CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI179908_s0 (95824)

Formula C₁₂H₁₆O₂

MW 192.26

InChIKey IVEWTAOGAGBQGG-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 30

Number_Heavy_Atoms 14

Number_Rings 1

Number_Bonds 30

Rotat_Bonds 5

Unbranched_Chain 2

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 2.95

logP 2.5708

PSA 26.3

MR 56.728

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -89.28489

PM7_Total_Energy_ev -2281.19896

PM7_Electronic_Energy_ev -13438.68985

PM7_Dipole_Debye 1.88359

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.542

PM7_LUMO_Energy_ev 0.237

PM7_COSMO_Area_square_ang 247.91

PM7_COSMO_Volue_cubic_ang 259.41

PM7_Electron_Affinity_ev -0.237

PM7_Ionization_Energy_ev 9.542

PM7_Energy_Gap_ev 9.779

PM7_Global_Hardness_ev 4.8895

PM7_Global_Softness_ev 0.20451988955925965

PM7_Chemical_Potential_ev -4.6525

PM7_Electronigativity_ev 4.6525

PM7_Back_Donation_Energy_ev -1.222375

PM7_Electrophilicity_ev 2.213493838838327

OPENEYE_Name [(1~{R})-1-methyl-3-phenyl-propyl] acetate

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

Canonical_SMILES C[C@@H](OC(=O)C)CCc1ccccc1

InChI 1/C12H16O2/c1-10(14-11(2)13)8-9-12-6-4-3-5-7-12/h3-7,10H,8-9H2,1-2H3

InChI_3D 1S/C12H16O2/c1-10(14-11(2)13)8-9-12-6-4-3-5-7-12/h3-7,10H,8-9H2,1-2H3/t10-/m1/s1

AuxInfo 1/0/N:9,8,1,2,3,4,5,11,10,12,7,6,13,14/E:(4,5)(6,7)/rA:30cCCCCCCCCCCCCOOHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s7;;s6;s10;s9s11;d7;s7s12;s1;s2;s3;s4;s5;s8;s8;s8;s9;s9;s9;s10;s10;s11;s11;s12;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-2.866,4.5104,0;-2.866,5.5104,0;-3,3.0104,0;0,3.0104,0;-1,3.0104,0;-2,3.0104,0;-3.7321,4.0104,0;-2,4.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-3.366,5.5104,0;-2.366,5.5104,0;-2.866,6.0104,0;-3,2.5104,0;-3,3.5104,0;-3.5,3.0104,0;0,3.5104,0;.5,3.0104,0;-1,2.5104,0;-1,3.5104,0;-2,2.5104,0;

Duplicates ChEBI179908_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179750-0000179999/ChEBI179908_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179750-0000179999/ChEBI179908_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179750-0000179999/ChEBI179908_s0.sdf

Formula	C₁₂H₁₆O₂
MW	192.26
InChIKey	IVEWTAOGAGBQGG-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	30
Number_Heavy_Atoms	14
Number_Rings	1
Number_Bonds	30
Rotat_Bonds	5
Unbranched_Chain	2
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	2.95
logP	2.5708
PSA	26.3
MR	56.728
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-89.28489
PM7_Total_Energy_ev	-2281.19896
PM7_Electronic_Energy_ev	-13438.68985
PM7_Dipole_Debye	1.88359
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.542
PM7_LUMO_Energy_ev	0.237
PM7_COSMO_Area_square_ang	247.91
PM7_COSMO_Volue_cubic_ang	259.41
PM7_Electron_Affinity_ev	-0.237
PM7_Ionization_Energy_ev	9.542
PM7_Energy_Gap_ev	9.779
PM7_Global_Hardness_ev	4.8895
PM7_Global_Softness_ev	0.20451988955925965
PM7_Chemical_Potential_ev	-4.6525
PM7_Electronigativity_ev	4.6525
PM7_Back_Donation_Energy_ev	-1.222375
PM7_Electrophilicity_ev	2.213493838838327
OPENEYE_Name	[(1~{R})-1-methyl-3-phenyl-propyl] acetate
SMILES	c1ccc(cc1)CCC(C)OC(=O)C
Canonical_SMILES	C[C@@H](OC(=O)C)CCc1ccccc1
InChI	1/C12H16O2/c1-10(14-11(2)13)8-9-12-6-4-3-5-7-12/h3-7,10H,8-9H2,1-2H3
InChI_3D	1S/C12H16O2/c1-10(14-11(2)13)8-9-12-6-4-3-5-7-12/h3-7,10H,8-9H2,1-2H3/t10-/m1/s1
AuxInfo	1/0/N:9,8,1,2,3,4,5,11,10,12,7,6,13,14/E:(4,5)(6,7)/rA:30cCCCCCCCCCCCCOOHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s7;;s6;s10;s9s11;d7;s7s12;s1;s2;s3;s4;s5;s8;s8;s8;s9;s9;s9;s10;s10;s11;s11;s12;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-2.866,4.5104,0;-2.866,5.5104,0;-3,3.0104,0;0,3.0104,0;-1,3.0104,0;-2,3.0104,0;-3.7321,4.0104,0;-2,4.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-3.366,5.5104,0;-2.366,5.5104,0;-2.866,6.0104,0;-3,2.5104,0;-3,3.5104,0;-3.5,3.0104,0;0,3.5104,0;.5,3.0104,0;-1,2.5104,0;-1,3.5104,0;-2,2.5104,0;
Duplicates	ChEBI179908_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179750-0000179999/ChEBI179908_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179750-0000179999/ChEBI179908_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179750-0000179999/ChEBI179908_s0.sdf