CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI46957 (13739)

Formula C₉H₉O₃

MW 165.17

InChIKey CJBDUOMQLFKVQC-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 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 3

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 0.96

logP 1.4094

PSA 57.53

MR 44.8168

ABS 0.85

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -147.04361

PM7_Total_Energy_ev -2114.66881

PM7_Electronic_Energy_ev -10408.91744

PM7_Dipole_Debye 17.25819

PM7_Point_Group C1

PM7_HOMO_Energy_ev -4.391

PM7_LUMO_Energy_ev 2.57

PM7_COSMO_Area_square_ang 196.48

PM7_COSMO_Volue_cubic_ang 199.04

PM7_Electron_Affinity_ev -2.57

PM7_Ionization_Energy_ev 4.391

PM7_Energy_Gap_ev 6.961

PM7_Global_Hardness_ev 3.4805

PM7_Global_Softness_ev 0.28731504094239335

PM7_Chemical_Potential_ev -0.9105

PM7_Electronigativity_ev 0.9105

PM7_Back_Donation_Energy_ev -0.870125

PM7_Electrophilicity_ev 0.11909355696020686

OPENEYE_Name 3-(2-hydroxyphenyl)propanoate

SMILES c1ccc(c(c1)CCC(=O)[O-])O

Canonical_SMILES OC(=O)CCc1ccccc1O

InChI 1/C9H10O3/c10-8-4-2-1-3-7(8)5-6-9(11)12/h1-4,10H,5-6H2,(H,11,12)/p-1/fC9H9O3/q-1

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

AuxInfo 1/1/N:1,2,3,4,8,9,5,6,7,12,10,11/E:(11,12)/F:m/E:m/rA:21nCCCCCCCCCO-OOHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s5;s7s8;s7;d7;s6;s1;s2;s3;s4;s8;s8;s9;s9;s12;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;3.47,2.995,0;1.735,2.0001,0;2.6025,2.4976,0;3.4729,3.995,0;4.3345,2.4925,0;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.4863,2.4339,0;1.9837,1.5664,0;2.8512,2.0638,0;2.3538,2.9313,0;-.433,3.2604,0;

Duplicates ChEBI46957

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000046750-0000046999/ChEBI46957.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000046750-0000046999/ChEBI46957.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000046750-0000046999/ChEBI46957.sdf

Formula	C₉H₉O₃
MW	165.17
InChIKey	CJBDUOMQLFKVQC-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	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	3
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	0.96
logP	1.4094
PSA	57.53
MR	44.8168
ABS	0.85
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-147.04361
PM7_Total_Energy_ev	-2114.66881
PM7_Electronic_Energy_ev	-10408.91744
PM7_Dipole_Debye	17.25819
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-4.391
PM7_LUMO_Energy_ev	2.57
PM7_COSMO_Area_square_ang	196.48
PM7_COSMO_Volue_cubic_ang	199.04
PM7_Electron_Affinity_ev	-2.57
PM7_Ionization_Energy_ev	4.391
PM7_Energy_Gap_ev	6.961
PM7_Global_Hardness_ev	3.4805
PM7_Global_Softness_ev	0.28731504094239335
PM7_Chemical_Potential_ev	-0.9105
PM7_Electronigativity_ev	0.9105
PM7_Back_Donation_Energy_ev	-0.870125
PM7_Electrophilicity_ev	0.11909355696020686
OPENEYE_Name	3-(2-hydroxyphenyl)propanoate
SMILES	c1ccc(c(c1)CCC(=O)[O-])O
Canonical_SMILES	OC(=O)CCc1ccccc1O
InChI	1/C9H10O3/c10-8-4-2-1-3-7(8)5-6-9(11)12/h1-4,10H,5-6H2,(H,11,12)/p-1/fC9H9O3/q-1
InChI_3D	1S/C9H10O3/c10-8-4-2-1-3-7(8)5-6-9(11)12/h1-4,10H,5-6H2,(H,11,12)
AuxInfo	1/1/N:1,2,3,4,8,9,5,6,7,12,10,11/E:(11,12)/F:m/E:m/rA:21nCCCCCCCCCO-OOHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s5;s7s8;s7;d7;s6;s1;s2;s3;s4;s8;s8;s9;s9;s12;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;3.47,2.995,0;1.735,2.0001,0;2.6025,2.4976,0;3.4729,3.995,0;4.3345,2.4925,0;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.4863,2.4339,0;1.9837,1.5664,0;2.8512,2.0638,0;2.3538,2.9313,0;-.433,3.2604,0;
Duplicates	ChEBI46957
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000046750-0000046999/ChEBI46957.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000046750-0000046999/ChEBI46957.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000046750-0000046999/ChEBI46957.sdf