CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI34437 (10951)

Formula C₁₀H₁₄O

MW 150.22

InChIKey CYYZDBDROVLTJU-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 25

Number_Heavy_Atoms 11

Number_Rings 1

Number_Bonds 25

Rotat_Bonds 4

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 1

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 1

Lipinski_Violations 0

XLogP3 0

XLogP 2.72

logP 2.7348

PSA 20.23

MR 47.852

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -45.11347

PM7_Total_Energy_ev -1712.96795

PM7_Electronic_Energy_ev -9170.29196

PM7_Dipole_Debye 1.61625

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.008

PM7_LUMO_Energy_ev 0.069

PM7_COSMO_Area_square_ang 206.76

PM7_COSMO_Volue_cubic_ang 208.82

PM7_Electron_Affinity_ev -0.069

PM7_Ionization_Energy_ev 9.008

PM7_Energy_Gap_ev 9.077

PM7_Global_Hardness_ev 4.5385

PM7_Global_Softness_ev 0.22033711578715434

PM7_Chemical_Potential_ev -4.4695

PM7_Electronigativity_ev 4.4695

PM7_Back_Donation_Energy_ev -1.134625

PM7_Electrophilicity_ev 2.200774512504131

OPENEYE_Name 4-butylphenol

SMILES c1cc(ccc1CCCC)O

Canonical_SMILES CCCCc1ccc(cc1)O

InChI 1/C10H14O/c1-2-3-4-9-5-7-10(11)8-6-9/h5-8,11H,2-4H2,1H3

InChI_3D 1S/C10H14O/c1-2-3-4-9-5-7-10(11)8-6-9/h5-8,11H,2-4H2,1H3

AuxInfo 1/0/N:7,9,10,8,1,2,3,4,5,6,11/E:(5,6)(7,8)/rA:25nCCCCCCCCCCOHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;s5;s7;s8s9;s6;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,-1.75,0;0,-1.75,0;-2,-1.75,0;-1,-1.75,0;0,3.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-3,-2.25,0;-3,-1.25,0;-3.5,-1.75,0;0,-2.25,0;.5,-1.75,0;-2,-1.25,0;-2,-2.25,0;-1,-2.25,0;-1,-1.25,0;-.433,3.2604,0;

Duplicates ChEBI34437

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034250-0000034499/ChEBI34437.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034250-0000034499/ChEBI34437.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034250-0000034499/ChEBI34437.sdf

Formula	C₁₀H₁₄O
MW	150.22
InChIKey	CYYZDBDROVLTJU-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	25
Number_Heavy_Atoms	11
Number_Rings	1
Number_Bonds	25
Rotat_Bonds	4
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	1
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	1
Lipinski_Violations	0
XLogP3	0
XLogP	2.72
logP	2.7348
PSA	20.23
MR	47.852
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-45.11347
PM7_Total_Energy_ev	-1712.96795
PM7_Electronic_Energy_ev	-9170.29196
PM7_Dipole_Debye	1.61625
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.008
PM7_LUMO_Energy_ev	0.069
PM7_COSMO_Area_square_ang	206.76
PM7_COSMO_Volue_cubic_ang	208.82
PM7_Electron_Affinity_ev	-0.069
PM7_Ionization_Energy_ev	9.008
PM7_Energy_Gap_ev	9.077
PM7_Global_Hardness_ev	4.5385
PM7_Global_Softness_ev	0.22033711578715434
PM7_Chemical_Potential_ev	-4.4695
PM7_Electronigativity_ev	4.4695
PM7_Back_Donation_Energy_ev	-1.134625
PM7_Electrophilicity_ev	2.200774512504131
OPENEYE_Name	4-butylphenol
SMILES	c1cc(ccc1CCCC)O
Canonical_SMILES	CCCCc1ccc(cc1)O
InChI	1/C10H14O/c1-2-3-4-9-5-7-10(11)8-6-9/h5-8,11H,2-4H2,1H3
InChI_3D	1S/C10H14O/c1-2-3-4-9-5-7-10(11)8-6-9/h5-8,11H,2-4H2,1H3
AuxInfo	1/0/N:7,9,10,8,1,2,3,4,5,6,11/E:(5,6)(7,8)/rA:25nCCCCCCCCCCOHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;s5;s7;s8s9;s6;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,-1.75,0;0,-1.75,0;-2,-1.75,0;-1,-1.75,0;0,3.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-3,-2.25,0;-3,-1.25,0;-3.5,-1.75,0;0,-2.25,0;.5,-1.75,0;-2,-1.25,0;-2,-2.25,0;-1,-2.25,0;-1,-1.25,0;-.433,3.2604,0;
Duplicates	ChEBI34437
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034250-0000034499/ChEBI34437.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034250-0000034499/ChEBI34437.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034250-0000034499/ChEBI34437.sdf