CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI34439 (10953)

Formula C₁₂H₁₈O

MW 178.27

InChIKey SZWBRVPZWJYIHI-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 31

Number_Heavy_Atoms 13

Number_Rings 1

Number_Bonds 31

Rotat_Bonds 6

Unbranched_Chain 6

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 3.7

logP 3.515

PSA 20.23

MR 57.466

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -55.16184

PM7_Total_Energy_ev -2012.89103

PM7_Electronic_Energy_ev -11733.24439

PM7_Dipole_Debye 1.62178

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.01

PM7_LUMO_Energy_ev 0.066

PM7_COSMO_Area_square_ang 246.8

PM7_COSMO_Volue_cubic_ang 252.88

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-hexylphenol

SMILES c1cc(ccc1CCCCCC)O

Canonical_SMILES CCCCCCc1ccc(cc1)O

InChI 1/C12H18O/c1-2-3-4-5-6-11-7-9-12(13)10-8-11/h7-10,13H,2-6H2,1H3

InChI_3D 1S/C12H18O/c1-2-3-4-5-6-11-7-9-12(13)10-8-11/h7-10,13H,2-6H2,1H3

AuxInfo 1/0/N:7,9,11,12,10,8,1,2,3,4,5,6,13/E:(7,8)(9,10)/rA:31nCCCCCCCCCCCCOHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;s5;s7;s8;s9;s10s11;s6;s1;s2;s3;s4;s7;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;-5,-1.75,0;0,-1.75,0;-4,-1.75,0;-1,-1.75,0;-3,-1.75,0;-2,-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;-5,-2.25,0;-5,-1.25,0;-5.5,-1.75,0;0,-2.25,0;.5,-1.75,0;-4,-1.25,0;-4,-2.25,0;-1,-2.25,0;-1,-1.25,0;-3,-1.25,0;-3,-2.25,0;-2,-2.25,0;-2,-1.25,0;-.433,3.2604,0;

Duplicates ChEBI34439

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034250-0000034499/ChEBI34439.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034250-0000034499/ChEBI34439.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034250-0000034499/ChEBI34439.sdf

Formula	C₁₂H₁₈O
MW	178.27
InChIKey	SZWBRVPZWJYIHI-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	31
Number_Heavy_Atoms	13
Number_Rings	1
Number_Bonds	31
Rotat_Bonds	6
Unbranched_Chain	6
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	3.7
logP	3.515
PSA	20.23
MR	57.466
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-55.16184
PM7_Total_Energy_ev	-2012.89103
PM7_Electronic_Energy_ev	-11733.24439
PM7_Dipole_Debye	1.62178
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.01
PM7_LUMO_Energy_ev	0.066
PM7_COSMO_Area_square_ang	246.8
PM7_COSMO_Volue_cubic_ang	252.88
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-hexylphenol
SMILES	c1cc(ccc1CCCCCC)O
Canonical_SMILES	CCCCCCc1ccc(cc1)O
InChI	1/C12H18O/c1-2-3-4-5-6-11-7-9-12(13)10-8-11/h7-10,13H,2-6H2,1H3
InChI_3D	1S/C12H18O/c1-2-3-4-5-6-11-7-9-12(13)10-8-11/h7-10,13H,2-6H2,1H3
AuxInfo	1/0/N:7,9,11,12,10,8,1,2,3,4,5,6,13/E:(7,8)(9,10)/rA:31nCCCCCCCCCCCCOHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;s5;s7;s8;s9;s10s11;s6;s1;s2;s3;s4;s7;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;-5,-1.75,0;0,-1.75,0;-4,-1.75,0;-1,-1.75,0;-3,-1.75,0;-2,-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;-5,-2.25,0;-5,-1.25,0;-5.5,-1.75,0;0,-2.25,0;.5,-1.75,0;-4,-1.25,0;-4,-2.25,0;-1,-2.25,0;-1,-1.25,0;-3,-1.25,0;-3,-2.25,0;-2,-2.25,0;-2,-1.25,0;-.433,3.2604,0;
Duplicates	ChEBI34439
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034250-0000034499/ChEBI34439.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034250-0000034499/ChEBI34439.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034250-0000034499/ChEBI34439.sdf