CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI34392 (10921)

Formula C₁₀H₁₄O₂

MW 166.22

InChIKey MBGGFXOXUIDRJD-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 26

Number_Heavy_Atoms 12

Number_Rings 1

Number_Bonds 26

Rotat_Bonds 5

Unbranched_Chain 5

Chiral_Centers 0

ONatoms 2

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 2.32

logP 2.5711

PSA 29.46

MR 49.378

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -75.13117

PM7_Total_Energy_ev -2007.78159

PM7_Electronic_Energy_ev -10677.55817

PM7_Dipole_Debye 2.92338

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -8.617

PM7_LUMO_Energy_ev -0.061

PM7_COSMO_Area_square_ang 218.78

PM7_COSMO_Volue_cubic_ang 217.79

PM7_Electron_Affinity_ev 0.061

PM7_Ionization_Energy_ev 8.617

PM7_Energy_Gap_ev 8.556

PM7_Global_Hardness_ev 4.278

PM7_Global_Softness_ev 0.2337540906965872

PM7_Chemical_Potential_ev -4.339

PM7_Electronigativity_ev 4.339

PM7_Back_Donation_Energy_ev -1.0695

PM7_Electrophilicity_ev 2.200434899485741

OPENEYE_Name 4-butoxyphenol

SMILES c1cc(ccc1O)OCCCC

Canonical_SMILES CCCCOc1ccc(cc1)O

InChI 1/C10H14O2/c1-2-3-8-12-10-6-4-9(11)5-7-10/h4-7,11H,2-3,8H2,1H3

InChI_3D 1S/C10H14O2/c1-2-3-8-12-10-6-4-9(11)5-7-10/h4-7,11H,2-3,8H2,1H3

AuxInfo 1/0/N:7,8,9,1,2,3,4,10,5,6,11,12/E:(4,5)(6,7)/rA:26nCCCCCCCCCCOOHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;s7;s8;s9;s5;s6s10;s1;s2;s3;s4;s7;s7;s7;s8;s8;s9;s9;s10;s10;s11;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;3.4641,5.0104,0;2.5981,4.5104,0;1.7321,4.0104,0;.866,3.5104,0;0,-1,0;0,3.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;3.7141,4.5774,0;3.2141,5.4434,0;3.8971,5.2604,0;2.3481,4.9434,0;2.8481,4.0774,0;1.4821,4.4434,0;1.9821,3.5774,0;.616,3.9434,0;1.116,3.0774,0;.433,-1.25,0;

Duplicates ChEBI34392

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034250-0000034499/ChEBI34392.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034250-0000034499/ChEBI34392.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034250-0000034499/ChEBI34392.sdf

Formula	C₁₀H₁₄O₂
MW	166.22
InChIKey	MBGGFXOXUIDRJD-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	26
Number_Heavy_Atoms	12
Number_Rings	1
Number_Bonds	26
Rotat_Bonds	5
Unbranched_Chain	5
Chiral_Centers	0
ONatoms	2
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	2.32
logP	2.5711
PSA	29.46
MR	49.378
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-75.13117
PM7_Total_Energy_ev	-2007.78159
PM7_Electronic_Energy_ev	-10677.55817
PM7_Dipole_Debye	2.92338
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-8.617
PM7_LUMO_Energy_ev	-0.061
PM7_COSMO_Area_square_ang	218.78
PM7_COSMO_Volue_cubic_ang	217.79
PM7_Electron_Affinity_ev	0.061
PM7_Ionization_Energy_ev	8.617
PM7_Energy_Gap_ev	8.556
PM7_Global_Hardness_ev	4.278
PM7_Global_Softness_ev	0.2337540906965872
PM7_Chemical_Potential_ev	-4.339
PM7_Electronigativity_ev	4.339
PM7_Back_Donation_Energy_ev	-1.0695
PM7_Electrophilicity_ev	2.200434899485741
OPENEYE_Name	4-butoxyphenol
SMILES	c1cc(ccc1O)OCCCC
Canonical_SMILES	CCCCOc1ccc(cc1)O
InChI	1/C10H14O2/c1-2-3-8-12-10-6-4-9(11)5-7-10/h4-7,11H,2-3,8H2,1H3
InChI_3D	1S/C10H14O2/c1-2-3-8-12-10-6-4-9(11)5-7-10/h4-7,11H,2-3,8H2,1H3
AuxInfo	1/0/N:7,8,9,1,2,3,4,10,5,6,11,12/E:(4,5)(6,7)/rA:26nCCCCCCCCCCOOHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;s7;s8;s9;s5;s6s10;s1;s2;s3;s4;s7;s7;s7;s8;s8;s9;s9;s10;s10;s11;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;3.4641,5.0104,0;2.5981,4.5104,0;1.7321,4.0104,0;.866,3.5104,0;0,-1,0;0,3.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;3.7141,4.5774,0;3.2141,5.4434,0;3.8971,5.2604,0;2.3481,4.9434,0;2.8481,4.0774,0;1.4821,4.4434,0;1.9821,3.5774,0;.616,3.9434,0;1.116,3.0774,0;.433,-1.25,0;
Duplicates	ChEBI34392
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034250-0000034499/ChEBI34392.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034250-0000034499/ChEBI34392.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034250-0000034499/ChEBI34392.sdf