CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI179564 (95535)

Formula C₁₀H₁₄O₃

MW 182.22

InChIKey FNEWGEWRECZWQM-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 5

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 1.47

logP 1.9373

PSA 38.69

MR 50.622

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -102.23833

PM7_Total_Energy_ev -2302.43787

PM7_Electronic_Energy_ev -12650.57883

PM7_Dipole_Debye 0.69999

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.555

PM7_LUMO_Energy_ev 0.091

PM7_COSMO_Area_square_ang 226.48

PM7_COSMO_Volue_cubic_ang 226.31

PM7_Electron_Affinity_ev -0.091

PM7_Ionization_Energy_ev 8.555

PM7_Energy_Gap_ev 8.646

PM7_Global_Hardness_ev 4.323

PM7_Global_Softness_ev 0.2313208420078649

PM7_Chemical_Potential_ev -4.232

PM7_Electronigativity_ev 4.232

PM7_Back_Donation_Energy_ev -1.08075

PM7_Electrophilicity_ev 2.0714577839463337

OPENEYE_Name 2-ethoxy-4-(methoxymethyl)phenol

SMILES c1cc(c(cc1COC)OCC)O

Canonical_SMILES COCc1ccc(c(c1)OCC)O

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

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

AuxInfo 1/0/N:7,8,10,1,2,3,9,4,5,6,11,13,12/rA:27nCCCCCCCCCCOOOHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;;;s4;s7;s5;s6s10;s8s9;s1;s2;s3;s7;s7;s7;s8;s8;s8;s9;s9;s10;s10;s11;/rC:;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;-.8675,1.5027,0;0,2.0104,0;1.7321,4.0104,0;3.4634,-1.0063,0;1.7328,-.0038,0;.866,3.5104,0;-1.735,2.0001,0;0,3.0104,0;2.5981,-.505,0;0,-.5,0;-1.3001,.2469,0;1.3012,1.7514,0;1.9821,3.5774,0;1.4821,4.4434,0;2.1651,4.2604,0;3.714,-.5736,0;3.2128,-1.4389,0;3.896,-1.2569,0;1.9834,.4289,0;1.4822,-.4364,0;.616,3.9434,0;1.116,3.0774,0;-2.1673,1.7489,0;

Duplicates ChEBI179564

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179564.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179564.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179564.sdf

Formula	C₁₀H₁₄O₃
MW	182.22
InChIKey	FNEWGEWRECZWQM-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	5
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	1.47
logP	1.9373
PSA	38.69
MR	50.622
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-102.23833
PM7_Total_Energy_ev	-2302.43787
PM7_Electronic_Energy_ev	-12650.57883
PM7_Dipole_Debye	0.69999
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.555
PM7_LUMO_Energy_ev	0.091
PM7_COSMO_Area_square_ang	226.48
PM7_COSMO_Volue_cubic_ang	226.31
PM7_Electron_Affinity_ev	-0.091
PM7_Ionization_Energy_ev	8.555
PM7_Energy_Gap_ev	8.646
PM7_Global_Hardness_ev	4.323
PM7_Global_Softness_ev	0.2313208420078649
PM7_Chemical_Potential_ev	-4.232
PM7_Electronigativity_ev	4.232
PM7_Back_Donation_Energy_ev	-1.08075
PM7_Electrophilicity_ev	2.0714577839463337
OPENEYE_Name	2-ethoxy-4-(methoxymethyl)phenol
SMILES	c1cc(c(cc1COC)OCC)O
Canonical_SMILES	COCc1ccc(c(c1)OCC)O
InChI	1/C10H14O3/c1-3-13-10-6-8(7-12-2)4-5-9(10)11/h4-6,11H,3,7H2,1-2H3
InChI_3D	1S/C10H14O3/c1-3-13-10-6-8(7-12-2)4-5-9(10)11/h4-6,11H,3,7H2,1-2H3
AuxInfo	1/0/N:7,8,10,1,2,3,9,4,5,6,11,13,12/rA:27nCCCCCCCCCCOOOHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;;;s4;s7;s5;s6s10;s8s9;s1;s2;s3;s7;s7;s7;s8;s8;s8;s9;s9;s10;s10;s11;/rC:;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;-.8675,1.5027,0;0,2.0104,0;1.7321,4.0104,0;3.4634,-1.0063,0;1.7328,-.0038,0;.866,3.5104,0;-1.735,2.0001,0;0,3.0104,0;2.5981,-.505,0;0,-.5,0;-1.3001,.2469,0;1.3012,1.7514,0;1.9821,3.5774,0;1.4821,4.4434,0;2.1651,4.2604,0;3.714,-.5736,0;3.2128,-1.4389,0;3.896,-1.2569,0;1.9834,.4289,0;1.4822,-.4364,0;.616,3.9434,0;1.116,3.0774,0;-2.1673,1.7489,0;
Duplicates	ChEBI179564
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179564.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179564.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179564.sdf