CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI191568 (105357)

Formula C₁₄H₂₀O₂

MW 220.31

InChIKey MTAHGWGAEGVCLS-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 36

Number_Heavy_Atoms 16

Number_Rings 1

Number_Bonds 36

Rotat_Bonds 8

Unbranched_Chain 7

Chiral_Centers 0

ONatoms 2

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 4.17

logP 3.3526

PSA 26.3

MR 66.342

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -92.3274

PM7_Total_Energy_ev -2580.8473

PM7_Electronic_Energy_ev -15845.26352

PM7_Dipole_Debye 2.07328

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.625

PM7_LUMO_Energy_ev 0.123

PM7_COSMO_Area_square_ang 292.54

PM7_COSMO_Volue_cubic_ang 301.69

PM7_Electron_Affinity_ev -0.123

PM7_Ionization_Energy_ev 9.625

PM7_Energy_Gap_ev 9.748

PM7_Global_Hardness_ev 4.874

PM7_Global_Softness_ev 0.2051702913418137

PM7_Chemical_Potential_ev -4.751

PM7_Electronigativity_ev 4.751

PM7_Back_Donation_Energy_ev -1.2185

PM7_Electrophilicity_ev 2.315552010668855

OPENEYE_Name hexyl 2-phenylacetate

SMILES c1ccc(cc1)CC(=O)OCCCCCC

Canonical_SMILES CCCCCCOC(=O)Cc1ccccc1

InChI 1/C14H20O2/c1-2-3-4-8-11-16-14(15)12-13-9-6-5-7-10-13/h5-7,9-10H,2-4,8,11-12H2,1H3

InChI_3D 1S/C14H20O2/c1-2-3-4-8-11-16-14(15)12-13-9-6-5-7-10-13/h5-7,9-10H,2-4,8,11-12H2,1H3

AuxInfo 1/0/N:8,10,11,12,1,2,3,13,4,5,14,9,6,7,15,16/E:(6,7)(9,10)/rA:36nCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;s6s7;s8;s10;s11;s12;s13;d7;s7s14;s1;s2;s3;s4;s5;s8;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;0,4.0104,0;.866,10.5104,0;0,3.0104,0;.866,9.5104,0;.866,8.5104,0;.866,7.5104,0;.866,6.5104,0;.866,5.5104,0;-.866,4.5104,0;.866,4.5104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.366,10.5104,0;.366,10.5104,0;.866,11.0104,0;-.5,3.0104,0;.5,3.0104,0;.366,9.5104,0;1.366,9.5104,0;.366,8.5104,0;1.366,8.5104,0;.366,7.5104,0;1.366,7.5104,0;.366,6.5104,0;1.366,6.5104,0;.366,5.5104,0;1.366,5.5104,0;

Duplicates ChEBI191568

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191568.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191568.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191568.sdf

Formula	C₁₄H₂₀O₂
MW	220.31
InChIKey	MTAHGWGAEGVCLS-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	36
Number_Heavy_Atoms	16
Number_Rings	1
Number_Bonds	36
Rotat_Bonds	8
Unbranched_Chain	7
Chiral_Centers	0
ONatoms	2
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	4.17
logP	3.3526
PSA	26.3
MR	66.342
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-92.3274
PM7_Total_Energy_ev	-2580.8473
PM7_Electronic_Energy_ev	-15845.26352
PM7_Dipole_Debye	2.07328
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.625
PM7_LUMO_Energy_ev	0.123
PM7_COSMO_Area_square_ang	292.54
PM7_COSMO_Volue_cubic_ang	301.69
PM7_Electron_Affinity_ev	-0.123
PM7_Ionization_Energy_ev	9.625
PM7_Energy_Gap_ev	9.748
PM7_Global_Hardness_ev	4.874
PM7_Global_Softness_ev	0.2051702913418137
PM7_Chemical_Potential_ev	-4.751
PM7_Electronigativity_ev	4.751
PM7_Back_Donation_Energy_ev	-1.2185
PM7_Electrophilicity_ev	2.315552010668855
OPENEYE_Name	hexyl 2-phenylacetate
SMILES	c1ccc(cc1)CC(=O)OCCCCCC
Canonical_SMILES	CCCCCCOC(=O)Cc1ccccc1
InChI	1/C14H20O2/c1-2-3-4-8-11-16-14(15)12-13-9-6-5-7-10-13/h5-7,9-10H,2-4,8,11-12H2,1H3
InChI_3D	1S/C14H20O2/c1-2-3-4-8-11-16-14(15)12-13-9-6-5-7-10-13/h5-7,9-10H,2-4,8,11-12H2,1H3
AuxInfo	1/0/N:8,10,11,12,1,2,3,13,4,5,14,9,6,7,15,16/E:(6,7)(9,10)/rA:36nCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;s6s7;s8;s10;s11;s12;s13;d7;s7s14;s1;s2;s3;s4;s5;s8;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;0,4.0104,0;.866,10.5104,0;0,3.0104,0;.866,9.5104,0;.866,8.5104,0;.866,7.5104,0;.866,6.5104,0;.866,5.5104,0;-.866,4.5104,0;.866,4.5104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.366,10.5104,0;.366,10.5104,0;.866,11.0104,0;-.5,3.0104,0;.5,3.0104,0;.366,9.5104,0;1.366,9.5104,0;.366,8.5104,0;1.366,8.5104,0;.366,7.5104,0;1.366,7.5104,0;.366,6.5104,0;1.366,6.5104,0;.366,5.5104,0;1.366,5.5104,0;
Duplicates	ChEBI191568
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191568.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191568.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191568.sdf