CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL110021 (10807)

Formula C₁₁H₁₂O₇

MW 256.21

InChIKey CWZGQDOSIVDCEJ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 30

Number_Heavy_Atoms 18

Number_Rings 1

Number_Bonds 30

Rotat_Bonds 7

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 7

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP -0.31

logP 0.6988

PSA 103.04

MR 59.174

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -243.92475

PM7_Total_Energy_ev -3578.90878

PM7_Electronic_Energy_ev -21331.0903

PM7_Dipole_Debye 7.09502

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.797

PM7_LUMO_Energy_ev -1.468

PM7_COSMO_Area_square_ang 272.48

PM7_COSMO_Volue_cubic_ang 281.88

PM7_Electron_Affinity_ev 1.468

PM7_Ionization_Energy_ev 9.797

PM7_Energy_Gap_ev 8.329

PM7_Global_Hardness_ev 4.1645

PM7_Global_Softness_ev 0.24012486492976348

PM7_Chemical_Potential_ev -5.6325

PM7_Electronigativity_ev 5.6325

PM7_Back_Donation_Energy_ev -1.041125

PM7_Electrophilicity_ev 3.8089874234601995

OPENEYE_Name diethyl 3-hydroxy-4-oxo-pyran-2,6-dicarboxylate

SMILES c1c(oc(c(c1=O)O)C(=O)OCC)C(=O)OCC

Canonical_SMILES CCOC(=O)c1cc(=O)c(c(o1)C(=O)OCC)O

InChI 1/C11H12O7/c1-3-16-10(14)7-5-6(12)8(13)9(18-7)11(15)17-4-2/h5,13H,3-4H2,1-2H3

InChI_3D 1S/C11H12O7/c1-3-16-10(14)7-5-6(12)8(13)9(18-7)11(15)17-4-2/h5,13H,3-4H2,1-2H3

AuxInfo 1/0/N:8,9,10,11,1,5,3,2,4,6,7,12,16,13,14,17,18,15/rA:30nCCCCCCCCCCCOOOOOOOHHHHHHHHHHHH/rB:;d1;d2;s1s2;s3;s4;;;s8;s9;d5;d6;d7;s3s4;s2;s6s10;s7s11;s1;s8;s8;s8;s9;s9;s9;s10;s10;s11;s11;s16;/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;-3.9645,1.1275,0;3.1029,2.6301,0;-3.467,1.995,0;2.6054,3.4976,0;0,-1,0;-1.7379,3.0001,0;2.5995,1.4976,0;0,2.0104,0;1.7328,-.0038,0;-2.5995,1.4976,0;1.7379,3.0001,0;-1.3001,.2469,0;-3.5307,.8788,0;-4.3982,1.3763,0;-4.2132,.6938,0;3.5366,2.8788,0;2.6691,2.3814,0;3.3516,2.1963,0;-3.2183,2.4288,0;-3.9008,2.2438,0;3.0392,3.7463,0;2.3567,3.9313,0;2.1662,.2456,0;

Duplicates CHEMBL110021

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110021.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110021.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110021.sdf

Formula	C₁₁H₁₂O₇
MW	256.21
InChIKey	CWZGQDOSIVDCEJ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	30
Number_Heavy_Atoms	18
Number_Rings	1
Number_Bonds	30
Rotat_Bonds	7
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	7
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	-0.31
logP	0.6988
PSA	103.04
MR	59.174
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-243.92475
PM7_Total_Energy_ev	-3578.90878
PM7_Electronic_Energy_ev	-21331.0903
PM7_Dipole_Debye	7.09502
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.797
PM7_LUMO_Energy_ev	-1.468
PM7_COSMO_Area_square_ang	272.48
PM7_COSMO_Volue_cubic_ang	281.88
PM7_Electron_Affinity_ev	1.468
PM7_Ionization_Energy_ev	9.797
PM7_Energy_Gap_ev	8.329
PM7_Global_Hardness_ev	4.1645
PM7_Global_Softness_ev	0.24012486492976348
PM7_Chemical_Potential_ev	-5.6325
PM7_Electronigativity_ev	5.6325
PM7_Back_Donation_Energy_ev	-1.041125
PM7_Electrophilicity_ev	3.8089874234601995
OPENEYE_Name	diethyl 3-hydroxy-4-oxo-pyran-2,6-dicarboxylate
SMILES	c1c(oc(c(c1=O)O)C(=O)OCC)C(=O)OCC
Canonical_SMILES	CCOC(=O)c1cc(=O)c(c(o1)C(=O)OCC)O
InChI	1/C11H12O7/c1-3-16-10(14)7-5-6(12)8(13)9(18-7)11(15)17-4-2/h5,13H,3-4H2,1-2H3
InChI_3D	1S/C11H12O7/c1-3-16-10(14)7-5-6(12)8(13)9(18-7)11(15)17-4-2/h5,13H,3-4H2,1-2H3
AuxInfo	1/0/N:8,9,10,11,1,5,3,2,4,6,7,12,16,13,14,17,18,15/rA:30nCCCCCCCCCCCOOOOOOOHHHHHHHHHHHH/rB:;d1;d2;s1s2;s3;s4;;;s8;s9;d5;d6;d7;s3s4;s2;s6s10;s7s11;s1;s8;s8;s8;s9;s9;s9;s10;s10;s11;s11;s16;/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;-3.9645,1.1275,0;3.1029,2.6301,0;-3.467,1.995,0;2.6054,3.4976,0;0,-1,0;-1.7379,3.0001,0;2.5995,1.4976,0;0,2.0104,0;1.7328,-.0038,0;-2.5995,1.4976,0;1.7379,3.0001,0;-1.3001,.2469,0;-3.5307,.8788,0;-4.3982,1.3763,0;-4.2132,.6938,0;3.5366,2.8788,0;2.6691,2.3814,0;3.3516,2.1963,0;-3.2183,2.4288,0;-3.9008,2.2438,0;3.0392,3.7463,0;2.3567,3.9313,0;2.1662,.2456,0;
Duplicates	CHEMBL110021
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110021.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110021.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110021.sdf