CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI8100_s0 (3633)

Formula C₉H₉O₃

MW 165.17

InChIKey VOXXWSYKYCBWHO-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 1

Chiral_Centers 1

ONatoms 3

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 0.9

logP 0.6746

PSA 57.53

MR 43.9556

ABS 0.85

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -152.92253

PM7_Total_Energy_ev -2114.87185

PM7_Electronic_Energy_ev -10484.93971

PM7_Dipole_Debye 12.62758

PM7_Point_Group C1

PM7_HOMO_Energy_ev -4.995

PM7_LUMO_Energy_ev 2.909

PM7_COSMO_Area_square_ang 193.69

PM7_COSMO_Volue_cubic_ang 198.15

PM7_Electron_Affinity_ev -2.909

PM7_Ionization_Energy_ev 4.995

PM7_Energy_Gap_ev 7.904

PM7_Global_Hardness_ev 3.952

PM7_Global_Softness_ev 0.25303643724696356

PM7_Chemical_Potential_ev -1.043

PM7_Electronigativity_ev 1.043

PM7_Back_Donation_Energy_ev -0.988

PM7_Electrophilicity_ev 0.13763271761133603

OPENEYE_Name (2~{R})-2-hydroxy-3-phenyl-propanoate

SMILES c1ccc(cc1)CC(C(=O)[O-])O

Canonical_SMILES O[C@@H](C(=O)O)Cc1ccccc1

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

InChI_3D 1S/C9H10O3/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8,10H,6H2,(H,11,12)/t8-/m1/s1

AuxInfo 1/1/N:1,2,3,4,5,8,6,9,7,12,10,11/E:(2,3)(4,5)(11,12)/F:m/E:m/rA:21cCCCCCCCCCO-OOHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s6;s7s8;s7;d7;s9;s1;s2;s3;s4;s5;s8;s8;s9;s12;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;0,5.0104,0;0,3.0104,0;0,4.0104,0;-.866,5.5104,0;.866,5.5104,0;1,4.0104,0;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;-.5,4.0104,0;1.25,4.4434,0;

Duplicates ChEBI8100_s0;ChEBI11009;ChEBI32979

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/ChEBI8100_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/ChEBI8100_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/ChEBI8100_s0.sdf

Formula	C₉H₉O₃
MW	165.17
InChIKey	VOXXWSYKYCBWHO-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	1
Chiral_Centers	1
ONatoms	3
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	0.9
logP	0.6746
PSA	57.53
MR	43.9556
ABS	0.85
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-152.92253
PM7_Total_Energy_ev	-2114.87185
PM7_Electronic_Energy_ev	-10484.93971
PM7_Dipole_Debye	12.62758
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-4.995
PM7_LUMO_Energy_ev	2.909
PM7_COSMO_Area_square_ang	193.69
PM7_COSMO_Volue_cubic_ang	198.15
PM7_Electron_Affinity_ev	-2.909
PM7_Ionization_Energy_ev	4.995
PM7_Energy_Gap_ev	7.904
PM7_Global_Hardness_ev	3.952
PM7_Global_Softness_ev	0.25303643724696356
PM7_Chemical_Potential_ev	-1.043
PM7_Electronigativity_ev	1.043
PM7_Back_Donation_Energy_ev	-0.988
PM7_Electrophilicity_ev	0.13763271761133603
OPENEYE_Name	(2~{R})-2-hydroxy-3-phenyl-propanoate
SMILES	c1ccc(cc1)CC(C(=O)[O-])O
Canonical_SMILES	O[C@@H](C(=O)O)Cc1ccccc1
InChI	1/C9H10O3/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8,10H,6H2,(H,11,12)/p-1/fC9H9O3/q-1
InChI_3D	1S/C9H10O3/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8,10H,6H2,(H,11,12)/t8-/m1/s1
AuxInfo	1/1/N:1,2,3,4,5,8,6,9,7,12,10,11/E:(2,3)(4,5)(11,12)/F:m/E:m/rA:21cCCCCCCCCCO-OOHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s6;s7s8;s7;d7;s9;s1;s2;s3;s4;s5;s8;s8;s9;s12;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;0,5.0104,0;0,3.0104,0;0,4.0104,0;-.866,5.5104,0;.866,5.5104,0;1,4.0104,0;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;-.5,4.0104,0;1.25,4.4434,0;
Duplicates	ChEBI8100_s0;ChEBI11009;ChEBI32979
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/ChEBI8100_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/ChEBI8100_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/ChEBI8100_s0.sdf