CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI34432 (10945)

Formula C₁₄H₂₂O

MW 206.33

InChIKey NTDQQZYCCIDJRK-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 37

Number_Heavy_Atoms 15

Number_Rings 1

Number_Bonds 37

Rotat_Bonds 8

Unbranched_Chain 8

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 4.69

logP 4.2952

PSA 20.23

MR 67.08

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -65.15566

PM7_Total_Energy_ev -2312.81248

PM7_Electronic_Energy_ev -14409.83412

PM7_Dipole_Debye 1.62417

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.012

PM7_LUMO_Energy_ev 0.064

PM7_COSMO_Area_square_ang 286.69

PM7_COSMO_Volue_cubic_ang 295.93

PM7_Electron_Affinity_ev -0.064

PM7_Ionization_Energy_ev 9.012

PM7_Energy_Gap_ev 9.076

PM7_Global_Hardness_ev 4.538

PM7_Global_Softness_ev 0.22036139268400176

PM7_Chemical_Potential_ev -4.474

PM7_Electronigativity_ev 4.474

PM7_Back_Donation_Energy_ev -1.1345

PM7_Electrophilicity_ev 2.205451300132217

OPENEYE_Name 4-octylphenol

SMILES c1cc(ccc1CCCCCCCC)O

Canonical_SMILES CCCCCCCCc1ccc(cc1)O

InChI 1/C14H22O/c1-2-3-4-5-6-7-8-13-9-11-14(15)12-10-13/h9-12,15H,2-8H2,1H3

InChI_3D 1S/C14H22O/c1-2-3-4-5-6-7-8-13-9-11-14(15)12-10-13/h9-12,15H,2-8H2,1H3

AuxInfo 1/0/N:7,9,11,13,14,12,10,8,1,2,3,4,5,6,15/E:(9,10)(11,12)/rA:37nCCCCCCCCCCCCCCOHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;s5;s7;s8;s9;s10;s11;s12s13;s6;s1;s2;s3;s4;s7;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;-7,-1.75,0;0,-1.75,0;-6,-1.75,0;-1,-1.75,0;-5,-1.75,0;-2,-1.75,0;-4,-1.75,0;-3,-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;-7,-2.25,0;-7,-1.25,0;-7.5,-1.75,0;0,-2.25,0;.5,-1.75,0;-6,-1.25,0;-6,-2.25,0;-1,-2.25,0;-1,-1.25,0;-5,-1.25,0;-5,-2.25,0;-2,-2.25,0;-2,-1.25,0;-4,-1.25,0;-4,-2.25,0;-3,-2.25,0;-3,-1.25,0;-.433,3.2604,0;

Duplicates ChEBI34432

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034250-0000034499/ChEBI34432.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034250-0000034499/ChEBI34432.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034250-0000034499/ChEBI34432.sdf

Formula	C₁₄H₂₂O
MW	206.33
InChIKey	NTDQQZYCCIDJRK-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	37
Number_Heavy_Atoms	15
Number_Rings	1
Number_Bonds	37
Rotat_Bonds	8
Unbranched_Chain	8
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	4.69
logP	4.2952
PSA	20.23
MR	67.08
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-65.15566
PM7_Total_Energy_ev	-2312.81248
PM7_Electronic_Energy_ev	-14409.83412
PM7_Dipole_Debye	1.62417
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.012
PM7_LUMO_Energy_ev	0.064
PM7_COSMO_Area_square_ang	286.69
PM7_COSMO_Volue_cubic_ang	295.93
PM7_Electron_Affinity_ev	-0.064
PM7_Ionization_Energy_ev	9.012
PM7_Energy_Gap_ev	9.076
PM7_Global_Hardness_ev	4.538
PM7_Global_Softness_ev	0.22036139268400176
PM7_Chemical_Potential_ev	-4.474
PM7_Electronigativity_ev	4.474
PM7_Back_Donation_Energy_ev	-1.1345
PM7_Electrophilicity_ev	2.205451300132217
OPENEYE_Name	4-octylphenol
SMILES	c1cc(ccc1CCCCCCCC)O
Canonical_SMILES	CCCCCCCCc1ccc(cc1)O
InChI	1/C14H22O/c1-2-3-4-5-6-7-8-13-9-11-14(15)12-10-13/h9-12,15H,2-8H2,1H3
InChI_3D	1S/C14H22O/c1-2-3-4-5-6-7-8-13-9-11-14(15)12-10-13/h9-12,15H,2-8H2,1H3
AuxInfo	1/0/N:7,9,11,13,14,12,10,8,1,2,3,4,5,6,15/E:(9,10)(11,12)/rA:37nCCCCCCCCCCCCCCOHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;s5;s7;s8;s9;s10;s11;s12s13;s6;s1;s2;s3;s4;s7;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;-7,-1.75,0;0,-1.75,0;-6,-1.75,0;-1,-1.75,0;-5,-1.75,0;-2,-1.75,0;-4,-1.75,0;-3,-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;-7,-2.25,0;-7,-1.25,0;-7.5,-1.75,0;0,-2.25,0;.5,-1.75,0;-6,-1.25,0;-6,-2.25,0;-1,-2.25,0;-1,-1.25,0;-5,-1.25,0;-5,-2.25,0;-2,-2.25,0;-2,-1.25,0;-4,-1.25,0;-4,-2.25,0;-3,-2.25,0;-3,-1.25,0;-.433,3.2604,0;
Duplicates	ChEBI34432
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034250-0000034499/ChEBI34432.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034250-0000034499/ChEBI34432.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034250-0000034499/ChEBI34432.sdf