CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI179252 (95265)

Formula C₉H₁₂O₂

MW 152.19

InChIKey CHWNEIVBYREQRF-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 3

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 2

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 1.81

logP 1.9632

PSA 29.46

MR 44.73

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -68.11609

PM7_Total_Energy_ev -1857.71089

PM7_Electronic_Energy_ev -9695.20838

PM7_Dipole_Debye 1.94472

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.501

PM7_LUMO_Energy_ev 0.112

PM7_COSMO_Area_square_ang 194.94

PM7_COSMO_Volue_cubic_ang 195.02

PM7_Electron_Affinity_ev -0.112

PM7_Ionization_Energy_ev 8.501

PM7_Energy_Gap_ev 8.613

PM7_Global_Hardness_ev 4.3065

PM7_Global_Softness_ev 0.2322071287588529

PM7_Chemical_Potential_ev -4.1945

PM7_Electronigativity_ev 4.1945

PM7_Back_Donation_Energy_ev -1.076625

PM7_Electrophilicity_ev 2.0427064031115756

OPENEYE_Name 4-ethyl-2-methoxy-phenol

SMILES c1cc(c(cc1CC)OC)O

Canonical_SMILES CCc1ccc(c(c1)OC)O

InChI 1/C9H12O2/c1-3-7-4-5-8(10)9(6-7)11-2/h4-6,10H,3H2,1-2H3

InChI_3D 1S/C9H12O2/c1-3-7-4-5-8(10)9(6-7)11-2/h4-6,10H,3H2,1-2H3

AuxInfo 1/0/N:7,8,9,1,2,3,4,5,6,10,11/rA:23nCCCCCCCCCOOHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;;;s4s7;s5;s6s8;s1;s2;s3;s7;s7;s7;s8;s8;s8;s9;s9;s10;/rC:;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;-.8675,1.5027,0;0,2.0104,0;1.2315,-.8691,0;.866,3.5104,0;1.7328,-.0038,0;-1.735,2.0001,0;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3012,1.7514,0;1.6642,-1.1197,0;.7989,-.6184,0;.9809,-1.3017,0;1.116,3.0774,0;1.299,3.7604,0;.616,3.9434,0;2.1654,-.2544,0;1.9834,.4289,0;-2.1673,1.7489,0;

Duplicates ChEBI179252

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179252.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179252.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179252.sdf

Formula	C₉H₁₂O₂
MW	152.19
InChIKey	CHWNEIVBYREQRF-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	3
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	2
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	1.81
logP	1.9632
PSA	29.46
MR	44.73
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-68.11609
PM7_Total_Energy_ev	-1857.71089
PM7_Electronic_Energy_ev	-9695.20838
PM7_Dipole_Debye	1.94472
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.501
PM7_LUMO_Energy_ev	0.112
PM7_COSMO_Area_square_ang	194.94
PM7_COSMO_Volue_cubic_ang	195.02
PM7_Electron_Affinity_ev	-0.112
PM7_Ionization_Energy_ev	8.501
PM7_Energy_Gap_ev	8.613
PM7_Global_Hardness_ev	4.3065
PM7_Global_Softness_ev	0.2322071287588529
PM7_Chemical_Potential_ev	-4.1945
PM7_Electronigativity_ev	4.1945
PM7_Back_Donation_Energy_ev	-1.076625
PM7_Electrophilicity_ev	2.0427064031115756
OPENEYE_Name	4-ethyl-2-methoxy-phenol
SMILES	c1cc(c(cc1CC)OC)O
Canonical_SMILES	CCc1ccc(c(c1)OC)O
InChI	1/C9H12O2/c1-3-7-4-5-8(10)9(6-7)11-2/h4-6,10H,3H2,1-2H3
InChI_3D	1S/C9H12O2/c1-3-7-4-5-8(10)9(6-7)11-2/h4-6,10H,3H2,1-2H3
AuxInfo	1/0/N:7,8,9,1,2,3,4,5,6,10,11/rA:23nCCCCCCCCCOOHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;;;s4s7;s5;s6s8;s1;s2;s3;s7;s7;s7;s8;s8;s8;s9;s9;s10;/rC:;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;-.8675,1.5027,0;0,2.0104,0;1.2315,-.8691,0;.866,3.5104,0;1.7328,-.0038,0;-1.735,2.0001,0;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3012,1.7514,0;1.6642,-1.1197,0;.7989,-.6184,0;.9809,-1.3017,0;1.116,3.0774,0;1.299,3.7604,0;.616,3.9434,0;2.1654,-.2544,0;1.9834,.4289,0;-2.1673,1.7489,0;
Duplicates	ChEBI179252
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179252.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179252.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179252.sdf