CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI180845 (96626)

Formula C₁₄H₁₈O₂

MW 218.3

InChIKey OKLPIYCKVVLHCP-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 34

Number_Heavy_Atoms 16

Number_Rings 1

Number_Bonds 34

Rotat_Bonds 5

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 3.59

logP 3.127

PSA 26.3

MR 65.906

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -76.04315

PM7_Total_Energy_ev -2553.39506

PM7_Electronic_Energy_ev -16859.71356

PM7_Dipole_Debye 1.76964

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.368

PM7_LUMO_Energy_ev 0.038

PM7_COSMO_Area_square_ang 265.64

PM7_COSMO_Volue_cubic_ang 293.09

PM7_Electron_Affinity_ev -0.038

PM7_Ionization_Energy_ev 9.368

PM7_Energy_Gap_ev 9.406

PM7_Global_Hardness_ev 4.703

PM7_Global_Softness_ev 0.212630236019562

PM7_Chemical_Potential_ev -4.665

PM7_Electronigativity_ev 4.665

PM7_Back_Donation_Energy_ev -1.17575

PM7_Electrophilicity_ev 2.313653519030406

OPENEYE_Name (1,1-dimethyl-2-phenyl-ethyl) (~{E})-but-2-enoate

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

Canonical_SMILES C/C=C/C(=O)OC(Cc1ccccc1)(C)C

InChI 1/C14H18O2/c1-4-8-13(15)16-14(2,3)11-12-9-6-5-7-10-12/h4-10H,11H2,1-3H3

InChI_3D 1S/C14H18O2/c1-4-8-13(15)16-14(2,3)11-12-9-6-5-7-10-12/h4-10H,11H2,1-3H3/b8-4+

AuxInfo 1/0/N:10,11,12,8,1,2,3,7,4,5,13,6,9,14,15,16/E:(2,3)(6,7)(9,10)/rA:34nCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;w7;s7;s8;;;s6;s11s12s13;d9;s9s14;s1;s2;s3;s4;s5;s7;s8;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;2.5,4.8764,0;3,5.7425,0;1.5,4.8764,0;4,5.7425,0;-1,4.0104,0;0,5.0104,0;0,3.0104,0;0,4.0104,0;1,5.7425,0;1,4.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;2.75,4.4434,0;2.75,6.1755,0;4,5.2425,0;4,6.2425,0;4.5,5.7425,0;-1,3.5104,0;-1,4.5104,0;-1.5,4.0104,0;.5,5.0104,0;-.5,5.0104,0;0,5.5104,0;-.5,3.0104,0;.5,3.0104,0;

Duplicates ChEBI180845

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180750-0000180999/ChEBI180845.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180750-0000180999/ChEBI180845.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180750-0000180999/ChEBI180845.sdf

Formula	C₁₄H₁₈O₂
MW	218.3
InChIKey	OKLPIYCKVVLHCP-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	34
Number_Heavy_Atoms	16
Number_Rings	1
Number_Bonds	34
Rotat_Bonds	5
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	3.59
logP	3.127
PSA	26.3
MR	65.906
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-76.04315
PM7_Total_Energy_ev	-2553.39506
PM7_Electronic_Energy_ev	-16859.71356
PM7_Dipole_Debye	1.76964
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.368
PM7_LUMO_Energy_ev	0.038
PM7_COSMO_Area_square_ang	265.64
PM7_COSMO_Volue_cubic_ang	293.09
PM7_Electron_Affinity_ev	-0.038
PM7_Ionization_Energy_ev	9.368
PM7_Energy_Gap_ev	9.406
PM7_Global_Hardness_ev	4.703
PM7_Global_Softness_ev	0.212630236019562
PM7_Chemical_Potential_ev	-4.665
PM7_Electronigativity_ev	4.665
PM7_Back_Donation_Energy_ev	-1.17575
PM7_Electrophilicity_ev	2.313653519030406
OPENEYE_Name	(1,1-dimethyl-2-phenyl-ethyl) (~{E})-but-2-enoate
SMILES	c1ccc(cc1)CC(C)(C)OC(=O)C=CC
Canonical_SMILES	C/C=C/C(=O)OC(Cc1ccccc1)(C)C
InChI	1/C14H18O2/c1-4-8-13(15)16-14(2,3)11-12-9-6-5-7-10-12/h4-10H,11H2,1-3H3
InChI_3D	1S/C14H18O2/c1-4-8-13(15)16-14(2,3)11-12-9-6-5-7-10-12/h4-10H,11H2,1-3H3/b8-4+
AuxInfo	1/0/N:10,11,12,8,1,2,3,7,4,5,13,6,9,14,15,16/E:(2,3)(6,7)(9,10)/rA:34nCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;w7;s7;s8;;;s6;s11s12s13;d9;s9s14;s1;s2;s3;s4;s5;s7;s8;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;2.5,4.8764,0;3,5.7425,0;1.5,4.8764,0;4,5.7425,0;-1,4.0104,0;0,5.0104,0;0,3.0104,0;0,4.0104,0;1,5.7425,0;1,4.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;2.75,4.4434,0;2.75,6.1755,0;4,5.2425,0;4,6.2425,0;4.5,5.7425,0;-1,3.5104,0;-1,4.5104,0;-1.5,4.0104,0;.5,5.0104,0;-.5,5.0104,0;0,5.5104,0;-.5,3.0104,0;.5,3.0104,0;
Duplicates	ChEBI180845
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180750-0000180999/ChEBI180845.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180750-0000180999/ChEBI180845.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180750-0000180999/ChEBI180845.sdf