CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI191580_s0 (105366)

Formula C₁₂H₁₈O₂

MW 194.27

InChIKey CBRGLZAWGGVVLG-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 32

Number_Heavy_Atoms 14

Number_Rings 1

Number_Bonds 32

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 2

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 2.6

logP 2.3987

PSA 29.46

MR 58.2898

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -86.40414

PM7_Total_Energy_ev -2307.71466

PM7_Electronic_Energy_ev -14059.79601

PM7_Dipole_Debye 1.08102

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.737

PM7_LUMO_Energy_ev 0.269

PM7_COSMO_Area_square_ang 248.21

PM7_COSMO_Volue_cubic_ang 263.83

PM7_Electron_Affinity_ev -0.269

PM7_Ionization_Energy_ev 8.737

PM7_Energy_Gap_ev 9.006

PM7_Global_Hardness_ev 4.503

PM7_Global_Softness_ev 0.22207417277370642

PM7_Chemical_Potential_ev -4.234

PM7_Electronigativity_ev 4.234

PM7_Back_Donation_Energy_ev -1.12575

PM7_Electrophilicity_ev 1.9905347546080392

OPENEYE_Name (3~{R})-1-(4-methoxyphenyl)pentan-3-ol

SMILES c1cc(ccc1CCC(CC)O)OC

Canonical_SMILES CC[C@H](CCc1ccc(cc1)OC)O

InChI 1/C12H18O2/c1-3-11(13)7-4-10-5-8-12(14-2)9-6-10/h5-6,8-9,11,13H,3-4,7H2,1-2H3

InChI_3D 1S/C12H18O2/c1-3-11(13)7-4-10-5-8-12(14-2)9-6-10/h5-6,8-9,11,13H,3-4,7H2,1-2H3/t11-/m1/s1

AuxInfo 1/0/N:7,8,10,9,1,2,11,3,4,5,12,6,13,14/E:(5,6)(8,9)/rA:32cCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;s5;s7;s9;s10s11;s12;s6s8;s1;s2;s3;s4;s7;s7;s7;s8;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;1,-4,0;-.866,3.5104,0;0,-1,0;0,-4,0;0,-2,0;0,-3,0;-1,-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;-1.116,3.0774,0;-.616,3.9434,0;-1.299,3.7604,0;.5,-1,0;-.5,-1,0;-.5,-4,0;0,-4.5,0;.5,-2,0;-.5,-2,0;.5,-3,0;-1.25,-3.433,0;

Duplicates ChEBI191580_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191580_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191580_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191580_s0.sdf

Formula	C₁₂H₁₈O₂
MW	194.27
InChIKey	CBRGLZAWGGVVLG-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	32
Number_Heavy_Atoms	14
Number_Rings	1
Number_Bonds	32
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	2
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	2.6
logP	2.3987
PSA	29.46
MR	58.2898
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-86.40414
PM7_Total_Energy_ev	-2307.71466
PM7_Electronic_Energy_ev	-14059.79601
PM7_Dipole_Debye	1.08102
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.737
PM7_LUMO_Energy_ev	0.269
PM7_COSMO_Area_square_ang	248.21
PM7_COSMO_Volue_cubic_ang	263.83
PM7_Electron_Affinity_ev	-0.269
PM7_Ionization_Energy_ev	8.737
PM7_Energy_Gap_ev	9.006
PM7_Global_Hardness_ev	4.503
PM7_Global_Softness_ev	0.22207417277370642
PM7_Chemical_Potential_ev	-4.234
PM7_Electronigativity_ev	4.234
PM7_Back_Donation_Energy_ev	-1.12575
PM7_Electrophilicity_ev	1.9905347546080392
OPENEYE_Name	(3~{R})-1-(4-methoxyphenyl)pentan-3-ol
SMILES	c1cc(ccc1CCC(CC)O)OC
Canonical_SMILES	CC[C@H](CCc1ccc(cc1)OC)O
InChI	1/C12H18O2/c1-3-11(13)7-4-10-5-8-12(14-2)9-6-10/h5-6,8-9,11,13H,3-4,7H2,1-2H3
InChI_3D	1S/C12H18O2/c1-3-11(13)7-4-10-5-8-12(14-2)9-6-10/h5-6,8-9,11,13H,3-4,7H2,1-2H3/t11-/m1/s1
AuxInfo	1/0/N:7,8,10,9,1,2,11,3,4,5,12,6,13,14/E:(5,6)(8,9)/rA:32cCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;s5;s7;s9;s10s11;s12;s6s8;s1;s2;s3;s4;s7;s7;s7;s8;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;1,-4,0;-.866,3.5104,0;0,-1,0;0,-4,0;0,-2,0;0,-3,0;-1,-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;-1.116,3.0774,0;-.616,3.9434,0;-1.299,3.7604,0;.5,-1,0;-.5,-1,0;-.5,-4,0;0,-4.5,0;.5,-2,0;-.5,-2,0;.5,-3,0;-1.25,-3.433,0;
Duplicates	ChEBI191580_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191580_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191580_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191580_s0.sdf