CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL100014 (15)

Formula C₁₀H₁₈O₄

MW 202.25

InChIKey GYKLFBYWXZYSOW-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 32

Number_Heavy_Atoms 14

Number_Rings 0

Number_Bonds 31

Rotat_Bonds 7

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 4

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 2.33

logP 1.8765

PSA 52.6

MR 52.494

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -206.99595

PM7_Total_Energy_ev -2653.76434

PM7_Electronic_Energy_ev -16062.49212

PM7_Dipole_Debye 1.13706

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.574

PM7_LUMO_Energy_ev 0.826

PM7_COSMO_Area_square_ang 242.83

PM7_COSMO_Volue_cubic_ang 270.06

PM7_Electron_Affinity_ev -0.826

PM7_Ionization_Energy_ev 10.574

PM7_Energy_Gap_ev 11.4

PM7_Global_Hardness_ev 5.7

PM7_Global_Softness_ev 0.17543859649122806

PM7_Chemical_Potential_ev -4.874

PM7_Electronigativity_ev 4.874

PM7_Back_Donation_Energy_ev -1.425

PM7_Electrophilicity_ev 2.0838487719298247

OPENEYE_Name butanoyloxymethyl 2,2-dimethylpropanoate

SMILES C(=O)(CCC)OCOC(=O)C(C)(C)C

Canonical_SMILES CCCC(=O)OCOC(=O)C(C)(C)C

InChI 1/C10H18O4/c1-5-6-8(11)13-7-14-9(12)10(2,3)4/h5-7H2,1-4H3

InChI_3D 1S/C10H18O4/c1-5-6-8(11)13-7-14-9(12)10(2,3)4/h5-7H2,1-4H3

AuxInfo 1/0/N:3,4,5,6,8,7,9,1,2,10,11,12,13,14/E:(2,3,4)/rA:32nCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHH/rB:;;;;;s1;s3s7;;s2s4s5s6;d1;d2;s1s9;s2s9;s3;s3;s3;s4;s4;s4;s5;s5;s5;s6;s6;s6;s7;s7;s8;s8;s9;s9;/rC:;-3,0,0;-1.5,-2.5981,0;-4,-1,0;-4,1,0;-5,0,0;-.5,-.866,0;-1,-1.7321,0;-1.5,.866,0;-4,0,0;1,0,0;-2.5,-.866,0;-.5,.866,0;-2.5,.866,0;-1.067,-2.8481,0;-1.933,-2.3481,0;-1.75,-3.0311,0;-3.5,-1,0;-4.5,-1,0;-4,-1.5,0;-4.5,1,0;-3.5,1,0;-4,1.5,0;-5,-.5,0;-5,.5,0;-5.5,0,0;-.067,-1.116,0;-.933,-.616,0;-1.433,-1.4821,0;-.567,-1.9821,0;-1.5,.366,0;-1.5,1.366,0;

Duplicates CHEMBL100014

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100014.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100014.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100014.sdf

Formula	C₁₀H₁₈O₄
MW	202.25
InChIKey	GYKLFBYWXZYSOW-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	32
Number_Heavy_Atoms	14
Number_Rings	0
Number_Bonds	31
Rotat_Bonds	7
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	4
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	2.33
logP	1.8765
PSA	52.6
MR	52.494
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-206.99595
PM7_Total_Energy_ev	-2653.76434
PM7_Electronic_Energy_ev	-16062.49212
PM7_Dipole_Debye	1.13706
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.574
PM7_LUMO_Energy_ev	0.826
PM7_COSMO_Area_square_ang	242.83
PM7_COSMO_Volue_cubic_ang	270.06
PM7_Electron_Affinity_ev	-0.826
PM7_Ionization_Energy_ev	10.574
PM7_Energy_Gap_ev	11.4
PM7_Global_Hardness_ev	5.7
PM7_Global_Softness_ev	0.17543859649122806
PM7_Chemical_Potential_ev	-4.874
PM7_Electronigativity_ev	4.874
PM7_Back_Donation_Energy_ev	-1.425
PM7_Electrophilicity_ev	2.0838487719298247
OPENEYE_Name	butanoyloxymethyl 2,2-dimethylpropanoate
SMILES	C(=O)(CCC)OCOC(=O)C(C)(C)C
Canonical_SMILES	CCCC(=O)OCOC(=O)C(C)(C)C
InChI	1/C10H18O4/c1-5-6-8(11)13-7-14-9(12)10(2,3)4/h5-7H2,1-4H3
InChI_3D	1S/C10H18O4/c1-5-6-8(11)13-7-14-9(12)10(2,3)4/h5-7H2,1-4H3
AuxInfo	1/0/N:3,4,5,6,8,7,9,1,2,10,11,12,13,14/E:(2,3,4)/rA:32nCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHH/rB:;;;;;s1;s3s7;;s2s4s5s6;d1;d2;s1s9;s2s9;s3;s3;s3;s4;s4;s4;s5;s5;s5;s6;s6;s6;s7;s7;s8;s8;s9;s9;/rC:;-3,0,0;-1.5,-2.5981,0;-4,-1,0;-4,1,0;-5,0,0;-.5,-.866,0;-1,-1.7321,0;-1.5,.866,0;-4,0,0;1,0,0;-2.5,-.866,0;-.5,.866,0;-2.5,.866,0;-1.067,-2.8481,0;-1.933,-2.3481,0;-1.75,-3.0311,0;-3.5,-1,0;-4.5,-1,0;-4,-1.5,0;-4.5,1,0;-3.5,1,0;-4,1.5,0;-5,-.5,0;-5,.5,0;-5.5,0,0;-.067,-1.116,0;-.933,-.616,0;-1.433,-1.4821,0;-.567,-1.9821,0;-1.5,.366,0;-1.5,1.366,0;
Duplicates	CHEMBL100014
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100014.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100014.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100014.sdf