CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI181701_s0 (97150)

Formula C₁₁H₁₆O₅

MW 228.24

InChIKey OLSZGECXFBCCRZ-NDKGDYFDNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 32

Number_Heavy_Atoms 16

Number_Rings 1

Number_Bonds 32

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 5

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -0.06

logP 0.864

PSA 83.83

MR 56.6976

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -225.47402

PM7_Total_Energy_ev -3044.42654

PM7_Electronic_Energy_ev -19367.27384

PM7_Dipole_Debye 8.36157

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.471

PM7_LUMO_Energy_ev -0.33

PM7_COSMO_Area_square_ang 242.59

PM7_COSMO_Volue_cubic_ang 275.53

PM7_Electron_Affinity_ev 0.33

PM7_Ionization_Energy_ev 10.471

PM7_Energy_Gap_ev 10.141

PM7_Global_Hardness_ev 5.0705

PM7_Global_Softness_ev 0.1972192091509713

PM7_Chemical_Potential_ev -5.4005

PM7_Electronigativity_ev 5.4005

PM7_Back_Donation_Energy_ev -1.267625

PM7_Electrophilicity_ev 2.8759885859382703

OPENEYE_Name (2~{S})-3-[(2~{R})-2,4-dimethyl-6-oxo-3~{H}-pyran-2-yl]-2-hydroxy-2-methyl-propanoic acid

SMILES C1=C(CC(OC1=O)(C)CC(C(=O)O)(C)O)C

Canonical_SMILES CC1=CC(=O)O[C@@](C1)(C)C[C@@](C(=O)O)(O)C

InChI 1/C11H16O5/c1-7-4-8(12)16-10(2,5-7)6-11(3,15)9(13)14/h4,15H,5-6H2,1-3H3,(H,13,14)/f/h13H

InChI_3D 1S/C11H16O5/c1-7-4-8(12)16-10(2,5-7)6-11(3,15)9(13)14/h4,15H,5-6H2,1-3H3,(H,13,14)/t10-,11+/m1/s1

AuxInfo 1/1/N:7,8,9,1,5,10,2,3,4,6,11,12,13,15,16,14/E:(13,14)/F:7,8,9,1,5,10,2,3,4,6,11,12,15,13,16,14/rA:32cCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;s5;s2;s6;;s6;s4s9s10;d3;d4;s3s6;s4;s11;s1;s5;s5;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s15;s16;/rC:-.8675,.4975,0;;-.8675,1.5027,0;3.7504,2.0043,0;.8675,.4975,0;.8675,1.5027,0;0,-1,0;1.4725,3.1448,0;4.5592,.8443,0;2.5903,1.1954,0;3.5748,1.0198,0;-1.735,2.0001,0;4.6907,2.3445,0;0,2.0104,0;2.9856,2.6486,0;3.3992,.0354,0;-1.3001,.2469,0;1.36,.5838,0;1.0376,.0273,0;.5,-1,0;0,-1.5,0;-.5,-1,0;1.9417,2.9719,0;1.0033,3.3177,0;1.6454,3.614,0;4.647,1.3365,0;4.4714,.352,0;5.0515,.7565,0;2.6781,1.6877,0;2.5025,.7032,0;3.0734,3.1408,0;3.7816,-.2868,0;

Duplicates ChEBI181701_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181500-0000181749/ChEBI181701_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181500-0000181749/ChEBI181701_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181500-0000181749/ChEBI181701_s0.sdf

Formula	C₁₁H₁₆O₅
MW	228.24
InChIKey	OLSZGECXFBCCRZ-NDKGDYFDNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	32
Number_Heavy_Atoms	16
Number_Rings	1
Number_Bonds	32
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	5
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-0.06
logP	0.864
PSA	83.83
MR	56.6976
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-225.47402
PM7_Total_Energy_ev	-3044.42654
PM7_Electronic_Energy_ev	-19367.27384
PM7_Dipole_Debye	8.36157
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.471
PM7_LUMO_Energy_ev	-0.33
PM7_COSMO_Area_square_ang	242.59
PM7_COSMO_Volue_cubic_ang	275.53
PM7_Electron_Affinity_ev	0.33
PM7_Ionization_Energy_ev	10.471
PM7_Energy_Gap_ev	10.141
PM7_Global_Hardness_ev	5.0705
PM7_Global_Softness_ev	0.1972192091509713
PM7_Chemical_Potential_ev	-5.4005
PM7_Electronigativity_ev	5.4005
PM7_Back_Donation_Energy_ev	-1.267625
PM7_Electrophilicity_ev	2.8759885859382703
OPENEYE_Name	(2~{S})-3-[(2~{R})-2,4-dimethyl-6-oxo-3~{H}-pyran-2-yl]-2-hydroxy-2-methyl-propanoic acid
SMILES	C1=C(CC(OC1=O)(C)CC(C(=O)O)(C)O)C
Canonical_SMILES	CC1=CC(=O)O[C@@](C1)(C)C[C@@](C(=O)O)(O)C
InChI	1/C11H16O5/c1-7-4-8(12)16-10(2,5-7)6-11(3,15)9(13)14/h4,15H,5-6H2,1-3H3,(H,13,14)/f/h13H
InChI_3D	1S/C11H16O5/c1-7-4-8(12)16-10(2,5-7)6-11(3,15)9(13)14/h4,15H,5-6H2,1-3H3,(H,13,14)/t10-,11+/m1/s1
AuxInfo	1/1/N:7,8,9,1,5,10,2,3,4,6,11,12,13,15,16,14/E:(13,14)/F:7,8,9,1,5,10,2,3,4,6,11,12,15,13,16,14/rA:32cCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;s5;s2;s6;;s6;s4s9s10;d3;d4;s3s6;s4;s11;s1;s5;s5;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s15;s16;/rC:-.8675,.4975,0;;-.8675,1.5027,0;3.7504,2.0043,0;.8675,.4975,0;.8675,1.5027,0;0,-1,0;1.4725,3.1448,0;4.5592,.8443,0;2.5903,1.1954,0;3.5748,1.0198,0;-1.735,2.0001,0;4.6907,2.3445,0;0,2.0104,0;2.9856,2.6486,0;3.3992,.0354,0;-1.3001,.2469,0;1.36,.5838,0;1.0376,.0273,0;.5,-1,0;0,-1.5,0;-.5,-1,0;1.9417,2.9719,0;1.0033,3.3177,0;1.6454,3.614,0;4.647,1.3365,0;4.4714,.352,0;5.0515,.7565,0;2.6781,1.6877,0;2.5025,.7032,0;3.0734,3.1408,0;3.7816,-.2868,0;
Duplicates	ChEBI181701_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181500-0000181749/ChEBI181701_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181500-0000181749/ChEBI181701_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181500-0000181749/ChEBI181701_s0.sdf