CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI179253 (95266)

Formula C₉H₁₂O₂

MW 152.19

InChIKey GNNUWFUVNWRCEO-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 23

Number_Heavy_Atoms 11

Number_Rings 1

Number_Bonds 23

Rotat_Bonds 4

Unbranched_Chain 4

Chiral_Centers 0

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 1.39

logP 1.9287

PSA 29.46

MR 44.13

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -67.51245

PM7_Total_Energy_ev -1857.69854

PM7_Electronic_Energy_ev -9536.06253

PM7_Dipole_Debye 1.1826

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.089

PM7_LUMO_Energy_ev 0.128

PM7_COSMO_Area_square_ang 198.77

PM7_COSMO_Volue_cubic_ang 193.89

PM7_Electron_Affinity_ev -0.128

PM7_Ionization_Energy_ev 9.089

PM7_Energy_Gap_ev 9.217

PM7_Global_Hardness_ev 4.6085

PM7_Global_Softness_ev 0.21699034392969513

PM7_Chemical_Potential_ev -4.4805

PM7_Electronigativity_ev 4.4805

PM7_Back_Donation_Energy_ev -1.152125

PM7_Electrophilicity_ev 2.178027584897472

OPENEYE_Name 2-(ethoxymethyl)phenol

SMILES c1ccc(c(c1)COCC)O

Canonical_SMILES CCOCc1ccccc1O

InChI 1/C9H12O2/c1-2-11-7-8-5-3-4-6-9(8)10/h3-6,10H,2,7H2,1H3

InChI_3D 1S/C9H12O2/c1-2-11-7-8-5-3-4-6-9(8)10/h3-6,10H,2,7H2,1H3

AuxInfo 1/0/N:7,9,1,2,3,4,8,5,6,10,11/rA:23nCCCCCCCCCOOHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s5;s7;s6;s8s9;s1;s2;s3;s4;s7;s7;s7;s8;s8;s9;s9;s10;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;4.3375,3.4925,0;1.735,2.0001,0;3.47,2.995,0;0,3.0104,0;2.6025,2.4976,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;4.0888,3.9262,0;4.5862,3.0587,0;4.7712,3.7412,0;1.4863,2.4339,0;1.9837,1.5664,0;3.7187,2.5613,0;3.2213,3.4288,0;-.433,3.2604,0;

Duplicates ChEBI179253

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179253.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179253.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179253.sdf

Formula	C₉H₁₂O₂
MW	152.19
InChIKey	GNNUWFUVNWRCEO-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	23
Number_Heavy_Atoms	11
Number_Rings	1
Number_Bonds	23
Rotat_Bonds	4
Unbranched_Chain	4
Chiral_Centers	0
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	1.39
logP	1.9287
PSA	29.46
MR	44.13
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-67.51245
PM7_Total_Energy_ev	-1857.69854
PM7_Electronic_Energy_ev	-9536.06253
PM7_Dipole_Debye	1.1826
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.089
PM7_LUMO_Energy_ev	0.128
PM7_COSMO_Area_square_ang	198.77
PM7_COSMO_Volue_cubic_ang	193.89
PM7_Electron_Affinity_ev	-0.128
PM7_Ionization_Energy_ev	9.089
PM7_Energy_Gap_ev	9.217
PM7_Global_Hardness_ev	4.6085
PM7_Global_Softness_ev	0.21699034392969513
PM7_Chemical_Potential_ev	-4.4805
PM7_Electronigativity_ev	4.4805
PM7_Back_Donation_Energy_ev	-1.152125
PM7_Electrophilicity_ev	2.178027584897472
OPENEYE_Name	2-(ethoxymethyl)phenol
SMILES	c1ccc(c(c1)COCC)O
Canonical_SMILES	CCOCc1ccccc1O
InChI	1/C9H12O2/c1-2-11-7-8-5-3-4-6-9(8)10/h3-6,10H,2,7H2,1H3
InChI_3D	1S/C9H12O2/c1-2-11-7-8-5-3-4-6-9(8)10/h3-6,10H,2,7H2,1H3
AuxInfo	1/0/N:7,9,1,2,3,4,8,5,6,10,11/rA:23nCCCCCCCCCOOHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s5;s7;s6;s8s9;s1;s2;s3;s4;s7;s7;s7;s8;s8;s9;s9;s10;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;4.3375,3.4925,0;1.735,2.0001,0;3.47,2.995,0;0,3.0104,0;2.6025,2.4976,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;4.0888,3.9262,0;4.5862,3.0587,0;4.7712,3.7412,0;1.4863,2.4339,0;1.9837,1.5664,0;3.7187,2.5613,0;3.2213,3.4288,0;-.433,3.2604,0;
Duplicates	ChEBI179253
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179253.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179253.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179253.sdf