CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI9750 (4491)

Formula C₁₆H₂₆O₂

MW 250.38

InChIKey JYCQQPHGFMYQCF-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 44

Number_Heavy_Atoms 18

Number_Rings 1

Number_Bonds 44

Rotat_Bonds 7

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 2

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 4.41

logP 3.7715

PSA 29.46

MR 77.1408

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -96.8532

PM7_Total_Energy_ev -2907.03731

PM7_Electronic_Energy_ev -21404.17224

PM7_Dipole_Debye 2.31657

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.629

PM7_LUMO_Energy_ev 0.328

PM7_COSMO_Area_square_ang 301.98

PM7_COSMO_Volue_cubic_ang 348.29

PM7_Electron_Affinity_ev -0.328

PM7_Ionization_Energy_ev 8.629

PM7_Energy_Gap_ev 8.957

PM7_Global_Hardness_ev 4.4785

PM7_Global_Softness_ev 0.22328904767221167

PM7_Chemical_Potential_ev -4.1505

PM7_Electronigativity_ev 4.1505

PM7_Back_Donation_Energy_ev -1.119625

PM7_Electrophilicity_ev 1.9232611644523836

OPENEYE_Name 2-[4-(1,1,3,3-tetramethylbutyl)phenoxy]ethanol

SMILES c1cc(ccc1C(C)(C)CC(C)(C)C)OCCO

Canonical_SMILES OCCOc1ccc(cc1)C(CC(C)(C)C)(C)C

InChI 1/C16H26O2/c1-15(2,3)12-16(4,5)13-6-8-14(9-7-13)18-11-10-17/h6-9,17H,10-12H2,1-5H3

InChI_3D 1S/C16H26O2/c1-15(2,3)12-16(4,5)13-6-8-14(9-7-13)18-11-10-17/h6-9,17H,10-12H2,1-5H3

AuxInfo 1/0/N:9,10,11,7,8,1,2,3,4,13,14,12,5,6,16,15,17,18/E:(1,2,3)(4,5)(6,7)(8,9)/rA:44nCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;;;;;;s13;s5s7s8s12;s9s10s11s12;s13;s6s14;s1;s2;s3;s4;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s13;s13;s14;s14;s17;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;1,-1,0;0,-2,0;-3,-1,0;-2,0,0;-2,-2,0;-1,-1,0;-1.7321,4.0104,0;-.866,3.5104,0;0,-1,0;-2,-1,0;-2.5981,4.5104,0;0,3.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;1,-1.5,0;1,-.5,0;1.5,-1,0;-.5,-2,0;0,-2.5,0;.5,-2,0;-3,-1.5,0;-3,-.5,0;-3.5,-1,0;-2.5,0,0;-1.5,0,0;-2,.5,0;-1.5,-2,0;-2.5,-2,0;-2,-2.5,0;-1,-1.5,0;-1,-.5,0;-1.9821,3.5774,0;-1.4821,4.4434,0;-.616,3.9434,0;-1.116,3.0774,0;-3.0311,4.2604,0;

Duplicates ChEBI9750;ChEBI177811

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009750-0000009999/ChEBI9750.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009750-0000009999/ChEBI9750.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009750-0000009999/ChEBI9750.sdf

Formula	C₁₆H₂₆O₂
MW	250.38
InChIKey	JYCQQPHGFMYQCF-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	44
Number_Heavy_Atoms	18
Number_Rings	1
Number_Bonds	44
Rotat_Bonds	7
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	2
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	4.41
logP	3.7715
PSA	29.46
MR	77.1408
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-96.8532
PM7_Total_Energy_ev	-2907.03731
PM7_Electronic_Energy_ev	-21404.17224
PM7_Dipole_Debye	2.31657
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.629
PM7_LUMO_Energy_ev	0.328
PM7_COSMO_Area_square_ang	301.98
PM7_COSMO_Volue_cubic_ang	348.29
PM7_Electron_Affinity_ev	-0.328
PM7_Ionization_Energy_ev	8.629
PM7_Energy_Gap_ev	8.957
PM7_Global_Hardness_ev	4.4785
PM7_Global_Softness_ev	0.22328904767221167
PM7_Chemical_Potential_ev	-4.1505
PM7_Electronigativity_ev	4.1505
PM7_Back_Donation_Energy_ev	-1.119625
PM7_Electrophilicity_ev	1.9232611644523836
OPENEYE_Name	2-[4-(1,1,3,3-tetramethylbutyl)phenoxy]ethanol
SMILES	c1cc(ccc1C(C)(C)CC(C)(C)C)OCCO
Canonical_SMILES	OCCOc1ccc(cc1)C(CC(C)(C)C)(C)C
InChI	1/C16H26O2/c1-15(2,3)12-16(4,5)13-6-8-14(9-7-13)18-11-10-17/h6-9,17H,10-12H2,1-5H3
InChI_3D	1S/C16H26O2/c1-15(2,3)12-16(4,5)13-6-8-14(9-7-13)18-11-10-17/h6-9,17H,10-12H2,1-5H3
AuxInfo	1/0/N:9,10,11,7,8,1,2,3,4,13,14,12,5,6,16,15,17,18/E:(1,2,3)(4,5)(6,7)(8,9)/rA:44nCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;;;;;;s13;s5s7s8s12;s9s10s11s12;s13;s6s14;s1;s2;s3;s4;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s13;s13;s14;s14;s17;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;1,-1,0;0,-2,0;-3,-1,0;-2,0,0;-2,-2,0;-1,-1,0;-1.7321,4.0104,0;-.866,3.5104,0;0,-1,0;-2,-1,0;-2.5981,4.5104,0;0,3.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;1,-1.5,0;1,-.5,0;1.5,-1,0;-.5,-2,0;0,-2.5,0;.5,-2,0;-3,-1.5,0;-3,-.5,0;-3.5,-1,0;-2.5,0,0;-1.5,0,0;-2,.5,0;-1.5,-2,0;-2.5,-2,0;-2,-2.5,0;-1,-1.5,0;-1,-.5,0;-1.9821,3.5774,0;-1.4821,4.4434,0;-.616,3.9434,0;-1.116,3.0774,0;-3.0311,4.2604,0;
Duplicates	ChEBI9750;ChEBI177811
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009750-0000009999/ChEBI9750.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009750-0000009999/ChEBI9750.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009750-0000009999/ChEBI9750.sdf