CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI192645_s0 (106211)

Formula C₂₀H₂₀O₅

MW 340.38

InChIKey FRKIBCIEEKBVGD-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 45

Number_Heavy_Atoms 25

Number_Rings 2

Number_Bonds 46

Rotat_Bonds 10

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 5

HB_Donor 0

HB_Acceptor 3

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.25

logP 3.4971

PSA 69.67

MR 92.5355

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -163.75337

PM7_Total_Energy_ev -4202.87082

PM7_Electronic_Energy_ev -30832.90902

PM7_Dipole_Debye 2.46371

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.899

PM7_LUMO_Energy_ev -0.698

PM7_COSMO_Area_square_ang 375.3

PM7_COSMO_Volue_cubic_ang 412.79

PM7_Electron_Affinity_ev 0.698

PM7_Ionization_Energy_ev 9.899

PM7_Energy_Gap_ev 9.201

PM7_Global_Hardness_ev 4.6005

PM7_Global_Softness_ev 0.2173676774263667

PM7_Chemical_Potential_ev -5.2985

PM7_Electronigativity_ev 5.2985

PM7_Back_Donation_Energy_ev -1.150125

PM7_Electrophilicity_ev 3.051201200956418

OPENEYE_Name ~{O}1-ethyl ~{O}4-[(1~{S})-2-oxo-1,2-diphenyl-ethyl] butanedioate

SMILES c1ccc(cc1)C(=O)C(c2ccccc2)OC(=O)CCC(=O)OCC

Canonical_SMILES CCOC(=O)CCC(=O)O[C@H](C(=O)c1ccccc1)c1ccccc1

InChI 1/C20H20O5/c1-2-24-17(21)13-14-18(22)25-20(16-11-7-4-8-12-16)19(23)15-9-5-3-6-10-15/h3-12,20H,2,13-14H2,1H3

InChI_3D 1S/C20H20O5/c1-2-24-17(21)13-14-18(22)25-20(16-11-7-4-8-12-16)19(23)15-9-5-3-6-10-15/h3-12,20H,2,13-14H2,1H3/t20-/m0/s1

AuxInfo 1/0/N:16,19,1,2,3,4,5,6,7,8,9,10,17,18,11,12,14,15,13,20,22,23,21,24,25/E:(5,6)(7,8)(9,10)(11,12)/rA:45cCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;s11;;;;s14;s15s17;s16;s12s13;d13;d14;d15;s14s19;s15s20;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s16;s16;s16;s17;s17;s18;s18;s19;s19;s20;/rC:;-3.4731,5.0156,0;-.8675,.4975,0;.8675,.4975,0;-2.6085,5.5181,0;-3.476,4.0156,0;-.8675,1.5027,0;.8675,1.5027,0;-1.738,5.0155,0;-2.6055,3.513,0;0,2.0104,0;-1.7321,4.0104,0;0,3.0104,0;2.134,6.9745,0;.634,4.3764,0;4.134,8.7066,0;1.634,6.1085,0;1.134,5.2425,0;3.634,7.8405,0;-.866,3.5104,0;.866,3.5104,0;1.634,7.8405,0;1.134,3.5104,0;3.134,6.9745,0;-.366,4.3764,0;0,-.5,0;-3.9061,5.2656,0;-1.3001,.2469,0;1.3001,.2469,0;-2.6092,6.0181,0;-3.9094,3.7662,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.3057,5.2668,0;-2.607,3.013,0;4.567,8.4566,0;3.701,8.9566,0;4.384,9.1396,0;1.201,6.3585,0;2.067,5.8585,0;1.567,4.9925,0;.701,5.4925,0;3.201,8.0905,0;4.067,7.5905,0;-1.116,3.0774,0;

Duplicates ChEBI192645_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192645_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192645_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192645_s0.sdf

Formula	C₂₀H₂₀O₅
MW	340.38
InChIKey	FRKIBCIEEKBVGD-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	45
Number_Heavy_Atoms	25
Number_Rings	2
Number_Bonds	46
Rotat_Bonds	10
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	5
HB_Donor	0
HB_Acceptor	3
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.25
logP	3.4971
PSA	69.67
MR	92.5355
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-163.75337
PM7_Total_Energy_ev	-4202.87082
PM7_Electronic_Energy_ev	-30832.90902
PM7_Dipole_Debye	2.46371
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.899
PM7_LUMO_Energy_ev	-0.698
PM7_COSMO_Area_square_ang	375.3
PM7_COSMO_Volue_cubic_ang	412.79
PM7_Electron_Affinity_ev	0.698
PM7_Ionization_Energy_ev	9.899
PM7_Energy_Gap_ev	9.201
PM7_Global_Hardness_ev	4.6005
PM7_Global_Softness_ev	0.2173676774263667
PM7_Chemical_Potential_ev	-5.2985
PM7_Electronigativity_ev	5.2985
PM7_Back_Donation_Energy_ev	-1.150125
PM7_Electrophilicity_ev	3.051201200956418
OPENEYE_Name	~{O}1-ethyl ~{O}4-[(1~{S})-2-oxo-1,2-diphenyl-ethyl] butanedioate
SMILES	c1ccc(cc1)C(=O)C(c2ccccc2)OC(=O)CCC(=O)OCC
Canonical_SMILES	CCOC(=O)CCC(=O)O[C@H](C(=O)c1ccccc1)c1ccccc1
InChI	1/C20H20O5/c1-2-24-17(21)13-14-18(22)25-20(16-11-7-4-8-12-16)19(23)15-9-5-3-6-10-15/h3-12,20H,2,13-14H2,1H3
InChI_3D	1S/C20H20O5/c1-2-24-17(21)13-14-18(22)25-20(16-11-7-4-8-12-16)19(23)15-9-5-3-6-10-15/h3-12,20H,2,13-14H2,1H3/t20-/m0/s1
AuxInfo	1/0/N:16,19,1,2,3,4,5,6,7,8,9,10,17,18,11,12,14,15,13,20,22,23,21,24,25/E:(5,6)(7,8)(9,10)(11,12)/rA:45cCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;s11;;;;s14;s15s17;s16;s12s13;d13;d14;d15;s14s19;s15s20;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s16;s16;s16;s17;s17;s18;s18;s19;s19;s20;/rC:;-3.4731,5.0156,0;-.8675,.4975,0;.8675,.4975,0;-2.6085,5.5181,0;-3.476,4.0156,0;-.8675,1.5027,0;.8675,1.5027,0;-1.738,5.0155,0;-2.6055,3.513,0;0,2.0104,0;-1.7321,4.0104,0;0,3.0104,0;2.134,6.9745,0;.634,4.3764,0;4.134,8.7066,0;1.634,6.1085,0;1.134,5.2425,0;3.634,7.8405,0;-.866,3.5104,0;.866,3.5104,0;1.634,7.8405,0;1.134,3.5104,0;3.134,6.9745,0;-.366,4.3764,0;0,-.5,0;-3.9061,5.2656,0;-1.3001,.2469,0;1.3001,.2469,0;-2.6092,6.0181,0;-3.9094,3.7662,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.3057,5.2668,0;-2.607,3.013,0;4.567,8.4566,0;3.701,8.9566,0;4.384,9.1396,0;1.201,6.3585,0;2.067,5.8585,0;1.567,4.9925,0;.701,5.4925,0;3.201,8.0905,0;4.067,7.5905,0;-1.116,3.0774,0;
Duplicates	ChEBI192645_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192645_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192645_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192645_s0.sdf