CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI191563 (105352)

Formula C₁₆H₂₂O₂

MW 246.35

InChIKey DCXNRXBLAGAHIL-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 40

Number_Heavy_Atoms 18

Number_Rings 1

Number_Bonds 40

Rotat_Bonds 9

Unbranched_Chain 8

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 1

XLogP3 0

XLogP 5.32

logP 4.2134

PSA 26.3

MR 76.274

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -78.56752

PM7_Total_Energy_ev -2853.08991

PM7_Electronic_Energy_ev -18008.10291

PM7_Dipole_Debye 1.87661

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.666

PM7_LUMO_Energy_ev -0.754

PM7_COSMO_Area_square_ang 328.04

PM7_COSMO_Volue_cubic_ang 338.39

PM7_Electron_Affinity_ev 0.754

PM7_Ionization_Energy_ev 9.666

PM7_Energy_Gap_ev 8.912

PM7_Global_Hardness_ev 4.456

PM7_Global_Softness_ev 0.2244165170556553

PM7_Chemical_Potential_ev -5.21

PM7_Electronigativity_ev 5.21

PM7_Back_Donation_Energy_ev -1.114

PM7_Electrophilicity_ev 3.0457921903052063

OPENEYE_Name heptyl (~{E})-3-phenylprop-2-enoate

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

Canonical_SMILES CCCCCCCOC(=O)/C=C/c1ccccc1

InChI 1/C16H22O2/c1-2-3-4-5-9-14-18-16(17)13-12-15-10-7-6-8-11-15/h6-8,10-13H,2-5,9,14H2,1H3

InChI_3D 1S/C16H22O2/c1-2-3-4-5-9-14-18-16(17)13-12-15-10-7-6-8-11-15/h6-8,10-13H,2-5,9,14H2,1H3/b13-12+

AuxInfo 1/0/N:10,11,12,13,14,1,2,3,15,4,5,7,8,16,6,9,17,18/E:(7,8)(10,11)/rA:40nCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s6;w7;s8;;s10;s11;s12;s13;s14;s15;d9;s9s16;s1;s2;s3;s4;s5;s7;s8;s10;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;0,3.0104,0;-.866,3.5104,0;-.866,4.5104,0;-1.7321,12.0104,0;-1.7321,11.0104,0;-1.7321,10.0104,0;-1.7321,9.0104,0;-1.7321,8.0104,0;-1.7321,7.0104,0;-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;.433,3.2604,0;-1.299,3.2604,0;-1.2321,12.0104,0;-2.2321,12.0104,0;-1.7321,12.5104,0;-2.2321,11.0104,0;-1.2321,11.0104,0;-2.2321,10.0104,0;-1.2321,10.0104,0;-1.2321,9.0104,0;-2.2321,9.0104,0;-1.2321,8.0104,0;-2.2321,8.0104,0;-1.2321,7.0104,0;-2.2321,7.0104,0;-1.2321,6.0104,0;-2.2321,6.0104,0;

Duplicates ChEBI191563

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191563.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191563.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191563.sdf

Formula	C₁₆H₂₂O₂
MW	246.35
InChIKey	DCXNRXBLAGAHIL-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	40
Number_Heavy_Atoms	18
Number_Rings	1
Number_Bonds	40
Rotat_Bonds	9
Unbranched_Chain	8
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	1
XLogP3	0
XLogP	5.32
logP	4.2134
PSA	26.3
MR	76.274
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-78.56752
PM7_Total_Energy_ev	-2853.08991
PM7_Electronic_Energy_ev	-18008.10291
PM7_Dipole_Debye	1.87661
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.666
PM7_LUMO_Energy_ev	-0.754
PM7_COSMO_Area_square_ang	328.04
PM7_COSMO_Volue_cubic_ang	338.39
PM7_Electron_Affinity_ev	0.754
PM7_Ionization_Energy_ev	9.666
PM7_Energy_Gap_ev	8.912
PM7_Global_Hardness_ev	4.456
PM7_Global_Softness_ev	0.2244165170556553
PM7_Chemical_Potential_ev	-5.21
PM7_Electronigativity_ev	5.21
PM7_Back_Donation_Energy_ev	-1.114
PM7_Electrophilicity_ev	3.0457921903052063
OPENEYE_Name	heptyl (~{E})-3-phenylprop-2-enoate
SMILES	c1ccc(cc1)C=CC(=O)OCCCCCCC
Canonical_SMILES	CCCCCCCOC(=O)/C=C/c1ccccc1
InChI	1/C16H22O2/c1-2-3-4-5-9-14-18-16(17)13-12-15-10-7-6-8-11-15/h6-8,10-13H,2-5,9,14H2,1H3
InChI_3D	1S/C16H22O2/c1-2-3-4-5-9-14-18-16(17)13-12-15-10-7-6-8-11-15/h6-8,10-13H,2-5,9,14H2,1H3/b13-12+
AuxInfo	1/0/N:10,11,12,13,14,1,2,3,15,4,5,7,8,16,6,9,17,18/E:(7,8)(10,11)/rA:40nCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s6;w7;s8;;s10;s11;s12;s13;s14;s15;d9;s9s16;s1;s2;s3;s4;s5;s7;s8;s10;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;0,3.0104,0;-.866,3.5104,0;-.866,4.5104,0;-1.7321,12.0104,0;-1.7321,11.0104,0;-1.7321,10.0104,0;-1.7321,9.0104,0;-1.7321,8.0104,0;-1.7321,7.0104,0;-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;.433,3.2604,0;-1.299,3.2604,0;-1.2321,12.0104,0;-2.2321,12.0104,0;-1.7321,12.5104,0;-2.2321,11.0104,0;-1.2321,11.0104,0;-2.2321,10.0104,0;-1.2321,10.0104,0;-1.2321,9.0104,0;-2.2321,9.0104,0;-1.2321,8.0104,0;-2.2321,8.0104,0;-1.2321,7.0104,0;-2.2321,7.0104,0;-1.2321,6.0104,0;-2.2321,6.0104,0;
Duplicates	ChEBI191563
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191563.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191563.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191563.sdf