CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI180412_s0 (96264)

Formula C₁₀H₁₂O₂

MW 164.2

InChIKey QUMXDOLUJCHOAY-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 24

Number_Heavy_Atoms 12

Number_Rings 1

Number_Bonds 24

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 2

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 2.37

logP 2.3107

PSA 26.3

MR 47.114

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -76.9414

PM7_Total_Energy_ev -1981.1806

PM7_Electronic_Energy_ev -10662.78989

PM7_Dipole_Debye 2.04206

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.74

PM7_LUMO_Energy_ev 0.012

PM7_COSMO_Area_square_ang 209.07

PM7_COSMO_Volue_cubic_ang 211.45

PM7_Electron_Affinity_ev -0.012

PM7_Ionization_Energy_ev 9.74

PM7_Energy_Gap_ev 9.752

PM7_Global_Hardness_ev 4.876

PM7_Global_Softness_ev 0.20508613617719443

PM7_Chemical_Potential_ev -4.864

PM7_Electronigativity_ev 4.864

PM7_Back_Donation_Energy_ev -1.219

PM7_Electrophilicity_ev 2.4260147662018046

OPENEYE_Name [(1~{R})-1-phenylethyl] acetate

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

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

InChI 1/C10H12O2/c1-8(12-9(2)11)10-6-4-3-5-7-10/h3-8H,1-2H3

InChI_3D 1S/C10H12O2/c1-8(12-9(2)11)10-6-4-3-5-7-10/h3-8H,1-2H3/t8-/m1/s1

AuxInfo 1/0/N:9,8,1,2,3,4,5,10,7,6,11,12/E:(4,5)(6,7)/rA:24cCCCCCCCCCCOOHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s7;;s6s9;d7;s7s10;s1;s2;s3;s4;s5;s8;s8;s8;s9;s9;s9;s10;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;1.5,3.8764,0;2.5,3.8764,0;0,4.0104,0;0,3.0104,0;1,4.7425,0;1,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;2.5,4.3764,0;2.5,3.3764,0;3,3.8764,0;.5,4.0104,0;-.5,4.0104,0;0,4.5104,0;-.5,3.0104,0;

Duplicates ChEBI180412_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180250-0000180499/ChEBI180412_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180250-0000180499/ChEBI180412_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180250-0000180499/ChEBI180412_s0.sdf

Formula	C₁₀H₁₂O₂
MW	164.2
InChIKey	QUMXDOLUJCHOAY-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	24
Number_Heavy_Atoms	12
Number_Rings	1
Number_Bonds	24
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	2
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	2.37
logP	2.3107
PSA	26.3
MR	47.114
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-76.9414
PM7_Total_Energy_ev	-1981.1806
PM7_Electronic_Energy_ev	-10662.78989
PM7_Dipole_Debye	2.04206
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.74
PM7_LUMO_Energy_ev	0.012
PM7_COSMO_Area_square_ang	209.07
PM7_COSMO_Volue_cubic_ang	211.45
PM7_Electron_Affinity_ev	-0.012
PM7_Ionization_Energy_ev	9.74
PM7_Energy_Gap_ev	9.752
PM7_Global_Hardness_ev	4.876
PM7_Global_Softness_ev	0.20508613617719443
PM7_Chemical_Potential_ev	-4.864
PM7_Electronigativity_ev	4.864
PM7_Back_Donation_Energy_ev	-1.219
PM7_Electrophilicity_ev	2.4260147662018046
OPENEYE_Name	[(1~{R})-1-phenylethyl] acetate
SMILES	c1ccc(cc1)C(C)OC(=O)C
Canonical_SMILES	C[C@H](c1ccccc1)OC(=O)C
InChI	1/C10H12O2/c1-8(12-9(2)11)10-6-4-3-5-7-10/h3-8H,1-2H3
InChI_3D	1S/C10H12O2/c1-8(12-9(2)11)10-6-4-3-5-7-10/h3-8H,1-2H3/t8-/m1/s1
AuxInfo	1/0/N:9,8,1,2,3,4,5,10,7,6,11,12/E:(4,5)(6,7)/rA:24cCCCCCCCCCCOOHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s7;;s6s9;d7;s7s10;s1;s2;s3;s4;s5;s8;s8;s8;s9;s9;s9;s10;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;1.5,3.8764,0;2.5,3.8764,0;0,4.0104,0;0,3.0104,0;1,4.7425,0;1,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;2.5,4.3764,0;2.5,3.3764,0;3,3.8764,0;.5,4.0104,0;-.5,4.0104,0;0,4.5104,0;-.5,3.0104,0;
Duplicates	ChEBI180412_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180250-0000180499/ChEBI180412_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180250-0000180499/ChEBI180412_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180250-0000180499/ChEBI180412_s0.sdf