CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL109258 (9938)

Formula C₁₁H₁₃NO₆

MW 255.23

InChIKey KHHASRFLQOPIJF-WYUMXYHSNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 31

Number_Heavy_Atoms 18

Number_Rings 1

Number_Bonds 31

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 7

HB_Donor 2

HB_Acceptor 5

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP -1.29

logP 0.5256

PSA 108.05

MR 61.4718

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -205.4157

PM7_Total_Energy_ev -3483.66415

PM7_Electronic_Energy_ev -21665.84165

PM7_Dipole_Debye 5.67739

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.792

PM7_LUMO_Energy_ev -1.495

PM7_COSMO_Area_square_ang 258.84

PM7_COSMO_Volue_cubic_ang 286.46

PM7_Electron_Affinity_ev 1.495

PM7_Ionization_Energy_ev 9.792

PM7_Energy_Gap_ev 8.297

PM7_Global_Hardness_ev 4.1485

PM7_Global_Softness_ev 0.2410509822827528

PM7_Chemical_Potential_ev -5.6435

PM7_Electronigativity_ev 5.6435

PM7_Back_Donation_Energy_ev -1.037125

PM7_Electrophilicity_ev 3.8386274858382547

OPENEYE_Name 6-(diethylcarbamoyl)-3-hydroxy-4-oxo-pyran-2-carboxylic acid

SMILES c1c(oc(c(c1=O)O)C(=O)O)C(=O)N(CC)CC

Canonical_SMILES CCN(C(=O)c1cc(=O)c(c(o1)C(=O)O)O)CC

InChI 1/C11H13NO6/c1-3-12(4-2)10(15)7-5-6(13)8(14)9(18-7)11(16)17/h5,14H,3-4H2,1-2H3,(H,16,17)/f/h16H

InChI_3D 1S/C11H13NO6/c1-3-12(4-2)10(15)7-5-6(13)8(14)9(18-7)11(16)17/h5,14H,3-4H2,1-2H3,(H,16,17)

AuxInfo 1/1/N:8,9,10,11,1,5,3,2,4,6,7,12,13,17,14,15,18,16/E:(1,2)(3,4)(16,17)/F:8,9,10,11,1,5,3,2,4,6,7,12,13,17,14,18,15,16/E:(1,2)(3,4)/rA:31nCCCCCCCCCCCNOOOOOOHHHHHHHHHHHHH/rB:;d1;d2;s1s2;s3;s4;;;s8;s9;s6s10s11;d5;d6;d7;s3s4;s2;s7;s1;s8;s8;s8;s9;s9;s9;s10;s10;s11;s11;s17;s18;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;-1.735,2.0001,0;1.735,2.0001,0;-2.5936,-.5024,0;-2.9696,2.8625,0;-2.5966,.4976,0;-3.467,1.995,0;-2.5995,1.4976,0;0,-1,0;-1.7379,3.0001,0;2.5995,1.4976,0;0,2.0104,0;1.7328,-.0038,0;1.7379,3.0001,0;-1.3001,.2469,0;-3.0936,-.5039,0;-2.0936,-.5009,0;-2.5922,-1.0024,0;-3.4033,3.1113,0;-2.5358,2.6138,0;-2.7209,3.2963,0;-2.0966,.4991,0;-3.0966,.4961,0;-3.9008,2.2438,0;-3.7158,1.5613,0;2.1662,.2456,0;2.1717,3.2489,0;

Duplicates CHEMBL109258

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109258.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109258.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109258.sdf

Formula	C₁₁H₁₃NO₆
MW	255.23
InChIKey	KHHASRFLQOPIJF-WYUMXYHSNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	31
Number_Heavy_Atoms	18
Number_Rings	1
Number_Bonds	31
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	7
HB_Donor	2
HB_Acceptor	5
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	-1.29
logP	0.5256
PSA	108.05
MR	61.4718
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-205.4157
PM7_Total_Energy_ev	-3483.66415
PM7_Electronic_Energy_ev	-21665.84165
PM7_Dipole_Debye	5.67739
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.792
PM7_LUMO_Energy_ev	-1.495
PM7_COSMO_Area_square_ang	258.84
PM7_COSMO_Volue_cubic_ang	286.46
PM7_Electron_Affinity_ev	1.495
PM7_Ionization_Energy_ev	9.792
PM7_Energy_Gap_ev	8.297
PM7_Global_Hardness_ev	4.1485
PM7_Global_Softness_ev	0.2410509822827528
PM7_Chemical_Potential_ev	-5.6435
PM7_Electronigativity_ev	5.6435
PM7_Back_Donation_Energy_ev	-1.037125
PM7_Electrophilicity_ev	3.8386274858382547
OPENEYE_Name	6-(diethylcarbamoyl)-3-hydroxy-4-oxo-pyran-2-carboxylic acid
SMILES	c1c(oc(c(c1=O)O)C(=O)O)C(=O)N(CC)CC
Canonical_SMILES	CCN(C(=O)c1cc(=O)c(c(o1)C(=O)O)O)CC
InChI	1/C11H13NO6/c1-3-12(4-2)10(15)7-5-6(13)8(14)9(18-7)11(16)17/h5,14H,3-4H2,1-2H3,(H,16,17)/f/h16H
InChI_3D	1S/C11H13NO6/c1-3-12(4-2)10(15)7-5-6(13)8(14)9(18-7)11(16)17/h5,14H,3-4H2,1-2H3,(H,16,17)
AuxInfo	1/1/N:8,9,10,11,1,5,3,2,4,6,7,12,13,17,14,15,18,16/E:(1,2)(3,4)(16,17)/F:8,9,10,11,1,5,3,2,4,6,7,12,13,17,14,18,15,16/E:(1,2)(3,4)/rA:31nCCCCCCCCCCCNOOOOOOHHHHHHHHHHHHH/rB:;d1;d2;s1s2;s3;s4;;;s8;s9;s6s10s11;d5;d6;d7;s3s4;s2;s7;s1;s8;s8;s8;s9;s9;s9;s10;s10;s11;s11;s17;s18;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;-1.735,2.0001,0;1.735,2.0001,0;-2.5936,-.5024,0;-2.9696,2.8625,0;-2.5966,.4976,0;-3.467,1.995,0;-2.5995,1.4976,0;0,-1,0;-1.7379,3.0001,0;2.5995,1.4976,0;0,2.0104,0;1.7328,-.0038,0;1.7379,3.0001,0;-1.3001,.2469,0;-3.0936,-.5039,0;-2.0936,-.5009,0;-2.5922,-1.0024,0;-3.4033,3.1113,0;-2.5358,2.6138,0;-2.7209,3.2963,0;-2.0966,.4991,0;-3.0966,.4961,0;-3.9008,2.2438,0;-3.7158,1.5613,0;2.1662,.2456,0;2.1717,3.2489,0;
Duplicates	CHEMBL109258
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109258.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109258.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109258.sdf