CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI180539 (96356)

Formula C₉H₁₀O₃

MW 166.18

InChIKey GRZHHTYDZVRPIC-KZFATGLANA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 22

Number_Heavy_Atoms 12

Number_Rings 1

Number_Bonds 22

Rotat_Bonds 5

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 0.93

logP 1.2878

PSA 46.53

MR 43.8788

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -96.05453

PM7_Total_Energy_ev -2125.79851

PM7_Electronic_Energy_ev -10437.93034

PM7_Dipole_Debye 3.08214

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.816

PM7_LUMO_Energy_ev -0.08

PM7_COSMO_Area_square_ang 207.31

PM7_COSMO_Volue_cubic_ang 202.21

PM7_Electron_Affinity_ev 0.08

PM7_Ionization_Energy_ev 9.816

PM7_Energy_Gap_ev 9.736

PM7_Global_Hardness_ev 4.868

PM7_Global_Softness_ev 0.20542317173377156

PM7_Chemical_Potential_ev -4.948

PM7_Electronigativity_ev 4.948

PM7_Back_Donation_Energy_ev -1.217

PM7_Electrophilicity_ev 2.514657354149548

OPENEYE_Name 2-benzyloxyacetic acid

SMILES c1ccc(cc1)COCC(=O)O

Canonical_SMILES OC(=O)COCc1ccccc1

InChI 1/C9H10O3/c10-9(11)7-12-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11)/f/h10H

InChI_3D 1S/C9H10O3/c10-9(11)7-12-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11)

AuxInfo 1/1/N:1,2,3,4,5,8,9,6,7,10,11,12/E:(2,3)(4,5)(10,11)/F:1,2,3,4,5,8,9,6,7,11,10,12/E:(2,3)(4,5)/rA:22nCCCCCCCCCOOOHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s6;s7;d7;s7;s8s9;s1;s2;s3;s4;s5;s8;s8;s9;s9;s11;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;0,6.0104,0;0,3.0104,0;0,5.0104,0;.866,6.5104,0;-.866,6.5104,0;0,4.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.5,3.0104,0;.5,3.0104,0;.5,5.0104,0;-.5,5.0104,0;-.866,7.0104,0;

Duplicates ChEBI180539

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180539.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180539.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180539.sdf

Formula	C₉H₁₀O₃
MW	166.18
InChIKey	GRZHHTYDZVRPIC-KZFATGLANA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	22
Number_Heavy_Atoms	12
Number_Rings	1
Number_Bonds	22
Rotat_Bonds	5
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	0.93
logP	1.2878
PSA	46.53
MR	43.8788
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-96.05453
PM7_Total_Energy_ev	-2125.79851
PM7_Electronic_Energy_ev	-10437.93034
PM7_Dipole_Debye	3.08214
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.816
PM7_LUMO_Energy_ev	-0.08
PM7_COSMO_Area_square_ang	207.31
PM7_COSMO_Volue_cubic_ang	202.21
PM7_Electron_Affinity_ev	0.08
PM7_Ionization_Energy_ev	9.816
PM7_Energy_Gap_ev	9.736
PM7_Global_Hardness_ev	4.868
PM7_Global_Softness_ev	0.20542317173377156
PM7_Chemical_Potential_ev	-4.948
PM7_Electronigativity_ev	4.948
PM7_Back_Donation_Energy_ev	-1.217
PM7_Electrophilicity_ev	2.514657354149548
OPENEYE_Name	2-benzyloxyacetic acid
SMILES	c1ccc(cc1)COCC(=O)O
Canonical_SMILES	OC(=O)COCc1ccccc1
InChI	1/C9H10O3/c10-9(11)7-12-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11)/f/h10H
InChI_3D	1S/C9H10O3/c10-9(11)7-12-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11)
AuxInfo	1/1/N:1,2,3,4,5,8,9,6,7,10,11,12/E:(2,3)(4,5)(10,11)/F:1,2,3,4,5,8,9,6,7,11,10,12/E:(2,3)(4,5)/rA:22nCCCCCCCCCOOOHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s6;s7;d7;s7;s8s9;s1;s2;s3;s4;s5;s8;s8;s9;s9;s11;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;0,6.0104,0;0,3.0104,0;0,5.0104,0;.866,6.5104,0;-.866,6.5104,0;0,4.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.5,3.0104,0;.5,3.0104,0;.5,5.0104,0;-.5,5.0104,0;-.866,7.0104,0;
Duplicates	ChEBI180539
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180539.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180539.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180539.sdf