CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI31988 (9954)

Formula C₁₀H₁₂O₂

MW 164.2

InChIKey MDHYEMXUFSJLGV-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 4

Unbranched_Chain 3

Chiral_Centers 0

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 1.92

logP 1.7922

PSA 26.3

MR 47.114

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -74.88588

PM7_Total_Energy_ev -1981.09644

PM7_Electronic_Energy_ev -10519.55724

PM7_Dipole_Debye 2.00208

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.582

PM7_LUMO_Energy_ev 0.208

PM7_COSMO_Area_square_ang 210.62

PM7_COSMO_Volue_cubic_ang 214.65

PM7_Electron_Affinity_ev -0.208

PM7_Ionization_Energy_ev 9.582

PM7_Energy_Gap_ev 9.79

PM7_Global_Hardness_ev 4.895

PM7_Global_Softness_ev 0.20429009193054137

PM7_Chemical_Potential_ev -4.687

PM7_Electronigativity_ev 4.687

PM7_Back_Donation_Energy_ev -1.22375

PM7_Electrophilicity_ev 2.2439192032686415

OPENEYE_Name 2-phenylethyl acetate

SMILES c1ccc(cc1)CCOC(=O)C

Canonical_SMILES CC(=O)OCCc1ccccc1

InChI 1/C10H12O2/c1-9(11)12-8-7-10-5-3-2-4-6-10/h2-6H,7-8H2,1H3

InChI_3D 1S/C10H12O2/c1-9(11)12-8-7-10-5-3-2-4-6-10/h2-6H,7-8H2,1H3

AuxInfo 1/0/N:8,1,2,3,4,5,9,10,7,6,11,12/E:(3,4)(5,6)/rA:24nCCCCCCCCCCOOHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s7;s6;s9;d7;s7s10;s1;s2;s3;s4;s5;s8;s8;s8;s9;s9;s10;s10;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-2.5,3.8764,0;-3.5,3.8764,0;0,3.0104,0;-1,3.0104,0;-2,4.7425,0;-2,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-3.5,4.3764,0;-3.5,3.3764,0;-4,3.8764,0;0,3.5104,0;.5,3.0104,0;-1,3.5104,0;-1,2.5104,0;

Duplicates ChEBI31988

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031750-0000031999/ChEBI31988.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031750-0000031999/ChEBI31988.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031750-0000031999/ChEBI31988.sdf

Formula	C₁₀H₁₂O₂
MW	164.2
InChIKey	MDHYEMXUFSJLGV-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	4
Unbranched_Chain	3
Chiral_Centers	0
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	1.92
logP	1.7922
PSA	26.3
MR	47.114
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-74.88588
PM7_Total_Energy_ev	-1981.09644
PM7_Electronic_Energy_ev	-10519.55724
PM7_Dipole_Debye	2.00208
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.582
PM7_LUMO_Energy_ev	0.208
PM7_COSMO_Area_square_ang	210.62
PM7_COSMO_Volue_cubic_ang	214.65
PM7_Electron_Affinity_ev	-0.208
PM7_Ionization_Energy_ev	9.582
PM7_Energy_Gap_ev	9.79
PM7_Global_Hardness_ev	4.895
PM7_Global_Softness_ev	0.20429009193054137
PM7_Chemical_Potential_ev	-4.687
PM7_Electronigativity_ev	4.687
PM7_Back_Donation_Energy_ev	-1.22375
PM7_Electrophilicity_ev	2.2439192032686415
OPENEYE_Name	2-phenylethyl acetate
SMILES	c1ccc(cc1)CCOC(=O)C
Canonical_SMILES	CC(=O)OCCc1ccccc1
InChI	1/C10H12O2/c1-9(11)12-8-7-10-5-3-2-4-6-10/h2-6H,7-8H2,1H3
InChI_3D	1S/C10H12O2/c1-9(11)12-8-7-10-5-3-2-4-6-10/h2-6H,7-8H2,1H3
AuxInfo	1/0/N:8,1,2,3,4,5,9,10,7,6,11,12/E:(3,4)(5,6)/rA:24nCCCCCCCCCCOOHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s7;s6;s9;d7;s7s10;s1;s2;s3;s4;s5;s8;s8;s8;s9;s9;s10;s10;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-2.5,3.8764,0;-3.5,3.8764,0;0,3.0104,0;-1,3.0104,0;-2,4.7425,0;-2,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-3.5,4.3764,0;-3.5,3.3764,0;-4,3.8764,0;0,3.5104,0;.5,3.0104,0;-1,3.5104,0;-1,2.5104,0;
Duplicates	ChEBI31988
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031750-0000031999/ChEBI31988.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031750-0000031999/ChEBI31988.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031750-0000031999/ChEBI31988.sdf