CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI182987_s0 (97874)

Formula C₁₃H₂₀O₂

MW 208.3

InChIKey XHXDLUJJGQOZHW-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 35

Number_Heavy_Atoms 15

Number_Rings 1

Number_Bonds 35

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 2.85

logP 2.6447

PSA 29.46

MR 63.0968

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -91.97506

PM7_Total_Energy_ev -2457.7061

PM7_Electronic_Energy_ev -15413.02739

PM7_Dipole_Debye 2.35631

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.794

PM7_LUMO_Energy_ev 0.194

PM7_COSMO_Area_square_ang 268.69

PM7_COSMO_Volue_cubic_ang 286.37

PM7_Electron_Affinity_ev -0.194

PM7_Ionization_Energy_ev 8.794

PM7_Energy_Gap_ev 8.988

PM7_Global_Hardness_ev 4.494

PM7_Global_Softness_ev 0.22251891410769917

PM7_Chemical_Potential_ev -4.3

PM7_Electronigativity_ev 4.3

PM7_Back_Donation_Energy_ev -1.1235

PM7_Electrophilicity_ev 2.0571873609256786

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

SMILES c1cc(ccc1CCC(C(C)C)O)OC

Canonical_SMILES COc1ccc(cc1)CC[C@H](C(C)C)O

InChI 1/C13H20O2/c1-10(2)13(14)9-6-11-4-7-12(15-3)8-5-11/h4-5,7-8,10,13-14H,6,9H2,1-3H3

InChI_3D 1S/C13H20O2/c1-10(2)13(14)9-6-11-4-7-12(15-3)8-5-11/h4-5,7-8,10,13-14H,6,9H2,1-3H3/t13-/m1/s1

AuxInfo 1/0/N:7,8,9,1,2,10,3,4,11,12,5,6,13,14,15/E:(1,2)(4,5)(7,8)/rA:35cCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;;s5;s10;s7s8;s11s12;s13;s6s9;s1;s2;s3;s4;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s11;s11;s12;s13;s14;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;1,-4,0;0,-5,0;-.866,3.5104,0;0,-1,0;0,-2,0;0,-4,0;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;.5,-5,0;-.5,-5,0;0,-5.5,0;-1.116,3.0774,0;-.616,3.9434,0;-1.299,3.7604,0;.5,-1,0;-.5,-1,0;.5,-2,0;-.5,-2,0;-.5,-4,0;.5,-3,0;-1.25,-2.567,0;

Duplicates ChEBI182987_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182750-0000182999/ChEBI182987_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182750-0000182999/ChEBI182987_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182750-0000182999/ChEBI182987_s0.sdf

Formula	C₁₃H₂₀O₂
MW	208.3
InChIKey	XHXDLUJJGQOZHW-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	35
Number_Heavy_Atoms	15
Number_Rings	1
Number_Bonds	35
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	2.85
logP	2.6447
PSA	29.46
MR	63.0968
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-91.97506
PM7_Total_Energy_ev	-2457.7061
PM7_Electronic_Energy_ev	-15413.02739
PM7_Dipole_Debye	2.35631
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.794
PM7_LUMO_Energy_ev	0.194
PM7_COSMO_Area_square_ang	268.69
PM7_COSMO_Volue_cubic_ang	286.37
PM7_Electron_Affinity_ev	-0.194
PM7_Ionization_Energy_ev	8.794
PM7_Energy_Gap_ev	8.988
PM7_Global_Hardness_ev	4.494
PM7_Global_Softness_ev	0.22251891410769917
PM7_Chemical_Potential_ev	-4.3
PM7_Electronigativity_ev	4.3
PM7_Back_Donation_Energy_ev	-1.1235
PM7_Electrophilicity_ev	2.0571873609256786
OPENEYE_Name	(3~{R})-1-(4-methoxyphenyl)-4-methyl-pentan-3-ol
SMILES	c1cc(ccc1CCC(C(C)C)O)OC
Canonical_SMILES	COc1ccc(cc1)CC[C@H](C(C)C)O
InChI	1/C13H20O2/c1-10(2)13(14)9-6-11-4-7-12(15-3)8-5-11/h4-5,7-8,10,13-14H,6,9H2,1-3H3
InChI_3D	1S/C13H20O2/c1-10(2)13(14)9-6-11-4-7-12(15-3)8-5-11/h4-5,7-8,10,13-14H,6,9H2,1-3H3/t13-/m1/s1
AuxInfo	1/0/N:7,8,9,1,2,10,3,4,11,12,5,6,13,14,15/E:(1,2)(4,5)(7,8)/rA:35cCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;;s5;s10;s7s8;s11s12;s13;s6s9;s1;s2;s3;s4;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s11;s11;s12;s13;s14;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;1,-4,0;0,-5,0;-.866,3.5104,0;0,-1,0;0,-2,0;0,-4,0;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;.5,-5,0;-.5,-5,0;0,-5.5,0;-1.116,3.0774,0;-.616,3.9434,0;-1.299,3.7604,0;.5,-1,0;-.5,-1,0;.5,-2,0;-.5,-2,0;-.5,-4,0;.5,-3,0;-1.25,-2.567,0;
Duplicates	ChEBI182987_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182750-0000182999/ChEBI182987_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182750-0000182999/ChEBI182987_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182750-0000182999/ChEBI182987_s0.sdf