CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI186755_s0 (101250)

Formula C₁₆H₂₄O₅

MW 296.36

InChIKey SAEVUBOEVWFRFU-HCKMINDGNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 45

Number_Heavy_Atoms 21

Number_Rings 1

Number_Bonds 45

Rotat_Bonds 10

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 5

HB_Donor 4

HB_Acceptor 5

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 0.77

logP 2.5714

PSA 97.99

MR 82.1656

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -254.00353

PM7_Total_Energy_ev -3767.54048

PM7_Electronic_Energy_ev -27560.53385

PM7_Dipole_Debye 5.03854

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.31

PM7_LUMO_Energy_ev 0.267

PM7_COSMO_Area_square_ang 323.73

PM7_COSMO_Volue_cubic_ang 368.3

PM7_Electron_Affinity_ev -0.267

PM7_Ionization_Energy_ev 8.31

PM7_Energy_Gap_ev 8.577

PM7_Global_Hardness_ev 4.2885

PM7_Global_Softness_ev 0.23318176518596245

PM7_Chemical_Potential_ev -4.0215

PM7_Electronigativity_ev 4.0215

PM7_Back_Donation_Energy_ev -1.072125

PM7_Electrophilicity_ev 1.885561647429171

OPENEYE_Name (4~{S})-6-(2,5-dihydroxy-3,4,6-trimethyl-phenyl)-4-hydroxy-4-methyl-hexanoic acid

SMILES c1(c(c(c(c(c1O)C)CCC(C)(CCC(=O)O)O)O)C)C

Canonical_SMILES OC(=O)CC[C@](CCc1c(O)c(C)c(c(c1C)O)C)(O)C

InChI 1/C16H24O5/c1-9-10(2)15(20)12(11(3)14(9)19)5-7-16(4,21)8-6-13(17)18/h19-21H,5-8H2,1-4H3,(H,17,18)/f/h17H

InChI_3D 1S/C16H24O5/c1-9-10(2)15(20)12(11(3)14(9)19)5-7-16(4,21)8-6-13(17)18/h19-21H,5-8H2,1-4H3,(H,17,18)/t16-/m0/s1

AuxInfo 1/1/N:8,9,10,11,12,13,14,15,1,2,3,4,7,5,6,16,17,20,18,19,21/E:(17,18)/F:8,9,10,11,12,13,14,15,1,2,3,4,7,5,6,16,20,17,18,19,21/rA:45cCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s3;s1d3;s2d4;;s1;s2;s3;;s4;s7;s12;s13;s11s14s15;d7;s5;s6;s7;s16;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s18;s19;s20;s21;/rC:-.8675,.4975,0;-.8675,1.5027,0;.8675,.4975,0;.8675,1.5027,0;;0,2.0104,0;6.0725,4.4874,0;-1.7328,-.0038,0;-2.3856,2.3732,0;1.7328,-.0038,0;2.9725,3.8625,0;1.735,2.0001,0;5.205,3.9899,0;2.6025,2.4976,0;4.3375,3.4925,0;3.47,2.995,0;6.0754,5.4874,0;0,-1,0;0,3.0104,0;6.937,3.9848,0;3.9674,2.1275,0;-1.4822,-.4364,0;-2.1654,-.2544,0;-1.9834,.4289,0;-2.6343,1.9395,0;-2.1369,2.807,0;-2.8194,2.6219,0;1.9834,.4289,0;1.4822,-.4364,0;2.1654,-.2544,0;3.4063,4.1112,0;2.5388,3.6138,0;2.7238,4.2963,0;1.9837,1.5664,0;1.4863,2.4339,0;4.9563,4.4237,0;5.4537,3.5562,0;2.8512,2.0638,0;2.3538,2.9313,0;4.0888,3.9262,0;4.5862,3.0587,0;.433,-1.25,0;-.433,3.2604,0;7.3708,4.2335,0;3.7162,1.6953,0;

Duplicates ChEBI186755_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186755_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186755_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186755_s0.sdf

