CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL108459_s0_t1 (9052)

Formula C₁₁H₁₄O₄

MW 210.23

InChIKey LQTAAZYKJWEJHM-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 29

Number_Heavy_Atoms 15

Number_Rings 1

Number_Bonds 29

Rotat_Bonds 5

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 4

HB_Donor 0

HB_Acceptor 3

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP -0.01

logP 1.1881

PSA 60.44

MR 54.088

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -154.3508

PM7_Total_Energy_ev -2721.30755

PM7_Electronic_Energy_ev -15121.57683

PM7_Dipole_Debye 6.47842

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.8

PM7_LUMO_Energy_ev -0.95

PM7_COSMO_Area_square_ang 251.09

PM7_COSMO_Volue_cubic_ang 256.55

PM7_Electron_Affinity_ev 0.95

PM7_Ionization_Energy_ev 9.8

PM7_Energy_Gap_ev 8.85

PM7_Global_Hardness_ev 4.425

PM7_Global_Softness_ev 0.22598870056497175

PM7_Chemical_Potential_ev -5.375

PM7_Electronigativity_ev 5.375

PM7_Back_Donation_Energy_ev -1.10625

PM7_Electrophilicity_ev 3.2644774011299433

OPENEYE_Name ethyl 3-(3,4-dioxocyclohexen-1-yl)propanoate

SMILES C1=C(CCC(=O)C1=O)CCC(=O)OCC

Canonical_SMILES CCOC(=O)CCC1=CC(=O)C(=O)CC1

InChI 1/C11H14O4/c1-2-15-11(14)6-4-8-3-5-9(12)10(13)7-8/h7H,2-6H2,1H3

InChI_3D 1S/C11H14O4/c1-2-15-11(14)6-4-8-3-5-9(12)10(13)7-8/h7H,2-6H2,1H3

AuxInfo 1/0/N:10,11,8,5,2,6,1,3,4,9,7,13,14,12,15/rA:29nCCCCCCCCCCCOOOOHHHHHHHHHHHHHH/rB:;d1;s2;s3;s5;s6;s2s3;s1s4;;s10;d7;d4;d9;s7s11;s1;s2;s2;s5;s5;s6;s6;s8;s8;s10;s10;s10;s11;s11;/rC:-1.735,0,0;0,1.0052,0;-.8675,-.4975,0;-.8675,1.5129,0;-.8675,-1.4975,0;-.8675,-2.4975,0;-.8675,-3.4975,0;;-1.735,1.0052,0;-1.7335,-5.9975,0;-1.7335,-4.9975,0;-.0015,-3.9975,0;-.8675,2.5129,0;-2.6025,1.5026,0;-1.7335,-3.9975,0;-2.1676,-.2506,0;.1729,1.4744,0;.4922,.9174,0;-.3675,-1.4975,0;-1.3675,-1.4975,0;-.3675,-2.4975,0;-1.3675,-2.4975,0;.4925,.0863,0;.1701,-.4702,0;-2.2335,-5.9975,0;-1.2335,-5.9975,0;-1.7335,-6.4975,0;-1.2335,-4.9975,0;-2.2335,-4.9975,0;

Duplicates CHEMBL108459_s0_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108459_s0_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108459_s0_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108459_s0_t1.sdf

Formula	C₁₁H₁₄O₄
MW	210.23
InChIKey	LQTAAZYKJWEJHM-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	29
Number_Heavy_Atoms	15
Number_Rings	1
Number_Bonds	29
Rotat_Bonds	5
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	4
HB_Donor	0
HB_Acceptor	3
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	-0.01
logP	1.1881
PSA	60.44
MR	54.088
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-154.3508
PM7_Total_Energy_ev	-2721.30755
PM7_Electronic_Energy_ev	-15121.57683
PM7_Dipole_Debye	6.47842
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.8
PM7_LUMO_Energy_ev	-0.95
PM7_COSMO_Area_square_ang	251.09
PM7_COSMO_Volue_cubic_ang	256.55
PM7_Electron_Affinity_ev	0.95
PM7_Ionization_Energy_ev	9.8
PM7_Energy_Gap_ev	8.85
PM7_Global_Hardness_ev	4.425
PM7_Global_Softness_ev	0.22598870056497175
PM7_Chemical_Potential_ev	-5.375
PM7_Electronigativity_ev	5.375
PM7_Back_Donation_Energy_ev	-1.10625
PM7_Electrophilicity_ev	3.2644774011299433
OPENEYE_Name	ethyl 3-(3,4-dioxocyclohexen-1-yl)propanoate
SMILES	C1=C(CCC(=O)C1=O)CCC(=O)OCC
Canonical_SMILES	CCOC(=O)CCC1=CC(=O)C(=O)CC1
InChI	1/C11H14O4/c1-2-15-11(14)6-4-8-3-5-9(12)10(13)7-8/h7H,2-6H2,1H3
InChI_3D	1S/C11H14O4/c1-2-15-11(14)6-4-8-3-5-9(12)10(13)7-8/h7H,2-6H2,1H3
AuxInfo	1/0/N:10,11,8,5,2,6,1,3,4,9,7,13,14,12,15/rA:29nCCCCCCCCCCCOOOOHHHHHHHHHHHHHH/rB:;d1;s2;s3;s5;s6;s2s3;s1s4;;s10;d7;d4;d9;s7s11;s1;s2;s2;s5;s5;s6;s6;s8;s8;s10;s10;s10;s11;s11;/rC:-1.735,0,0;0,1.0052,0;-.8675,-.4975,0;-.8675,1.5129,0;-.8675,-1.4975,0;-.8675,-2.4975,0;-.8675,-3.4975,0;;-1.735,1.0052,0;-1.7335,-5.9975,0;-1.7335,-4.9975,0;-.0015,-3.9975,0;-.8675,2.5129,0;-2.6025,1.5026,0;-1.7335,-3.9975,0;-2.1676,-.2506,0;.1729,1.4744,0;.4922,.9174,0;-.3675,-1.4975,0;-1.3675,-1.4975,0;-.3675,-2.4975,0;-1.3675,-2.4975,0;.4925,.0863,0;.1701,-.4702,0;-2.2335,-5.9975,0;-1.2335,-5.9975,0;-1.7335,-6.4975,0;-1.2335,-4.9975,0;-2.2335,-4.9975,0;
Duplicates	CHEMBL108459_s0_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108459_s0_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108459_s0_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108459_s0_t1.sdf