CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI179903 (95820)

Formula C₁₂H₁₆O₂

MW 192.26

InChIKey LDOXTQYWWYXYSQ-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 6

Unbranched_Chain 5

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 3.18

logP 2.5724

PSA 26.3

MR 56.728

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -82.34687

PM7_Total_Energy_ev -2280.92599

PM7_Electronic_Energy_ev -13089.4997

PM7_Dipole_Debye 2.06378

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.623

PM7_LUMO_Energy_ev 0.124

PM7_COSMO_Area_square_ang 252.54

PM7_COSMO_Volue_cubic_ang 256.95

PM7_Electron_Affinity_ev -0.124

PM7_Ionization_Energy_ev 9.623

PM7_Energy_Gap_ev 9.747

PM7_Global_Hardness_ev 4.8735

PM7_Global_Softness_ev 0.20519134092541294

PM7_Chemical_Potential_ev -4.7495

PM7_Electronigativity_ev 4.7495

PM7_Back_Donation_Energy_ev -1.218375

PM7_Electrophilicity_ev 2.3143275110290347

OPENEYE_Name butyl 2-phenylacetate

SMILES c1ccc(cc1)CC(=O)OCCCC

Canonical_SMILES CCCCOC(=O)Cc1ccccc1

InChI 1/C12H16O2/c1-2-3-9-14-12(13)10-11-7-5-4-6-8-11/h4-8H,2-3,9-10H2,1H3

InChI_3D 1S/C12H16O2/c1-2-3-9-14-12(13)10-11-7-5-4-6-8-11/h4-8H,2-3,9-10H2,1H3

AuxInfo 1/0/N:8,10,11,1,2,3,4,5,12,9,6,7,13,14/E:(5,6)(7,8)/rA:30nCCCCCCCCCCCCOOHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;s6s7;s8;s10;s11;d7;s7s12;s1;s2;s3;s4;s5;s8;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;0,4.0104,0;-4.3301,2.5104,0;0,3.0104,0;-3.4641,3.0104,0;-2.5981,3.5104,0;-1.7321,4.0104,0;.866,4.5104,0;-.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;-4.5801,2.9434,0;-4.0801,2.0774,0;-4.7631,2.2604,0;-.5,3.0104,0;.5,3.0104,0;-3.2141,2.5774,0;-3.7141,3.4434,0;-2.3481,3.0774,0;-2.8481,3.9434,0;-1.4821,3.5774,0;-1.9821,4.4434,0;

Duplicates ChEBI179903

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179750-0000179999/ChEBI179903.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179750-0000179999/ChEBI179903.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179750-0000179999/ChEBI179903.sdf

Formula	C₁₂H₁₆O₂
MW	192.26
InChIKey	LDOXTQYWWYXYSQ-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	6
Unbranched_Chain	5
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	3.18
logP	2.5724
PSA	26.3
MR	56.728
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-82.34687
PM7_Total_Energy_ev	-2280.92599
PM7_Electronic_Energy_ev	-13089.4997
PM7_Dipole_Debye	2.06378
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.623
PM7_LUMO_Energy_ev	0.124
PM7_COSMO_Area_square_ang	252.54
PM7_COSMO_Volue_cubic_ang	256.95
PM7_Electron_Affinity_ev	-0.124
PM7_Ionization_Energy_ev	9.623
PM7_Energy_Gap_ev	9.747
PM7_Global_Hardness_ev	4.8735
PM7_Global_Softness_ev	0.20519134092541294
PM7_Chemical_Potential_ev	-4.7495
PM7_Electronigativity_ev	4.7495
PM7_Back_Donation_Energy_ev	-1.218375
PM7_Electrophilicity_ev	2.3143275110290347
OPENEYE_Name	butyl 2-phenylacetate
SMILES	c1ccc(cc1)CC(=O)OCCCC
Canonical_SMILES	CCCCOC(=O)Cc1ccccc1
InChI	1/C12H16O2/c1-2-3-9-14-12(13)10-11-7-5-4-6-8-11/h4-8H,2-3,9-10H2,1H3
InChI_3D	1S/C12H16O2/c1-2-3-9-14-12(13)10-11-7-5-4-6-8-11/h4-8H,2-3,9-10H2,1H3
AuxInfo	1/0/N:8,10,11,1,2,3,4,5,12,9,6,7,13,14/E:(5,6)(7,8)/rA:30nCCCCCCCCCCCCOOHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;s6s7;s8;s10;s11;d7;s7s12;s1;s2;s3;s4;s5;s8;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;0,4.0104,0;-4.3301,2.5104,0;0,3.0104,0;-3.4641,3.0104,0;-2.5981,3.5104,0;-1.7321,4.0104,0;.866,4.5104,0;-.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;-4.5801,2.9434,0;-4.0801,2.0774,0;-4.7631,2.2604,0;-.5,3.0104,0;.5,3.0104,0;-3.2141,2.5774,0;-3.7141,3.4434,0;-2.3481,3.0774,0;-2.8481,3.9434,0;-1.4821,3.5774,0;-1.9821,4.4434,0;
Duplicates	ChEBI179903
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179750-0000179999/ChEBI179903.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179750-0000179999/ChEBI179903.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179750-0000179999/ChEBI179903.sdf