Formula	C₁₆H₂₄O₅
MW	296.36
InChIKey	SAEVUBOEVWFRFU-HCKMINDGNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	45
Number_Heavy_Atoms	21
Number_Rings	1
Number_Bonds	45
Rotat_Bonds	10
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	5
HB_Donor	4
HB_Acceptor	5
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	0.77
logP	2.5714
PSA	97.99
MR	82.1656
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-254.00353
PM7_Total_Energy_ev	-3767.54048
PM7_Electronic_Energy_ev	-27560.53385
PM7_Dipole_Debye	5.03854
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.31
PM7_LUMO_Energy_ev	0.267
PM7_COSMO_Area_square_ang	323.73
PM7_COSMO_Volue_cubic_ang	368.3
PM7_Electron_Affinity_ev	-0.267
PM7_Ionization_Energy_ev	8.31
PM7_Energy_Gap_ev	8.577
PM7_Global_Hardness_ev	4.2885
PM7_Global_Softness_ev	0.23318176518596245
PM7_Chemical_Potential_ev	-4.0215
PM7_Electronigativity_ev	4.0215
PM7_Back_Donation_Energy_ev	-1.072125
PM7_Electrophilicity_ev	1.885561647429171
OPENEYE_Name	(4~{S})-6-(2,5-dihydroxy-3,4,6-trimethyl-phenyl)-4-hydroxy-4-methyl-hexanoic acid
SMILES	c1(c(c(c(c(c1O)C)CCC(C)(CCC(=O)O)O)O)C)C
Canonical_SMILES	OC(=O)CC[C@](CCc1c(O)c(C)c(c(c1C)O)C)(O)C
InChI	1/C16H24O5/c1-9-10(2)15(20)12(11(3)14(9)19)5-7-16(4,21)8-6-13(17)18/h19-21H,5-8H2,1-4H3,(H,17,18)/f/h17H
InChI_3D	1S/C16H24O5/c1-9-10(2)15(20)12(11(3)14(9)19)5-7-16(4,21)8-6-13(17)18/h19-21H,5-8H2,1-4H3,(H,17,18)/t16-/m0/s1
AuxInfo	1/1/N:8,9,10,11,12,13,14,15,1,2,3,4,7,5,6,16,17,20,18,19,21/E:(17,18)/F:8,9,10,11,12,13,14,15,1,2,3,4,7,5,6,16,20,17,18,19,21/rA:45cCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s3;s1d3;s2d4;;s1;s2;s3;;s4;s7;s12;s13;s11s14s15;d7;s5;s6;s7;s16;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s18;s19;s20;s21;/rC:-.8675,.4975,0;-.8675,1.5027,0;.8675,.4975,0;.8675,1.5027,0;;0,2.0104,0;6.0725,4.4874,0;-1.7328,-.0038,0;-2.3856,2.3732,0;1.7328,-.0038,0;2.9725,3.8625,0;1.735,2.0001,0;5.205,3.9899,0;2.6025,2.4976,0;4.3375,3.4925,0;3.47,2.995,0;6.0754,5.4874,0;0,-1,0;0,3.0104,0;6.937,3.9848,0;3.9674,2.1275,0;-1.4822,-.4364,0;-2.1654,-.2544,0;-1.9834,.4289,0;-2.6343,1.9395,0;-2.1369,2.807,0;-2.8194,2.6219,0;1.9834,.4289,0;1.4822,-.4364,0;2.1654,-.2544,0;3.4063,4.1112,0;2.5388,3.6138,0;2.7238,4.2963,0;1.9837,1.5664,0;1.4863,2.4339,0;4.9563,4.4237,0;5.4537,3.5562,0;2.8512,2.0638,0;2.3538,2.9313,0;4.0888,3.9262,0;4.5862,3.0587,0;.433,-1.25,0;-.433,3.2604,0;7.3708,4.2335,0;3.7162,1.6953,0;
Duplicates	ChEBI186755_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186755_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186755_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186755_s0.sdf