CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI188828_s0 (103111)

Formula C₁₄H₂₄O₅

MW 272.34

InChIKey PADPRTXRVKVJEZ-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 43

Number_Heavy_Atoms 19

Number_Rings 0

Number_Bonds 42

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 1.81

logP 1.9801

PSA 69.67

MR 72.182

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -248.49114

PM7_Total_Energy_ev -3521.29313

PM7_Electronic_Energy_ev -25401.33162

PM7_Dipole_Debye 4.3048

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.04

PM7_LUMO_Energy_ev 0.534

PM7_COSMO_Area_square_ang 308.79

PM7_COSMO_Volue_cubic_ang 359.05

PM7_Electron_Affinity_ev -0.534

PM7_Ionization_Energy_ev 10.04

PM7_Energy_Gap_ev 10.574

PM7_Global_Hardness_ev 5.287

PM7_Global_Softness_ev 0.18914318138831096

PM7_Chemical_Potential_ev -4.753

PM7_Electronigativity_ev 4.753

PM7_Back_Donation_Energy_ev -1.32175

PM7_Electrophilicity_ev 2.1364676565159826

OPENEYE_Name diethyl 2-[(1~{R})-1,4-dimethyl-2-oxo-pentyl]propanedioate

SMILES C(=O)(CC(C)C)C(C)C(C(=O)OCC)C(=O)OCC

Canonical_SMILES CCOC(=O)C([C@H](C(=O)CC(C)C)C)C(=O)OCC

InChI 1/C14H24O5/c1-6-18-13(16)12(14(17)19-7-2)10(5)11(15)8-9(3)4/h9-10,12H,6-8H2,1-5H3

InChI_3D 1S/C14H24O5/c1-6-18-13(16)12(14(17)19-7-2)10(5)11(15)8-9(3)4/h9-10,12H,6-8H2,1-5H3/t10-/m0/s1

AuxInfo 1/0/N:4,5,7,8,6,10,11,9,14,12,1,13,2,3,15,16,17,18,19/E:(1,2)(3,4)(6,7)(13,14)(16,17)(18,19)/rA:43cCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s1;s4;s5;s1s6;s2s3s12;s7s8s9;d1;d2;d3;s2s10;s3s11;s4;s4;s4;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s14;/rC:;-.134,2.2321,0;1.2321,1.866,0;-2.134,3.9641,0;2.9641,3.866,0;-1.366,.366,0;-.134,-2.2321,0;-1.5,-2.5981,0;-.5,-.866,0;-1.634,3.0981,0;2.0981,3.366,0;-.5,.866,0;.366,1.366,0;-1,-1.7321,0;1,0,0;.366,3.0981,0;2.0981,1.366,0;-1.134,2.2321,0;1.2321,2.866,0;-1.701,4.2141,0;-2.384,4.3971,0;-2.567,3.7141,0;2.7141,4.299,0;3.2141,3.433,0;3.3971,4.116,0;-1.616,.799,0;-1.799,.116,0;-1.116,-.067,0;-.384,-2.6651,0;.116,-1.799,0;.299,-2.4821,0;-1.933,-2.3481,0;-1.067,-2.8481,0;-1.75,-3.0311,0;-.933,-.616,0;-.067,-1.116,0;-1.201,3.3481,0;-2.067,2.8481,0;2.3481,2.933,0;1.8481,3.799,0;-.75,1.299,0;.616,.933,0;-1.433,-1.4821,0;

Duplicates ChEBI188828_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188828_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188828_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188828_s0.sdf

Formula	C₁₄H₂₄O₅
MW	272.34
InChIKey	PADPRTXRVKVJEZ-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	43
Number_Heavy_Atoms	19
Number_Rings	0
Number_Bonds	42
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	1.81
logP	1.9801
PSA	69.67
MR	72.182
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-248.49114
PM7_Total_Energy_ev	-3521.29313
PM7_Electronic_Energy_ev	-25401.33162
PM7_Dipole_Debye	4.3048
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.04
PM7_LUMO_Energy_ev	0.534
PM7_COSMO_Area_square_ang	308.79
PM7_COSMO_Volue_cubic_ang	359.05
PM7_Electron_Affinity_ev	-0.534
PM7_Ionization_Energy_ev	10.04
PM7_Energy_Gap_ev	10.574
PM7_Global_Hardness_ev	5.287
PM7_Global_Softness_ev	0.18914318138831096
PM7_Chemical_Potential_ev	-4.753
PM7_Electronigativity_ev	4.753
PM7_Back_Donation_Energy_ev	-1.32175
PM7_Electrophilicity_ev	2.1364676565159826
OPENEYE_Name	diethyl 2-[(1~{R})-1,4-dimethyl-2-oxo-pentyl]propanedioate
SMILES	C(=O)(CC(C)C)C(C)C(C(=O)OCC)C(=O)OCC
Canonical_SMILES	CCOC(=O)C([C@H](C(=O)CC(C)C)C)C(=O)OCC
InChI	1/C14H24O5/c1-6-18-13(16)12(14(17)19-7-2)10(5)11(15)8-9(3)4/h9-10,12H,6-8H2,1-5H3
InChI_3D	1S/C14H24O5/c1-6-18-13(16)12(14(17)19-7-2)10(5)11(15)8-9(3)4/h9-10,12H,6-8H2,1-5H3/t10-/m0/s1
AuxInfo	1/0/N:4,5,7,8,6,10,11,9,14,12,1,13,2,3,15,16,17,18,19/E:(1,2)(3,4)(6,7)(13,14)(16,17)(18,19)/rA:43cCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s1;s4;s5;s1s6;s2s3s12;s7s8s9;d1;d2;d3;s2s10;s3s11;s4;s4;s4;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s14;/rC:;-.134,2.2321,0;1.2321,1.866,0;-2.134,3.9641,0;2.9641,3.866,0;-1.366,.366,0;-.134,-2.2321,0;-1.5,-2.5981,0;-.5,-.866,0;-1.634,3.0981,0;2.0981,3.366,0;-.5,.866,0;.366,1.366,0;-1,-1.7321,0;1,0,0;.366,3.0981,0;2.0981,1.366,0;-1.134,2.2321,0;1.2321,2.866,0;-1.701,4.2141,0;-2.384,4.3971,0;-2.567,3.7141,0;2.7141,4.299,0;3.2141,3.433,0;3.3971,4.116,0;-1.616,.799,0;-1.799,.116,0;-1.116,-.067,0;-.384,-2.6651,0;.116,-1.799,0;.299,-2.4821,0;-1.933,-2.3481,0;-1.067,-2.8481,0;-1.75,-3.0311,0;-.933,-.616,0;-.067,-1.116,0;-1.201,3.3481,0;-2.067,2.8481,0;2.3481,2.933,0;1.8481,3.799,0;-.75,1.299,0;.616,.933,0;-1.433,-1.4821,0;
Duplicates	ChEBI188828_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188828_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188828_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188828_s0.sdf