CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI179568 (95539)

Formula C₁₀H₁₄O₃

MW 182.22

InChIKey PJWDIHUFLXQRFF-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 4

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 1.89

logP 1.9718

PSA 38.69

MR 51.222

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -103.54169

PM7_Total_Energy_ev -2302.45237

PM7_Electronic_Energy_ev -13016.86984

PM7_Dipole_Debye 3.34947

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.382

PM7_LUMO_Energy_ev 0.288

PM7_COSMO_Area_square_ang 221.91

PM7_COSMO_Volue_cubic_ang 226.17

PM7_Electron_Affinity_ev -0.288

PM7_Ionization_Energy_ev 8.382

PM7_Energy_Gap_ev 8.67

PM7_Global_Hardness_ev 4.335

PM7_Global_Softness_ev 0.2306805074971165

PM7_Chemical_Potential_ev -4.047

PM7_Electronigativity_ev 4.047

PM7_Back_Donation_Energy_ev -1.08375

PM7_Electrophilicity_ev 1.8890667820069205

OPENEYE_Name 4-ethyl-2,6-dimethoxy-phenol

SMILES c1c(cc(c(c1OC)O)OC)CC

Canonical_SMILES CCc1cc(OC)c(c(c1)OC)O

InChI 1/C10H14O3/c1-4-7-5-8(12-2)10(11)9(6-7)13-3/h5-6,11H,4H2,1-3H3

InChI_3D 1S/C10H14O3/c1-4-7-5-8(12-2)10(11)9(6-7)13-3/h5-6,11H,4H2,1-3H3

AuxInfo 1/0/N:7,8,9,10,1,2,3,4,5,6,11,12,13/E:(2,3)(5,6)(8,9)(12,13)/rA:27nCCCCCCCCCCOOOHHHHHHHHHHHHHH/rB:;d1s2;s1;d2;d4s5;;;;s3s7;s6;s4s8;s5s9;s1;s2;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s11;/rC:-.8675,.4975,0;.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;0,-2,0;-2.3886,3.3732,0;1.7379,3.0001,0;0,-1,0;0,3.0104,0;-2.3856,2.3732,0;1.735,2.0001,0;-1.3001,.2469,0;1.3001,.2469,0;.5,-2,0;-.5,-2,0;0,-2.5,0;-1.8886,3.3747,0;-2.8886,3.3717,0;-2.39,3.8732,0;1.2379,3.0016,0;1.7394,3.5001,0;2.2379,2.9987,0;-.5,-1,0;.5,-1,0;-.433,3.2604,0;

Duplicates ChEBI179568

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179568.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179568.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179568.sdf

Formula	C₁₀H₁₄O₃
MW	182.22
InChIKey	PJWDIHUFLXQRFF-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	4
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	1.89
logP	1.9718
PSA	38.69
MR	51.222
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-103.54169
PM7_Total_Energy_ev	-2302.45237
PM7_Electronic_Energy_ev	-13016.86984
PM7_Dipole_Debye	3.34947
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.382
PM7_LUMO_Energy_ev	0.288
PM7_COSMO_Area_square_ang	221.91
PM7_COSMO_Volue_cubic_ang	226.17
PM7_Electron_Affinity_ev	-0.288
PM7_Ionization_Energy_ev	8.382
PM7_Energy_Gap_ev	8.67
PM7_Global_Hardness_ev	4.335
PM7_Global_Softness_ev	0.2306805074971165
PM7_Chemical_Potential_ev	-4.047
PM7_Electronigativity_ev	4.047
PM7_Back_Donation_Energy_ev	-1.08375
PM7_Electrophilicity_ev	1.8890667820069205
OPENEYE_Name	4-ethyl-2,6-dimethoxy-phenol
SMILES	c1c(cc(c(c1OC)O)OC)CC
Canonical_SMILES	CCc1cc(OC)c(c(c1)OC)O
InChI	1/C10H14O3/c1-4-7-5-8(12-2)10(11)9(6-7)13-3/h5-6,11H,4H2,1-3H3
InChI_3D	1S/C10H14O3/c1-4-7-5-8(12-2)10(11)9(6-7)13-3/h5-6,11H,4H2,1-3H3
AuxInfo	1/0/N:7,8,9,10,1,2,3,4,5,6,11,12,13/E:(2,3)(5,6)(8,9)(12,13)/rA:27nCCCCCCCCCCOOOHHHHHHHHHHHHHH/rB:;d1s2;s1;d2;d4s5;;;;s3s7;s6;s4s8;s5s9;s1;s2;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s11;/rC:-.8675,.4975,0;.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;0,-2,0;-2.3886,3.3732,0;1.7379,3.0001,0;0,-1,0;0,3.0104,0;-2.3856,2.3732,0;1.735,2.0001,0;-1.3001,.2469,0;1.3001,.2469,0;.5,-2,0;-.5,-2,0;0,-2.5,0;-1.8886,3.3747,0;-2.8886,3.3717,0;-2.39,3.8732,0;1.2379,3.0016,0;1.7394,3.5001,0;2.2379,2.9987,0;-.5,-1,0;.5,-1,0;-.433,3.2604,0;
Duplicates	ChEBI179568
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179568.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179568.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179568.sdf