CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI34788 (11248)

Formula C₁₄H₂₀O₃

MW 236.31

InChIKey ZTJORNVITHUQJA-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 37

Number_Heavy_Atoms 17

Number_Rings 1

Number_Bonds 37

Rotat_Bonds 9

Unbranched_Chain 8

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 3.69

logP 3.5194

PSA 46.53

MR 68.5865

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -136.82051

PM7_Total_Energy_ev -2876.27802

PM7_Electronic_Energy_ev -17565.90271

PM7_Dipole_Debye 1.00416

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.657

PM7_LUMO_Energy_ev -0.505

PM7_COSMO_Area_square_ang 301.97

PM7_COSMO_Volue_cubic_ang 311.56

PM7_Electron_Affinity_ev 0.505

PM7_Ionization_Energy_ev 9.657

PM7_Energy_Gap_ev 9.152

PM7_Global_Hardness_ev 4.576

PM7_Global_Softness_ev 0.21853146853146854

PM7_Chemical_Potential_ev -5.081

PM7_Electronigativity_ev 5.081

PM7_Back_Donation_Energy_ev -1.144

PM7_Electrophilicity_ev 2.820865493881119

OPENEYE_Name heptyl 4-hydroxybenzoate

SMILES c1cc(ccc1C(=O)OCCCCCCC)O

Canonical_SMILES CCCCCCCOC(=O)c1ccc(cc1)O

InChI 1/C14H20O3/c1-2-3-4-5-6-11-17-14(16)12-7-9-13(15)10-8-12/h7-10,15H,2-6,11H2,1H3

InChI_3D 1S/C14H20O3/c1-2-3-4-5-6-11-17-14(16)12-7-9-13(15)10-8-12/h7-10,15H,2-6,11H2,1H3

AuxInfo 1/0/N:8,9,10,11,12,13,1,2,3,4,14,5,6,7,16,15,17/E:(7,8)(9,10)/rA:37nCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;s5;;s8;s9;s10;s11;s12;s13;d7;s6;s7s14;s1;s2;s3;s4;s8;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s16;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;0,-1,0;-.866,-8.5,0;-.866,-7.5,0;-.866,-6.5,0;-.866,-5.5,0;-.866,-4.5,0;-.866,-3.5,0;-.866,-2.5,0;.866,-1.5,0;0,3.0104,0;-.866,-1.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.366,-8.5,0;-.366,-8.5,0;-.866,-9,0;-.366,-7.5,0;-1.366,-7.5,0;-.366,-6.5,0;-1.366,-6.5,0;-.366,-5.5,0;-1.366,-5.5,0;-.366,-4.5,0;-1.366,-4.5,0;-.366,-3.5,0;-1.366,-3.5,0;-.366,-2.5,0;-1.366,-2.5,0;-.433,3.2604,0;

Duplicates ChEBI34788

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034750-0000034999/ChEBI34788.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034750-0000034999/ChEBI34788.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034750-0000034999/ChEBI34788.sdf

Formula	C₁₄H₂₀O₃
MW	236.31
InChIKey	ZTJORNVITHUQJA-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	37
Number_Heavy_Atoms	17
Number_Rings	1
Number_Bonds	37
Rotat_Bonds	9
Unbranched_Chain	8
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	3.69
logP	3.5194
PSA	46.53
MR	68.5865
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-136.82051
PM7_Total_Energy_ev	-2876.27802
PM7_Electronic_Energy_ev	-17565.90271
PM7_Dipole_Debye	1.00416
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.657
PM7_LUMO_Energy_ev	-0.505
PM7_COSMO_Area_square_ang	301.97
PM7_COSMO_Volue_cubic_ang	311.56
PM7_Electron_Affinity_ev	0.505
PM7_Ionization_Energy_ev	9.657
PM7_Energy_Gap_ev	9.152
PM7_Global_Hardness_ev	4.576
PM7_Global_Softness_ev	0.21853146853146854
PM7_Chemical_Potential_ev	-5.081
PM7_Electronigativity_ev	5.081
PM7_Back_Donation_Energy_ev	-1.144
PM7_Electrophilicity_ev	2.820865493881119
OPENEYE_Name	heptyl 4-hydroxybenzoate
SMILES	c1cc(ccc1C(=O)OCCCCCCC)O
Canonical_SMILES	CCCCCCCOC(=O)c1ccc(cc1)O
InChI	1/C14H20O3/c1-2-3-4-5-6-11-17-14(16)12-7-9-13(15)10-8-12/h7-10,15H,2-6,11H2,1H3
InChI_3D	1S/C14H20O3/c1-2-3-4-5-6-11-17-14(16)12-7-9-13(15)10-8-12/h7-10,15H,2-6,11H2,1H3
AuxInfo	1/0/N:8,9,10,11,12,13,1,2,3,4,14,5,6,7,16,15,17/E:(7,8)(9,10)/rA:37nCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;s5;;s8;s9;s10;s11;s12;s13;d7;s6;s7s14;s1;s2;s3;s4;s8;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s16;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;0,-1,0;-.866,-8.5,0;-.866,-7.5,0;-.866,-6.5,0;-.866,-5.5,0;-.866,-4.5,0;-.866,-3.5,0;-.866,-2.5,0;.866,-1.5,0;0,3.0104,0;-.866,-1.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.366,-8.5,0;-.366,-8.5,0;-.866,-9,0;-.366,-7.5,0;-1.366,-7.5,0;-.366,-6.5,0;-1.366,-6.5,0;-.366,-5.5,0;-1.366,-5.5,0;-.366,-4.5,0;-1.366,-4.5,0;-.366,-3.5,0;-1.366,-3.5,0;-.366,-2.5,0;-1.366,-2.5,0;-.433,3.2604,0;
Duplicates	ChEBI34788
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034750-0000034999/ChEBI34788.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034750-0000034999/ChEBI34788.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034750-0000034999/ChEBI34788.sdf