CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL102456 (2603)

Formula C₁₃H₂₆O₄

MW 246.35

InChIKey MJICVLXHARHIMP-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 43

Number_Heavy_Atoms 17

Number_Rings 0

Number_Bonds 42

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 4

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 3.19

logP 3.2451

PSA 44.76

MR 68.136

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -166.73038

PM7_Total_Energy_ev -3127.82011

PM7_Electronic_Energy_ev -22742.12478

PM7_Dipole_Debye 1.92719

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.224

PM7_LUMO_Energy_ev 0.8

PM7_COSMO_Area_square_ang 293.95

PM7_COSMO_Volue_cubic_ang 341.11

PM7_Electron_Affinity_ev -0.8

PM7_Ionization_Energy_ev 9.224

PM7_Energy_Gap_ev 10.024

PM7_Global_Hardness_ev 5.012

PM7_Global_Softness_ev 0.19952114924181963

PM7_Chemical_Potential_ev -4.212

PM7_Electronigativity_ev 4.212

PM7_Back_Donation_Energy_ev -1.253

PM7_Electrophilicity_ev 1.7698467677573824

OPENEYE_Name (2-~{tert}-butylperoxy-2-ethyl-butyl) propanoate

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

Canonical_SMILES CCC(=O)OCC(OOC(C)(C)C)(CC)CC

InChI 1/C13H26O4/c1-7-11(14)15-10-13(8-2,9-3)17-16-12(4,5)6/h7-10H2,1-6H3

InChI_3D 1S/C13H26O4/c1-7-11(14)15-10-13(8-2,9-3)17-16-12(4,5)6/h7-10H2,1-6H3

AuxInfo 1/0/N:2,3,4,5,6,7,8,9,10,11,1,12,13,14,15,16,17/E:(2,3)(4,5,6)(8,9)/rA:43nCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s1s2;s3;s4;;s5s6s7;s9s10s11;d1;s1s11;s12;s13s16;s2;s2;s2;s3;s3;s3;s4;s4;s4;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;/rC:;.366,-1.366,0;-2.5,-1.134,0;-4.5,.866,0;-3.366,4.366,0;-2.366,3.366,0;-4.366,3.366,0;-.5,-.866,0;-2.5,-.134,0;-3.5,.866,0;-1.5,.866,0;-3.366,3.366,0;-2.5,.866,0;1,0,0;-.5,.866,0;-3.366,2.366,0;-2.5,1.866,0;.116,-1.799,0;.616,-.933,0;.799,-1.616,0;-2,-1.134,0;-3,-1.134,0;-2.5,-1.634,0;-4.5,.366,0;-4.5,1.366,0;-5,.866,0;-3.866,4.366,0;-2.866,4.366,0;-3.366,4.866,0;-2.366,3.866,0;-2.366,2.866,0;-1.866,3.366,0;-4.366,2.866,0;-4.366,3.866,0;-4.866,3.366,0;-.933,-.616,0;-.75,-1.299,0;-3,-.134,0;-2,-.134,0;-3.5,1.366,0;-3.5,.366,0;-1.5,.366,0;-1.5,1.366,0;

Duplicates CHEMBL102456

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102456.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102456.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102456.sdf

Formula	C₁₃H₂₆O₄
MW	246.35
InChIKey	MJICVLXHARHIMP-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	43
Number_Heavy_Atoms	17
Number_Rings	0
Number_Bonds	42
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	4
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	3.19
logP	3.2451
PSA	44.76
MR	68.136
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-166.73038
PM7_Total_Energy_ev	-3127.82011
PM7_Electronic_Energy_ev	-22742.12478
PM7_Dipole_Debye	1.92719
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.224
PM7_LUMO_Energy_ev	0.8
PM7_COSMO_Area_square_ang	293.95
PM7_COSMO_Volue_cubic_ang	341.11
PM7_Electron_Affinity_ev	-0.8
PM7_Ionization_Energy_ev	9.224
PM7_Energy_Gap_ev	10.024
PM7_Global_Hardness_ev	5.012
PM7_Global_Softness_ev	0.19952114924181963
PM7_Chemical_Potential_ev	-4.212
PM7_Electronigativity_ev	4.212
PM7_Back_Donation_Energy_ev	-1.253
PM7_Electrophilicity_ev	1.7698467677573824
OPENEYE_Name	(2-~{tert}-butylperoxy-2-ethyl-butyl) propanoate
SMILES	C(=O)(CC)OCC(CC)(CC)OOC(C)(C)C
Canonical_SMILES	CCC(=O)OCC(OOC(C)(C)C)(CC)CC
InChI	1/C13H26O4/c1-7-11(14)15-10-13(8-2,9-3)17-16-12(4,5)6/h7-10H2,1-6H3
InChI_3D	1S/C13H26O4/c1-7-11(14)15-10-13(8-2,9-3)17-16-12(4,5)6/h7-10H2,1-6H3
AuxInfo	1/0/N:2,3,4,5,6,7,8,9,10,11,1,12,13,14,15,16,17/E:(2,3)(4,5,6)(8,9)/rA:43nCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s1s2;s3;s4;;s5s6s7;s9s10s11;d1;s1s11;s12;s13s16;s2;s2;s2;s3;s3;s3;s4;s4;s4;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;/rC:;.366,-1.366,0;-2.5,-1.134,0;-4.5,.866,0;-3.366,4.366,0;-2.366,3.366,0;-4.366,3.366,0;-.5,-.866,0;-2.5,-.134,0;-3.5,.866,0;-1.5,.866,0;-3.366,3.366,0;-2.5,.866,0;1,0,0;-.5,.866,0;-3.366,2.366,0;-2.5,1.866,0;.116,-1.799,0;.616,-.933,0;.799,-1.616,0;-2,-1.134,0;-3,-1.134,0;-2.5,-1.634,0;-4.5,.366,0;-4.5,1.366,0;-5,.866,0;-3.866,4.366,0;-2.866,4.366,0;-3.366,4.866,0;-2.366,3.866,0;-2.366,2.866,0;-1.866,3.366,0;-4.366,2.866,0;-4.366,3.866,0;-4.866,3.366,0;-.933,-.616,0;-.75,-1.299,0;-3,-.134,0;-2,-.134,0;-3.5,1.366,0;-3.5,.366,0;-1.5,.366,0;-1.5,1.366,0;
Duplicates	CHEMBL102456
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102456.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102456.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102456.sdf