CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI179248 (95261)

Formula C₉H₁₂O₂

MW 152.19

InChIKey UWQZVUQKBWZNLN-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 -67.60967

PM7_Total_Energy_ev -1857.70726

PM7_Electronic_Energy_ev -9388.32137

PM7_Dipole_Debye 1.92729

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.022

PM7_LUMO_Energy_ev 0.074

PM7_COSMO_Area_square_ang 200.32

PM7_COSMO_Volue_cubic_ang 195.08

PM7_Electron_Affinity_ev -0.074

PM7_Ionization_Energy_ev 9.022

PM7_Energy_Gap_ev 9.096

PM7_Global_Hardness_ev 4.548

PM7_Global_Softness_ev 0.2198768689533861

PM7_Chemical_Potential_ev -4.474

PM7_Electronigativity_ev 4.474

PM7_Back_Donation_Energy_ev -1.137

PM7_Electrophilicity_ev 2.2006020228671943

OPENEYE_Name 4-(ethoxymethyl)phenol

SMILES c1cc(ccc1COCC)O

Canonical_SMILES CCOCc1ccc(cc1)O

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

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

AuxInfo 1/0/N:7,9,1,2,3,4,8,5,6,10,11/E:(3,4)(5,6)/rA:23nCCCCCCCCCOOHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;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;-3,-1,0;0,-1,0;-2,-1,0;0,3.0104,0;-1,-1,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-3,-1.5,0;-3,-.5,0;-3.5,-1,0;0,-1.5,0;.5,-1,0;-2,-.5,0;-2,-1.5,0;-.433,3.2604,0;

Duplicates ChEBI179248

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179000-0000179249/ChEBI179248.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179000-0000179249/ChEBI179248.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179000-0000179249/ChEBI179248.sdf

Formula	C₉H₁₂O₂
MW	152.19
InChIKey	UWQZVUQKBWZNLN-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	-67.60967
PM7_Total_Energy_ev	-1857.70726
PM7_Electronic_Energy_ev	-9388.32137
PM7_Dipole_Debye	1.92729
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.022
PM7_LUMO_Energy_ev	0.074
PM7_COSMO_Area_square_ang	200.32
PM7_COSMO_Volue_cubic_ang	195.08
PM7_Electron_Affinity_ev	-0.074
PM7_Ionization_Energy_ev	9.022
PM7_Energy_Gap_ev	9.096
PM7_Global_Hardness_ev	4.548
PM7_Global_Softness_ev	0.2198768689533861
PM7_Chemical_Potential_ev	-4.474
PM7_Electronigativity_ev	4.474
PM7_Back_Donation_Energy_ev	-1.137
PM7_Electrophilicity_ev	2.2006020228671943
OPENEYE_Name	4-(ethoxymethyl)phenol
SMILES	c1cc(ccc1COCC)O
Canonical_SMILES	CCOCc1ccc(cc1)O
InChI	1/C9H12O2/c1-2-11-7-8-3-5-9(10)6-4-8/h3-6,10H,2,7H2,1H3
InChI_3D	1S/C9H12O2/c1-2-11-7-8-3-5-9(10)6-4-8/h3-6,10H,2,7H2,1H3
AuxInfo	1/0/N:7,9,1,2,3,4,8,5,6,10,11/E:(3,4)(5,6)/rA:23nCCCCCCCCCOOHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;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;-3,-1,0;0,-1,0;-2,-1,0;0,3.0104,0;-1,-1,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-3,-1.5,0;-3,-.5,0;-3.5,-1,0;0,-1.5,0;.5,-1,0;-2,-.5,0;-2,-1.5,0;-.433,3.2604,0;
Duplicates	ChEBI179248
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179000-0000179249/ChEBI179248.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179000-0000179249/ChEBI179248.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179000-0000179249/ChEBI179248.sdf