CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI195221 (108389)

Formula C₁₂H₁₈O₃

MW 210.27

InChIKey PTXJXZCRKMFHHW-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 33

Number_Heavy_Atoms 15

Number_Rings 1

Number_Bonds 33

Rotat_Bonds 8

Unbranched_Chain 4

Chiral_Centers 1

ONatoms 3

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 1.77

logP 2.1081

PSA 60.69

MR 59.9486

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -133.29549

PM7_Total_Energy_ev -2603.11325

PM7_Electronic_Energy_ev -16321.7732

PM7_Dipole_Debye 3.49539

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.297

PM7_LUMO_Energy_ev -0.186

PM7_COSMO_Area_square_ang 251.34

PM7_COSMO_Volue_cubic_ang 267.46

PM7_Electron_Affinity_ev 0.186

PM7_Ionization_Energy_ev 9.297

PM7_Energy_Gap_ev 9.111

PM7_Global_Hardness_ev 4.5555

PM7_Global_Softness_ev 0.21951487213258697

PM7_Chemical_Potential_ev -4.7415

PM7_Electronigativity_ev 4.7415

PM7_Back_Donation_Energy_ev -1.138875

PM7_Electrophilicity_ev 2.4675471682581493

OPENEYE_Name 2-(hydroxymethyl)-3-[(1~{S})-1-hydroxypentyl]phenol

SMILES c1cc(c(c(c1)O)CO)C(CCCC)O

Canonical_SMILES CCCC[C@@H](c1cccc(c1CO)O)O

InChI 1/C12H18O3/c1-2-3-6-11(14)9-5-4-7-12(15)10(9)8-13/h4-5,7,11,13-15H,2-3,6,8H2,1H3

InChI_3D 1S/C12H18O3/c1-2-3-6-11(14)9-5-4-7-12(15)10(9)8-13/h4-5,7,11,13-15H,2-3,6,8H2,1H3/t11-/m0/s1

AuxInfo 1/0/N:7,9,10,1,2,11,3,8,4,5,12,6,14,15,13/rA:33cCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d4;d3s5;;s5;s7;s9;s10;s4s11;s6;s8;s12;s1;s2;s3;s7;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s14;s15;/rC:-.8675,.4975,0;;-.8675,1.5027,0;.8675,.4975,0;.8675,1.5027,0;0,2.0104,0;5.194,-2.0088,0;1.735,2.0001,0;4.3287,-1.5075,0;3.4634,-1.0063,0;2.5981,-.505,0;1.7328,-.0038,0;0,3.0104,0;2.6025,2.4976,0;1.2315,-.8691,0;-1.3001,.2469,0;0,-.5,0;-1.3012,1.7514,0;5.4446,-1.5761,0;4.9434,-2.4414,0;5.6266,-2.2594,0;1.4863,2.4339,0;1.9837,1.5664,0;4.5793,-1.0749,0;4.0781,-1.9402,0;3.714,-.5736,0;3.2128,-1.4389,0;2.8487,-.0724,0;2.3475,-.9377,0;1.9834,.4289,0;-.433,3.2604,0;2.604,2.9976,0;1.4809,-1.3024,0;

Duplicates ChEBI195221

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195221.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195221.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195221.sdf

Formula	C₁₂H₁₈O₃
MW	210.27
InChIKey	PTXJXZCRKMFHHW-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	33
Number_Heavy_Atoms	15
Number_Rings	1
Number_Bonds	33
Rotat_Bonds	8
Unbranched_Chain	4
Chiral_Centers	1
ONatoms	3
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	1.77
logP	2.1081
PSA	60.69
MR	59.9486
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-133.29549
PM7_Total_Energy_ev	-2603.11325
PM7_Electronic_Energy_ev	-16321.7732
PM7_Dipole_Debye	3.49539
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.297
PM7_LUMO_Energy_ev	-0.186
PM7_COSMO_Area_square_ang	251.34
PM7_COSMO_Volue_cubic_ang	267.46
PM7_Electron_Affinity_ev	0.186
PM7_Ionization_Energy_ev	9.297
PM7_Energy_Gap_ev	9.111
PM7_Global_Hardness_ev	4.5555
PM7_Global_Softness_ev	0.21951487213258697
PM7_Chemical_Potential_ev	-4.7415
PM7_Electronigativity_ev	4.7415
PM7_Back_Donation_Energy_ev	-1.138875
PM7_Electrophilicity_ev	2.4675471682581493
OPENEYE_Name	2-(hydroxymethyl)-3-[(1~{S})-1-hydroxypentyl]phenol
SMILES	c1cc(c(c(c1)O)CO)C(CCCC)O
Canonical_SMILES	CCCC[C@@H](c1cccc(c1CO)O)O
InChI	1/C12H18O3/c1-2-3-6-11(14)9-5-4-7-12(15)10(9)8-13/h4-5,7,11,13-15H,2-3,6,8H2,1H3
InChI_3D	1S/C12H18O3/c1-2-3-6-11(14)9-5-4-7-12(15)10(9)8-13/h4-5,7,11,13-15H,2-3,6,8H2,1H3/t11-/m0/s1
AuxInfo	1/0/N:7,9,10,1,2,11,3,8,4,5,12,6,14,15,13/rA:33cCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d4;d3s5;;s5;s7;s9;s10;s4s11;s6;s8;s12;s1;s2;s3;s7;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s14;s15;/rC:-.8675,.4975,0;;-.8675,1.5027,0;.8675,.4975,0;.8675,1.5027,0;0,2.0104,0;5.194,-2.0088,0;1.735,2.0001,0;4.3287,-1.5075,0;3.4634,-1.0063,0;2.5981,-.505,0;1.7328,-.0038,0;0,3.0104,0;2.6025,2.4976,0;1.2315,-.8691,0;-1.3001,.2469,0;0,-.5,0;-1.3012,1.7514,0;5.4446,-1.5761,0;4.9434,-2.4414,0;5.6266,-2.2594,0;1.4863,2.4339,0;1.9837,1.5664,0;4.5793,-1.0749,0;4.0781,-1.9402,0;3.714,-.5736,0;3.2128,-1.4389,0;2.8487,-.0724,0;2.3475,-.9377,0;1.9834,.4289,0;-.433,3.2604,0;2.604,2.9976,0;1.4809,-1.3024,0;
Duplicates	ChEBI195221
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195221.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195221.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195221.sdf