CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI34274_s0 (10823)

Formula C₁₅H₂₂O₃

MW 250.34

InChIKey VTIMKVIDORQQFA-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 40

Number_Heavy_Atoms 18

Number_Rings 1

Number_Bonds 40

Rotat_Bonds 9

Unbranched_Chain 4

Chiral_Centers 1

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 3.94

logP 3.7654

PSA 46.53

MR 73.3935

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -140.36154

PM7_Total_Energy_ev -3026.1214

PM7_Electronic_Energy_ev -20102.12679

PM7_Dipole_Debye 1.07149

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.647

PM7_LUMO_Energy_ev -0.492

PM7_COSMO_Area_square_ang 307.63

PM7_COSMO_Volue_cubic_ang 333.63

PM7_Electron_Affinity_ev 0.492

PM7_Ionization_Energy_ev 9.647

PM7_Energy_Gap_ev 9.155

PM7_Global_Hardness_ev 4.5775

PM7_Global_Softness_ev 0.2184598580010923

PM7_Chemical_Potential_ev -5.0695

PM7_Electronigativity_ev 5.0695

PM7_Back_Donation_Energy_ev -1.144375

PM7_Electrophilicity_ev 2.807190633533588

OPENEYE_Name [(2~{R})-2-ethylhexyl] 4-hydroxybenzoate

SMILES c1cc(ccc1C(=O)OCC(CC)CCCC)O

Canonical_SMILES CCCC[C@H](COC(=O)c1ccc(cc1)O)CC

InChI 1/C15H22O3/c1-3-5-6-12(4-2)11-18-15(17)13-7-9-14(16)10-8-13/h7-10,12,16H,3-6,11H2,1-2H3

InChI_3D 1S/C15H22O3/c1-3-5-6-12(4-2)11-18-15(17)13-7-9-14(16)10-8-13/h7-10,12,16H,3-6,11H2,1-2H3/t12-/m1/s1

AuxInfo 1/0/N:8,9,10,11,12,13,1,2,3,4,14,15,5,6,7,17,16,18/E:(7,8)(9,10)/rA:40cCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;s5;;;s8;s9;s10;s12;;s11s13s14;d7;s6;s7s14;s1;s2;s3;s4;s8;s8;s8;s9;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s17;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;0,-1,0;.866,-7.5,0;2.866,-3.5,0;.866,-6.5,0;1.866,-3.5,0;.866,-5.5,0;.866,-4.5,0;.866,-2.5,0;.866,-3.5,0;-.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;.366,-7.5,0;1.366,-7.5,0;.866,-8,0;2.866,-3,0;2.866,-4,0;3.366,-3.5,0;1.366,-6.5,0;.366,-6.5,0;1.866,-4,0;1.866,-3,0;1.366,-5.5,0;.366,-5.5,0;.366,-4.5,0;1.366,-4.5,0;.366,-2.5,0;1.366,-2.5,0;.366,-3.5,0;-.433,3.2604,0;

Duplicates ChEBI34274_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034250-0000034499/ChEBI34274_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034250-0000034499/ChEBI34274_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034250-0000034499/ChEBI34274_s0.sdf

Formula	C₁₅H₂₂O₃
MW	250.34
InChIKey	VTIMKVIDORQQFA-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	40
Number_Heavy_Atoms	18
Number_Rings	1
Number_Bonds	40
Rotat_Bonds	9
Unbranched_Chain	4
Chiral_Centers	1
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	3.94
logP	3.7654
PSA	46.53
MR	73.3935
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-140.36154
PM7_Total_Energy_ev	-3026.1214
PM7_Electronic_Energy_ev	-20102.12679
PM7_Dipole_Debye	1.07149
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.647
PM7_LUMO_Energy_ev	-0.492
PM7_COSMO_Area_square_ang	307.63
PM7_COSMO_Volue_cubic_ang	333.63
PM7_Electron_Affinity_ev	0.492
PM7_Ionization_Energy_ev	9.647
PM7_Energy_Gap_ev	9.155
PM7_Global_Hardness_ev	4.5775
PM7_Global_Softness_ev	0.2184598580010923
PM7_Chemical_Potential_ev	-5.0695
PM7_Electronigativity_ev	5.0695
PM7_Back_Donation_Energy_ev	-1.144375
PM7_Electrophilicity_ev	2.807190633533588
OPENEYE_Name	[(2~{R})-2-ethylhexyl] 4-hydroxybenzoate
SMILES	c1cc(ccc1C(=O)OCC(CC)CCCC)O
Canonical_SMILES	CCCC[C@H](COC(=O)c1ccc(cc1)O)CC
InChI	1/C15H22O3/c1-3-5-6-12(4-2)11-18-15(17)13-7-9-14(16)10-8-13/h7-10,12,16H,3-6,11H2,1-2H3
InChI_3D	1S/C15H22O3/c1-3-5-6-12(4-2)11-18-15(17)13-7-9-14(16)10-8-13/h7-10,12,16H,3-6,11H2,1-2H3/t12-/m1/s1
AuxInfo	1/0/N:8,9,10,11,12,13,1,2,3,4,14,15,5,6,7,17,16,18/E:(7,8)(9,10)/rA:40cCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;s5;;;s8;s9;s10;s12;;s11s13s14;d7;s6;s7s14;s1;s2;s3;s4;s8;s8;s8;s9;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s17;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;0,-1,0;.866,-7.5,0;2.866,-3.5,0;.866,-6.5,0;1.866,-3.5,0;.866,-5.5,0;.866,-4.5,0;.866,-2.5,0;.866,-3.5,0;-.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;.366,-7.5,0;1.366,-7.5,0;.866,-8,0;2.866,-3,0;2.866,-4,0;3.366,-3.5,0;1.366,-6.5,0;.366,-6.5,0;1.866,-4,0;1.866,-3,0;1.366,-5.5,0;.366,-5.5,0;.366,-4.5,0;1.366,-4.5,0;.366,-2.5,0;1.366,-2.5,0;.366,-3.5,0;-.433,3.2604,0;
Duplicates	ChEBI34274_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034250-0000034499/ChEBI34274_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034250-0000034499/ChEBI34274_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034250-0000034499/ChEBI34274_s0.sdf