CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI190831_s0 (104714)

Formula C₁₅H₂₀O₂

MW 232.32

InChIKey FJUFHFFGWRXBHG-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 37

Number_Heavy_Atoms 17

Number_Rings 1

Number_Bonds 37

Rotat_Bonds 8

Unbranched_Chain 5

Chiral_Centers 1

ONatoms 2

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 4.15

logP 3.2101

PSA 37.3

MR 71.5438

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -68.46186

PM7_Total_Energy_ev -2702.77933

PM7_Electronic_Energy_ev -17882.48592

PM7_Dipole_Debye 4.22808

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.014

PM7_LUMO_Energy_ev -0.704

PM7_COSMO_Area_square_ang 290.51

PM7_COSMO_Volue_cubic_ang 316.28

PM7_Electron_Affinity_ev 0.704

PM7_Ionization_Energy_ev 10.014

PM7_Energy_Gap_ev 9.31

PM7_Global_Hardness_ev 4.655

PM7_Global_Softness_ev 0.21482277121374865

PM7_Chemical_Potential_ev -5.359

PM7_Electronigativity_ev 5.359

PM7_Back_Donation_Energy_ev -1.16375

PM7_Electrophilicity_ev 3.0847348012889366

OPENEYE_Name (2~{Z},3~{S})-2-benzylidene-3-hydroxy-octanal

SMILES c1ccc(cc1)C=C(C=O)C(CCCCC)O

Canonical_SMILES CCCCC[C@@H](/C(=C/c1ccccc1)/C=O)O

InChI 1/C15H20O2/c1-2-3-5-10-15(17)14(12-16)11-13-8-6-4-7-9-13/h4,6-9,11-12,15,17H,2-3,5,10H2,1H3

InChI_3D 1S/C15H20O2/c1-2-3-5-10-15(17)14(12-16)11-13-8-6-4-7-9-13/h4,6-9,11-12,15,17H,2-3,5,10H2,1H3/b14-11+/t15-/m0/s1

AuxInfo 1/0/N:10,11,12,1,13,2,3,4,5,14,7,8,6,9,15,16,17/E:(6,7)(8,9)/rA:37cCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s6;;w7s8;;s10;s11;s12;s13;s9s14;d8;s15;s1;s2;s3;s4;s5;s7;s8;s10;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s17;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;0,3.7604,0;-1.7321,3.7604,0;-.866,4.2604,0;-.866,10.2604,0;-.866,9.2604,0;-.866,8.2604,0;-.866,7.2604,0;-.866,6.2604,0;-.866,5.2604,0;-2.5981,4.2604,0;-1.866,5.2604,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;.433,4.0104,0;-1.7321,3.2604,0;-.366,10.2604,0;-1.366,10.2604,0;-.866,10.7604,0;-1.366,9.2604,0;-.366,9.2604,0;-1.366,8.2604,0;-.366,8.2604,0;-.366,7.2604,0;-1.366,7.2604,0;-.366,6.2604,0;-1.366,6.2604,0;-.366,5.2604,0;-2.116,5.6934,0;

Duplicates ChEBI190831_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190831_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190831_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190831_s0.sdf

Formula	C₁₅H₂₀O₂
MW	232.32
InChIKey	FJUFHFFGWRXBHG-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	37
Number_Heavy_Atoms	17
Number_Rings	1
Number_Bonds	37
Rotat_Bonds	8
Unbranched_Chain	5
Chiral_Centers	1
ONatoms	2
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	4.15
logP	3.2101
PSA	37.3
MR	71.5438
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-68.46186
PM7_Total_Energy_ev	-2702.77933
PM7_Electronic_Energy_ev	-17882.48592
PM7_Dipole_Debye	4.22808
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.014
PM7_LUMO_Energy_ev	-0.704
PM7_COSMO_Area_square_ang	290.51
PM7_COSMO_Volue_cubic_ang	316.28
PM7_Electron_Affinity_ev	0.704
PM7_Ionization_Energy_ev	10.014
PM7_Energy_Gap_ev	9.31
PM7_Global_Hardness_ev	4.655
PM7_Global_Softness_ev	0.21482277121374865
PM7_Chemical_Potential_ev	-5.359
PM7_Electronigativity_ev	5.359
PM7_Back_Donation_Energy_ev	-1.16375
PM7_Electrophilicity_ev	3.0847348012889366
OPENEYE_Name	(2~{Z},3~{S})-2-benzylidene-3-hydroxy-octanal
SMILES	c1ccc(cc1)C=C(C=O)C(CCCCC)O
Canonical_SMILES	CCCCC[C@@H](/C(=C/c1ccccc1)/C=O)O
InChI	1/C15H20O2/c1-2-3-5-10-15(17)14(12-16)11-13-8-6-4-7-9-13/h4,6-9,11-12,15,17H,2-3,5,10H2,1H3
InChI_3D	1S/C15H20O2/c1-2-3-5-10-15(17)14(12-16)11-13-8-6-4-7-9-13/h4,6-9,11-12,15,17H,2-3,5,10H2,1H3/b14-11+/t15-/m0/s1
AuxInfo	1/0/N:10,11,12,1,13,2,3,4,5,14,7,8,6,9,15,16,17/E:(6,7)(8,9)/rA:37cCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s6;;w7s8;;s10;s11;s12;s13;s9s14;d8;s15;s1;s2;s3;s4;s5;s7;s8;s10;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s17;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;0,3.7604,0;-1.7321,3.7604,0;-.866,4.2604,0;-.866,10.2604,0;-.866,9.2604,0;-.866,8.2604,0;-.866,7.2604,0;-.866,6.2604,0;-.866,5.2604,0;-2.5981,4.2604,0;-1.866,5.2604,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;.433,4.0104,0;-1.7321,3.2604,0;-.366,10.2604,0;-1.366,10.2604,0;-.866,10.7604,0;-1.366,9.2604,0;-.366,9.2604,0;-1.366,8.2604,0;-.366,8.2604,0;-.366,7.2604,0;-1.366,7.2604,0;-.366,6.2604,0;-1.366,6.2604,0;-.366,5.2604,0;-2.116,5.6934,0;
Duplicates	ChEBI190831_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190831_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190831_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190831_s0.sdf