CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI34441 (10955)

Formula C₁₁H₁₆O

MW 164.25

InChIKey ZNPSUQQXTRRSBM-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 28

Number_Heavy_Atoms 12

Number_Rings 1

Number_Bonds 28

Rotat_Bonds 5

Unbranched_Chain 5

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 3.21

logP 3.1249

PSA 20.23

MR 52.659

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -50.16016

PM7_Total_Energy_ev -1862.93032

PM7_Electronic_Energy_ev -10433.96552

PM7_Dipole_Debye 1.63123

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.01

PM7_LUMO_Energy_ev 0.066

PM7_COSMO_Area_square_ang 226.68

PM7_COSMO_Volue_cubic_ang 230.82

PM7_Electron_Affinity_ev -0.066

PM7_Ionization_Energy_ev 9.01

PM7_Energy_Gap_ev 9.076

PM7_Global_Hardness_ev 4.538

PM7_Global_Softness_ev 0.22036139268400176

PM7_Chemical_Potential_ev -4.472

PM7_Electronigativity_ev 4.472

PM7_Back_Donation_Energy_ev -1.1345

PM7_Electrophilicity_ev 2.203479947113266

OPENEYE_Name 4-pentylphenol

SMILES c1cc(ccc1CCCCC)O

Canonical_SMILES CCCCCc1ccc(cc1)O

InChI 1/C11H16O/c1-2-3-4-5-10-6-8-11(12)9-7-10/h6-9,12H,2-5H2,1H3

InChI_3D 1S/C11H16O/c1-2-3-4-5-10-6-8-11(12)9-7-10/h6-9,12H,2-5H2,1H3

AuxInfo 1/0/N:7,9,11,10,8,1,2,3,4,5,6,12/E:(6,7)(8,9)/rA:28nCCCCCCCCCCCOHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;s5;s7;s8;s9s10;s6;s1;s2;s3;s4;s7;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;1,-4,0;0,-1,0;0,-4,0;0,-2,0;0,-3,0;0,3.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;1,-3.5,0;1,-4.5,0;1.5,-4,0;.5,-1,0;-.5,-1,0;-.5,-4,0;0,-4.5,0;.5,-2,0;-.5,-2,0;-.5,-3,0;.5,-3,0;-.433,3.2604,0;

Duplicates ChEBI34441

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034250-0000034499/ChEBI34441.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034250-0000034499/ChEBI34441.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034250-0000034499/ChEBI34441.sdf

Formula	C₁₁H₁₆O
MW	164.25
InChIKey	ZNPSUQQXTRRSBM-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	28
Number_Heavy_Atoms	12
Number_Rings	1
Number_Bonds	28
Rotat_Bonds	5
Unbranched_Chain	5
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	3.21
logP	3.1249
PSA	20.23
MR	52.659
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-50.16016
PM7_Total_Energy_ev	-1862.93032
PM7_Electronic_Energy_ev	-10433.96552
PM7_Dipole_Debye	1.63123
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.01
PM7_LUMO_Energy_ev	0.066
PM7_COSMO_Area_square_ang	226.68
PM7_COSMO_Volue_cubic_ang	230.82
PM7_Electron_Affinity_ev	-0.066
PM7_Ionization_Energy_ev	9.01
PM7_Energy_Gap_ev	9.076
PM7_Global_Hardness_ev	4.538
PM7_Global_Softness_ev	0.22036139268400176
PM7_Chemical_Potential_ev	-4.472
PM7_Electronigativity_ev	4.472
PM7_Back_Donation_Energy_ev	-1.1345
PM7_Electrophilicity_ev	2.203479947113266
OPENEYE_Name	4-pentylphenol
SMILES	c1cc(ccc1CCCCC)O
Canonical_SMILES	CCCCCc1ccc(cc1)O
InChI	1/C11H16O/c1-2-3-4-5-10-6-8-11(12)9-7-10/h6-9,12H,2-5H2,1H3
InChI_3D	1S/C11H16O/c1-2-3-4-5-10-6-8-11(12)9-7-10/h6-9,12H,2-5H2,1H3
AuxInfo	1/0/N:7,9,11,10,8,1,2,3,4,5,6,12/E:(6,7)(8,9)/rA:28nCCCCCCCCCCCOHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;s5;s7;s8;s9s10;s6;s1;s2;s3;s4;s7;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;1,-4,0;0,-1,0;0,-4,0;0,-2,0;0,-3,0;0,3.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;1,-3.5,0;1,-4.5,0;1.5,-4,0;.5,-1,0;-.5,-1,0;-.5,-4,0;0,-4.5,0;.5,-2,0;-.5,-2,0;-.5,-3,0;.5,-3,0;-.433,3.2604,0;
Duplicates	ChEBI34441
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034250-0000034499/ChEBI34441.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034250-0000034499/ChEBI34441.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034250-0000034499/ChEBI34441.sdf