CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI4559 (1815)

Formula C₁₀H₁₄O₃

MW 182.22

InChIKey MWOMNLDJNQWJMK-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 27

Number_Heavy_Atoms 13

Number_Rings 1

Number_Bonds 27

Rotat_Bonds 6

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 3

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 0.91

logP 1.3257

PSA 49.69

MR 50.6988

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -110.19858

PM7_Total_Energy_ev -2302.77882

PM7_Electronic_Energy_ev -12547.36258

PM7_Dipole_Debye 2.92886

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.578

PM7_LUMO_Energy_ev 0.033

PM7_COSMO_Area_square_ang 226.33

PM7_COSMO_Volue_cubic_ang 228.73

PM7_Electron_Affinity_ev -0.033

PM7_Ionization_Energy_ev 8.578

PM7_Energy_Gap_ev 8.611

PM7_Global_Hardness_ev 4.3055

PM7_Global_Softness_ev 0.23226106143305075

PM7_Chemical_Potential_ev -4.2725

PM7_Electronigativity_ev 4.2725

PM7_Back_Donation_Energy_ev -1.076375

PM7_Electrophilicity_ev 2.11987646614795

OPENEYE_Name 4-(3-hydroxypropyl)-2-methoxy-phenol

SMILES c1cc(c(cc1CCCO)OC)O

Canonical_SMILES OCCCc1ccc(c(c1)OC)O

InChI 1/C10H14O3/c1-13-10-7-8(3-2-6-11)4-5-9(10)12/h4-5,7,11-12H,2-3,6H2,1H3

InChI_3D 1S/C10H14O3/c1-13-10-7-8(3-2-6-11)4-5-9(10)12/h4-5,7,11-12H,2-3,6H2,1H3

AuxInfo 1/0/N:7,9,8,1,2,10,3,4,5,6,12,11,13/rA:27nCCCCCCCCCCOOOHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;;s4;s8;s9;s5;s10;s6s7;s1;s2;s3;s7;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;/rC:;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;-.8675,1.5027,0;0,2.0104,0;.866,3.5104,0;1.7328,-.0038,0;2.5981,-.505,0;3.4634,-1.0063,0;-1.735,2.0001,0;4.3287,-1.5075,0;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3012,1.7514,0;1.116,3.0774,0;1.299,3.7604,0;.616,3.9434,0;1.9834,.4289,0;1.4822,-.4364,0;2.8487,-.0724,0;2.3475,-.9377,0;3.714,-.5736,0;3.2128,-1.4389,0;-2.1673,1.7489,0;4.7621,-1.2582,0;

Duplicates ChEBI4559

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/ChEBI4559.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/ChEBI4559.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/ChEBI4559.sdf

Formula	C₁₀H₁₄O₃
MW	182.22
InChIKey	MWOMNLDJNQWJMK-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	27
Number_Heavy_Atoms	13
Number_Rings	1
Number_Bonds	27
Rotat_Bonds	6
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	3
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	0.91
logP	1.3257
PSA	49.69
MR	50.6988
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-110.19858
PM7_Total_Energy_ev	-2302.77882
PM7_Electronic_Energy_ev	-12547.36258
PM7_Dipole_Debye	2.92886
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.578
PM7_LUMO_Energy_ev	0.033
PM7_COSMO_Area_square_ang	226.33
PM7_COSMO_Volue_cubic_ang	228.73
PM7_Electron_Affinity_ev	-0.033
PM7_Ionization_Energy_ev	8.578
PM7_Energy_Gap_ev	8.611
PM7_Global_Hardness_ev	4.3055
PM7_Global_Softness_ev	0.23226106143305075
PM7_Chemical_Potential_ev	-4.2725
PM7_Electronigativity_ev	4.2725
PM7_Back_Donation_Energy_ev	-1.076375
PM7_Electrophilicity_ev	2.11987646614795
OPENEYE_Name	4-(3-hydroxypropyl)-2-methoxy-phenol
SMILES	c1cc(c(cc1CCCO)OC)O
Canonical_SMILES	OCCCc1ccc(c(c1)OC)O
InChI	1/C10H14O3/c1-13-10-7-8(3-2-6-11)4-5-9(10)12/h4-5,7,11-12H,2-3,6H2,1H3
InChI_3D	1S/C10H14O3/c1-13-10-7-8(3-2-6-11)4-5-9(10)12/h4-5,7,11-12H,2-3,6H2,1H3
AuxInfo	1/0/N:7,9,8,1,2,10,3,4,5,6,12,11,13/rA:27nCCCCCCCCCCOOOHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;;s4;s8;s9;s5;s10;s6s7;s1;s2;s3;s7;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;/rC:;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;-.8675,1.5027,0;0,2.0104,0;.866,3.5104,0;1.7328,-.0038,0;2.5981,-.505,0;3.4634,-1.0063,0;-1.735,2.0001,0;4.3287,-1.5075,0;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3012,1.7514,0;1.116,3.0774,0;1.299,3.7604,0;.616,3.9434,0;1.9834,.4289,0;1.4822,-.4364,0;2.8487,-.0724,0;2.3475,-.9377,0;3.714,-.5736,0;3.2128,-1.4389,0;-2.1673,1.7489,0;4.7621,-1.2582,0;
Duplicates	ChEBI4559
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/ChEBI4559.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/ChEBI4559.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/ChEBI4559.sdf