CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI187292_s0 (101724)

Formula C₁₆H₂₈O₂

MW 252.4

InChIKey ASUUBOCEHJFFRV-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 46

Number_Heavy_Atoms 18

Number_Rings 0

Number_Bonds 45

Rotat_Bonds 12

Unbranched_Chain 11

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 5.16

logP 4.6585

PSA 26.3

MR 79.363

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -107.07962

PM7_Total_Energy_ev -2934.26465

PM7_Electronic_Energy_ev -19415.62583

PM7_Dipole_Debye 2.18161

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.746

PM7_LUMO_Energy_ev 0.933

PM7_COSMO_Area_square_ang 353.55

PM7_COSMO_Volue_cubic_ang 371.98

PM7_Electron_Affinity_ev -0.933

PM7_Ionization_Energy_ev 9.746

PM7_Energy_Gap_ev 10.679

PM7_Global_Hardness_ev 5.3395

PM7_Global_Softness_ev 0.18728345350688266

PM7_Chemical_Potential_ev -4.4065

PM7_Electronigativity_ev 4.4065

PM7_Back_Donation_Energy_ev -1.334875

PM7_Electrophilicity_ev 1.8182640930798764

OPENEYE_Name [(9~{Z},11~{S})-11-methyltrideca-9,12-dienyl] acetate

SMILES C=CC(C=CCCCCCCCCOC(=O)C)C

Canonical_SMILES C=C[C@@H](/C=CCCCCCCCCOC(=O)C)C

InChI 1/C16H28O2/c1-4-15(2)13-11-9-7-5-6-8-10-12-14-18-16(3)17/h4,11,13,15H,1,5-10,12,14H2,2-3H3

InChI_3D 1S/C16H28O2/c1-4-15(2)13-11-9-7-5-6-8-10-12-14-18-16(3)17/h4,11,13,15H,1,5-10,12,14H2,2-3H3/b13-11-/t15-/m0/s1

AuxInfo 1/0/N:1,7,6,2,10,11,9,12,8,13,3,14,4,15,16,5,17,18/rA:46cCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;w3;;s5;;s3;s8;s9;s10;s11;s12;s13;s14;s2s4s7;d5;s5s15;s1;s1;s2;s3;s4;s6;s6;s6;s7;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;/rC:;1,0,0;3.2321,.866,0;2.366,.366,0;11.8923,-3.134,0;12.7583,-3.634,0;.634,1.366,0;4.0981,.366,0;4.9641,-.134,0;5.8301,-.634,0;6.6962,-1.134,0;7.5622,-1.634,0;8.4282,-2.134,0;9.2942,-2.634,0;10.1603,-3.134,0;1.5,.866,0;11.8923,-2.134,0;11.0263,-3.634,0;-.25,-.433,0;-.25,.433,0;1.25,-.433,0;3.2321,1.366,0;2.366,-.134,0;13.0083,-3.201,0;12.5083,-4.067,0;13.1913,-3.884,0;.884,1.799,0;.384,.933,0;.201,1.616,0;4.3481,.799,0;3.8481,-.067,0;5.2141,.299,0;4.7141,-.567,0;6.0801,-.201,0;5.5801,-1.067,0;6.9462,-.701,0;6.4462,-1.567,0;7.8122,-1.201,0;7.3122,-2.067,0;8.6782,-1.701,0;8.1782,-2.567,0;9.5442,-2.201,0;9.0442,-3.067,0;10.4103,-2.701,0;9.9103,-3.567,0;1.75,1.299,0;

Duplicates ChEBI187292_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187292_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187292_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187292_s0.sdf

Formula	C₁₆H₂₈O₂
MW	252.4
InChIKey	ASUUBOCEHJFFRV-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	46
Number_Heavy_Atoms	18
Number_Rings	0
Number_Bonds	45
Rotat_Bonds	12
Unbranched_Chain	11
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	5.16
logP	4.6585
PSA	26.3
MR	79.363
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-107.07962
PM7_Total_Energy_ev	-2934.26465
PM7_Electronic_Energy_ev	-19415.62583
PM7_Dipole_Debye	2.18161
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.746
PM7_LUMO_Energy_ev	0.933
PM7_COSMO_Area_square_ang	353.55
PM7_COSMO_Volue_cubic_ang	371.98
PM7_Electron_Affinity_ev	-0.933
PM7_Ionization_Energy_ev	9.746
PM7_Energy_Gap_ev	10.679
PM7_Global_Hardness_ev	5.3395
PM7_Global_Softness_ev	0.18728345350688266
PM7_Chemical_Potential_ev	-4.4065
PM7_Electronigativity_ev	4.4065
PM7_Back_Donation_Energy_ev	-1.334875
PM7_Electrophilicity_ev	1.8182640930798764
OPENEYE_Name	[(9~{Z},11~{S})-11-methyltrideca-9,12-dienyl] acetate
SMILES	C=CC(C=CCCCCCCCCOC(=O)C)C
Canonical_SMILES	C=C[C@@H](/C=CCCCCCCCCOC(=O)C)C
InChI	1/C16H28O2/c1-4-15(2)13-11-9-7-5-6-8-10-12-14-18-16(3)17/h4,11,13,15H,1,5-10,12,14H2,2-3H3
InChI_3D	1S/C16H28O2/c1-4-15(2)13-11-9-7-5-6-8-10-12-14-18-16(3)17/h4,11,13,15H,1,5-10,12,14H2,2-3H3/b13-11-/t15-/m0/s1
AuxInfo	1/0/N:1,7,6,2,10,11,9,12,8,13,3,14,4,15,16,5,17,18/rA:46cCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;w3;;s5;;s3;s8;s9;s10;s11;s12;s13;s14;s2s4s7;d5;s5s15;s1;s1;s2;s3;s4;s6;s6;s6;s7;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;/rC:;1,0,0;3.2321,.866,0;2.366,.366,0;11.8923,-3.134,0;12.7583,-3.634,0;.634,1.366,0;4.0981,.366,0;4.9641,-.134,0;5.8301,-.634,0;6.6962,-1.134,0;7.5622,-1.634,0;8.4282,-2.134,0;9.2942,-2.634,0;10.1603,-3.134,0;1.5,.866,0;11.8923,-2.134,0;11.0263,-3.634,0;-.25,-.433,0;-.25,.433,0;1.25,-.433,0;3.2321,1.366,0;2.366,-.134,0;13.0083,-3.201,0;12.5083,-4.067,0;13.1913,-3.884,0;.884,1.799,0;.384,.933,0;.201,1.616,0;4.3481,.799,0;3.8481,-.067,0;5.2141,.299,0;4.7141,-.567,0;6.0801,-.201,0;5.5801,-1.067,0;6.9462,-.701,0;6.4462,-1.567,0;7.8122,-1.201,0;7.3122,-2.067,0;8.6782,-1.701,0;8.1782,-2.567,0;9.5442,-2.201,0;9.0442,-3.067,0;10.4103,-2.701,0;9.9103,-3.567,0;1.75,1.299,0;
Duplicates	ChEBI187292_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187292_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187292_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187292_s0.sdf