CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI180578_s0 (96384)

Formula C₉H₁₀O₃

MW 166.18

InChIKey ITATYELQCJRCCK-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 22

Number_Heavy_Atoms 12

Number_Rings 1

Number_Bonds 22

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 1

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 1.07

logP 0.893

PSA 46.53

MR 43.4688

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -101.42813

PM7_Total_Energy_ev -2125.9885

PM7_Electronic_Energy_ev -10953.07482

PM7_Dipole_Debye 2.82754

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.777

PM7_LUMO_Energy_ev -0.093

PM7_COSMO_Area_square_ang 198.83

PM7_COSMO_Volue_cubic_ang 202.14

PM7_Electron_Affinity_ev 0.093

PM7_Ionization_Energy_ev 9.777

PM7_Energy_Gap_ev 9.684

PM7_Global_Hardness_ev 4.842

PM7_Global_Softness_ev 0.20652622883106153

PM7_Chemical_Potential_ev -4.935

PM7_Electronigativity_ev 4.935

PM7_Back_Donation_Energy_ev -1.2105

PM7_Electrophilicity_ev 2.51489312267658

OPENEYE_Name methyl (2~{S})-2-hydroxy-2-phenyl-acetate

SMILES c1ccc(cc1)C(C(=O)OC)O

Canonical_SMILES COC(=O)[C@H](c1ccccc1)O

InChI 1/C9H10O3/c1-12-9(11)8(10)7-5-3-2-4-6-7/h2-6,8,10H,1H3

InChI_3D 1S/C9H10O3/c1-12-9(11)8(10)7-5-3-2-4-6-7/h2-6,8,10H,1H3/t8-/m0/s1

AuxInfo 1/0/N:8,1,2,3,4,5,6,9,7,11,10,12/E:(3,4)(5,6)/rA:22cCCCCCCCCCOOOHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;s6s7;d7;s9;s7s8;s1;s2;s3;s4;s5;s8;s8;s8;s9;s11;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;0,4.0104,0;-.866,5.5104,0;0,3.0104,0;.866,4.5104,0;-1,3.0104,0;-.866,4.5104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.366,5.5104,0;-.366,5.5104,0;-.866,6.0104,0;.5,3.0104,0;-1.25,3.4434,0;

Duplicates ChEBI180578_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180578_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180578_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180578_s0.sdf

Formula	C₉H₁₀O₃
MW	166.18
InChIKey	ITATYELQCJRCCK-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	22
Number_Heavy_Atoms	12
Number_Rings	1
Number_Bonds	22
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	1
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	1.07
logP	0.893
PSA	46.53
MR	43.4688
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-101.42813
PM7_Total_Energy_ev	-2125.9885
PM7_Electronic_Energy_ev	-10953.07482
PM7_Dipole_Debye	2.82754
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.777
PM7_LUMO_Energy_ev	-0.093
PM7_COSMO_Area_square_ang	198.83
PM7_COSMO_Volue_cubic_ang	202.14
PM7_Electron_Affinity_ev	0.093
PM7_Ionization_Energy_ev	9.777
PM7_Energy_Gap_ev	9.684
PM7_Global_Hardness_ev	4.842
PM7_Global_Softness_ev	0.20652622883106153
PM7_Chemical_Potential_ev	-4.935
PM7_Electronigativity_ev	4.935
PM7_Back_Donation_Energy_ev	-1.2105
PM7_Electrophilicity_ev	2.51489312267658
OPENEYE_Name	methyl (2~{S})-2-hydroxy-2-phenyl-acetate
SMILES	c1ccc(cc1)C(C(=O)OC)O
Canonical_SMILES	COC(=O)[C@H](c1ccccc1)O
InChI	1/C9H10O3/c1-12-9(11)8(10)7-5-3-2-4-6-7/h2-6,8,10H,1H3
InChI_3D	1S/C9H10O3/c1-12-9(11)8(10)7-5-3-2-4-6-7/h2-6,8,10H,1H3/t8-/m0/s1
AuxInfo	1/0/N:8,1,2,3,4,5,6,9,7,11,10,12/E:(3,4)(5,6)/rA:22cCCCCCCCCCOOOHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;s6s7;d7;s9;s7s8;s1;s2;s3;s4;s5;s8;s8;s8;s9;s11;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;0,4.0104,0;-.866,5.5104,0;0,3.0104,0;.866,4.5104,0;-1,3.0104,0;-.866,4.5104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.366,5.5104,0;-.366,5.5104,0;-.866,6.0104,0;.5,3.0104,0;-1.25,3.4434,0;
Duplicates	ChEBI180578_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180578_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180578_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180578_s0.sdf