CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI36648 (11928)

Formula C₉H₉O₃

MW 165.17

InChIKey DTFQMPQJMDEWKJ-RWICXCSPNA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 22

Number_Heavy_Atoms 12

Number_Rings 1

Number_Bonds 22

Rotat_Bonds 4

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 1.93

logP 1.7835

PSA 46.53

MR 44.7003

ABS 0.85

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -137.76788

PM7_Total_Energy_ev -2114.27221

PM7_Electronic_Energy_ev -10358.03313

PM7_Dipole_Debye 15.93074

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -4.833

PM7_LUMO_Energy_ev 3.492

PM7_COSMO_Area_square_ang 199.16

PM7_COSMO_Volue_cubic_ang 196.15

PM7_Electron_Affinity_ev -3.492

PM7_Ionization_Energy_ev 4.833

PM7_Energy_Gap_ev 8.325

PM7_Global_Hardness_ev 4.1625

PM7_Global_Softness_ev 0.24024024024024024

PM7_Chemical_Potential_ev -0.6705

PM7_Electronigativity_ev 0.6705

PM7_Back_Donation_Energy_ev -1.040625

PM7_Electrophilicity_ev 0.05400243243243243

OPENEYE_Name 3-ethoxybenzoate

SMILES c1cc(cc(c1)OCC)C(=O)[O-]

Canonical_SMILES CCOc1cccc(c1)C(=O)O

InChI 1/C9H10O3/c1-2-12-8-5-3-4-7(6-8)9(10)11/h3-6H,2H2,1H3,(H,10,11)/p-1/fC9H9O3/q-1

InChI_3D 1S/C9H10O3/c1-2-12-8-5-3-4-7(6-8)9(10)11/h3-6H,2H2,1H3,(H,10,11)

AuxInfo 1/1/N:8,9,1,2,3,4,5,6,7,10,11,12/E:(10,11)/F:m/E:m/rA:21nCCCCCCCCCO-OOHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;s5;;s8;s7;d7;s6s9;s1;s2;s3;s4;s8;s8;s8;s9;s9;/rC:-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;1.7328,-.0038,0;-1.7321,4.0104,0;-.866,3.5104,0;2.5995,.495,0;1.7313,-1.0038,0;0,3.0104,0;-1.3001,.2469,0;0,-.5,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.9821,3.5774,0;-2.1651,4.2604,0;-1.4821,4.4434,0;-.616,3.9434,0;-1.116,3.0774,0;

Duplicates ChEBI36648

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036500-0000036749/ChEBI36648.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036500-0000036749/ChEBI36648.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036500-0000036749/ChEBI36648.sdf

Formula	C₉H₉O₃
MW	165.17
InChIKey	DTFQMPQJMDEWKJ-RWICXCSPNA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	22
Number_Heavy_Atoms	12
Number_Rings	1
Number_Bonds	22
Rotat_Bonds	4
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	1.93
logP	1.7835
PSA	46.53
MR	44.7003
ABS	0.85
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-137.76788
PM7_Total_Energy_ev	-2114.27221
PM7_Electronic_Energy_ev	-10358.03313
PM7_Dipole_Debye	15.93074
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-4.833
PM7_LUMO_Energy_ev	3.492
PM7_COSMO_Area_square_ang	199.16
PM7_COSMO_Volue_cubic_ang	196.15
PM7_Electron_Affinity_ev	-3.492
PM7_Ionization_Energy_ev	4.833
PM7_Energy_Gap_ev	8.325
PM7_Global_Hardness_ev	4.1625
PM7_Global_Softness_ev	0.24024024024024024
PM7_Chemical_Potential_ev	-0.6705
PM7_Electronigativity_ev	0.6705
PM7_Back_Donation_Energy_ev	-1.040625
PM7_Electrophilicity_ev	0.05400243243243243
OPENEYE_Name	3-ethoxybenzoate
SMILES	c1cc(cc(c1)OCC)C(=O)[O-]
Canonical_SMILES	CCOc1cccc(c1)C(=O)O
InChI	1/C9H10O3/c1-2-12-8-5-3-4-7(6-8)9(10)11/h3-6H,2H2,1H3,(H,10,11)/p-1/fC9H9O3/q-1
InChI_3D	1S/C9H10O3/c1-2-12-8-5-3-4-7(6-8)9(10)11/h3-6H,2H2,1H3,(H,10,11)
AuxInfo	1/1/N:8,9,1,2,3,4,5,6,7,10,11,12/E:(10,11)/F:m/E:m/rA:21nCCCCCCCCCO-OOHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;s5;;s8;s7;d7;s6s9;s1;s2;s3;s4;s8;s8;s8;s9;s9;/rC:-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;1.7328,-.0038,0;-1.7321,4.0104,0;-.866,3.5104,0;2.5995,.495,0;1.7313,-1.0038,0;0,3.0104,0;-1.3001,.2469,0;0,-.5,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.9821,3.5774,0;-2.1651,4.2604,0;-1.4821,4.4434,0;-.616,3.9434,0;-1.116,3.0774,0;
Duplicates	ChEBI36648
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036500-0000036749/ChEBI36648.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036500-0000036749/ChEBI36648.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036500-0000036749/ChEBI36648.sdf