.25,-1.567,0;
Duplicates	ChEBI187479_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187479_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187479_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187479_s0.sdf