CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI186906_s0 (101384)

Formula C₁₉H₂₄O₂

MW 284.4

InChIKey DPFUEXLIKDHJNB-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 45

Number_Heavy_Atoms 21

Number_Rings 1

Number_Bonds 45

Rotat_Bonds 8

Unbranched_Chain 3

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 1

XLogP3 0

XLogP 5.2

logP 4.9341

PSA 26.3

MR 89.785

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -47.63299

PM7_Total_Energy_ev -3247.5778

PM7_Electronic_Energy_ev -23522.45479

PM7_Dipole_Debye 1.92796

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.323

PM7_LUMO_Energy_ev -0.666

PM7_COSMO_Area_square_ang 357.24

PM7_COSMO_Volue_cubic_ang 393.78

PM7_Electron_Affinity_ev 0.666

PM7_Ionization_Energy_ev 9.323

PM7_Energy_Gap_ev 8.657

PM7_Global_Hardness_ev 4.3285

PM7_Global_Softness_ev 0.23102691463555505

PM7_Chemical_Potential_ev -4.9945

PM7_Electronigativity_ev 4.9945

PM7_Back_Donation_Energy_ev -1.082125

PM7_Electrophilicity_ev 2.881486687074044

OPENEYE_Name [(1~{R})-1,5-dimethyl-1-vinyl-hex-4-enyl] (~{E})-3-phenylprop-2-enoate

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

Canonical_SMILES C=C[C@](OC(=O)/C=C/c1ccccc1)(CCC=C(C)C)C

InChI 1/C19H24O2/c1-5-19(4,15-9-10-16(2)3)21-18(20)14-13-17-11-7-6-8-12-17/h5-8,10-14H,1,9,15H2,2-4H3

InChI_3D 1S/C19H24O2/c1-5-19(4,15-9-10-16(2)3)21-18(20)14-13-17-11-7-6-8-12-17/h5-8,10-14H,1,9,15H2,2-4H3/b14-13+/t19-/m0/s1

AuxInfo 1/0/N:7,14,15,16,10,1,2,3,17,11,4,5,8,9,18,12,6,13,19,20,21/E:(2,3)(7,8)(11,12)/rA:45cCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s6;w8;d7;;d11;s9;s12;s12;;s11;s17;s10s16s18;d13;s13s19;s1;s2;s3;s4;s5;s7;s7;s8;s9;s10;s11;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s18;s18;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-2.5981,7.5104,0;0,3.0104,0;-.866,3.5104,0;-1.7321,7.0104,0;-4.7321,6.0104,0;-5.2321,5.1444,0;-.866,4.5104,0;-6.2321,5.1444,0;-4.7321,4.2783,0;-.7321,6.0104,0;-3.7321,6.0104,0;-2.7321,6.0104,0;-1.7321,6.0104,0;0,5.0104,0;-1.7321,5.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-2.5981,8.0104,0;-3.0311,7.2604,0;.433,3.2604,0;-1.299,3.2604,0;-1.299,7.2604,0;-4.9821,6.4434,0;-6.2321,5.6444,0;-6.2321,4.6444,0;-6.7321,5.1444,0;-5.1651,4.0283,0;-4.299,4.5283,0;-4.4821,3.8453,0;-.7321,5.5104,0;-.7321,6.5104,0;-.2321,6.0104,0;-3.7321,5.5104,0;-3.7321,6.5104,0;-2.7321,5.5104,0;-2.7321,6.5104,0;

Duplicates ChEBI186906_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186906_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186906_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186906_s0.sdf

Formula	C₁₉H₂₄O₂
MW	284.4
InChIKey	DPFUEXLIKDHJNB-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	45
Number_Heavy_Atoms	21
Number_Rings	1
Number_Bonds	45
Rotat_Bonds	8
Unbranched_Chain	3
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	1
XLogP3	0
XLogP	5.2
logP	4.9341
PSA	26.3
MR	89.785
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-47.63299
PM7_Total_Energy_ev	-3247.5778
PM7_Electronic_Energy_ev	-23522.45479
PM7_Dipole_Debye	1.92796
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.323
PM7_LUMO_Energy_ev	-0.666
PM7_COSMO_Area_square_ang	357.24
PM7_COSMO_Volue_cubic_ang	393.78
PM7_Electron_Affinity_ev	0.666
PM7_Ionization_Energy_ev	9.323
PM7_Energy_Gap_ev	8.657
PM7_Global_Hardness_ev	4.3285
PM7_Global_Softness_ev	0.23102691463555505
PM7_Chemical_Potential_ev	-4.9945
PM7_Electronigativity_ev	4.9945
PM7_Back_Donation_Energy_ev	-1.082125
PM7_Electrophilicity_ev	2.881486687074044
OPENEYE_Name	[(1~{R})-1,5-dimethyl-1-vinyl-hex-4-enyl] (~{E})-3-phenylprop-2-enoate
SMILES	c1ccc(cc1)C=CC(=O)OC(C=C)(C)CCC=C(C)C
Canonical_SMILES	C=C[C@](OC(=O)/C=C/c1ccccc1)(CCC=C(C)C)C
InChI	1/C19H24O2/c1-5-19(4,15-9-10-16(2)3)21-18(20)14-13-17-11-7-6-8-12-17/h5-8,10-14H,1,9,15H2,2-4H3
InChI_3D	1S/C19H24O2/c1-5-19(4,15-9-10-16(2)3)21-18(20)14-13-17-11-7-6-8-12-17/h5-8,10-14H,1,9,15H2,2-4H3/b14-13+/t19-/m0/s1
AuxInfo	1/0/N:7,14,15,16,10,1,2,3,17,11,4,5,8,9,18,12,6,13,19,20,21/E:(2,3)(7,8)(11,12)/rA:45cCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s6;w8;d7;;d11;s9;s12;s12;;s11;s17;s10s16s18;d13;s13s19;s1;s2;s3;s4;s5;s7;s7;s8;s9;s10;s11;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s18;s18;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-2.5981,7.5104,0;0,3.0104,0;-.866,3.5104,0;-1.7321,7.0104,0;-4.7321,6.0104,0;-5.2321,5.1444,0;-.866,4.5104,0;-6.2321,5.1444,0;-4.7321,4.2783,0;-.7321,6.0104,0;-3.7321,6.0104,0;-2.7321,6.0104,0;-1.7321,6.0104,0;0,5.0104,0;-1.7321,5.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-2.5981,8.0104,0;-3.0311,7.2604,0;.433,3.2604,0;-1.299,3.2604,0;-1.299,7.2604,0;-4.9821,6.4434,0;-6.2321,5.6444,0;-6.2321,4.6444,0;-6.7321,5.1444,0;-5.1651,4.0283,0;-4.299,4.5283,0;-4.4821,3.8453,0;-.7321,5.5104,0;-.7321,6.5104,0;-.2321,6.0104,0;-3.7321,5.5104,0;-3.7321,6.5104,0;-2.7321,5.5104,0;-2.7321,6.5104,0;
Duplicates	ChEBI186906_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186906_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186906_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186906_s0.sdf