CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI184552 (99252)

Formula C₁₄H₂₄O₂

MW 224.34

InChIKey ZKUWHODMAHRIFM-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 40

Number_Heavy_Atoms 16

Number_Rings 0

Number_Bonds 39

Rotat_Bonds 10

Unbranched_Chain 13

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 4.17

logP 4.0224

PSA 26.3

MR 69.749

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -103.19517

PM7_Total_Energy_ev -2634.6136

PM7_Electronic_Energy_ev -16642.63057

PM7_Dipole_Debye 2.47117

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.029

PM7_LUMO_Energy_ev 0.17

PM7_COSMO_Area_square_ang 320.86

PM7_COSMO_Volue_cubic_ang 324.83

PM7_Electron_Affinity_ev -0.17

PM7_Ionization_Energy_ev 9.029

PM7_Energy_Gap_ev 9.199

PM7_Global_Hardness_ev 4.5995

PM7_Global_Softness_ev 0.2174149364061311

PM7_Chemical_Potential_ev -4.4295

PM7_Electronigativity_ev 4.4295

PM7_Back_Donation_Energy_ev -1.149875

PM7_Electrophilicity_ev 2.1328916458310685

OPENEYE_Name [(3~{E},5~{Z})-dodeca-3,5-dienyl] acetate

SMILES C(=CCCCCCC)C=CCCOC(=O)C

Canonical_SMILES CCCCCC/C=CC=CCCOC(=O)C

InChI 1/C14H24O2/c1-3-4-5-6-7-8-9-10-11-12-13-16-14(2)15/h8-11H,3-7,12-13H2,1-2H3

InChI_3D 1S/C14H24O2/c1-3-4-5-6-7-8-9-10-11-12-13-16-14(2)15/h8-11H,3-7,12-13H2,1-2H3/b9-8-,11-10+

AuxInfo 1/0/N:7,6,10,12,13,11,8,3,1,2,4,9,14,5,15,16/rA:40nCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;w1;w2;;s5;;s3;s4;s7;s8;s10;s11s12;s9;d5;s5s14;s1;s2;s3;s4;s6;s6;s6;s7;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;/rC:;-.5,-.866,0;-.5,.866,0;-1.5,-.866,0;-2.5,-4.3301,0;-3,-5.1962,0;2.5,6.0622,0;0,1.7321,0;-2,-1.7321,0;2,5.1962,0;.5,2.5981,0;1.5,4.3301,0;1,3.4641,0;-2.5,-2.5981,0;-1.5,-4.3301,0;-3,-3.4641,0;.5,0,0;-.25,-1.299,0;-1,.866,0;-1.75,-.433,0;-2.567,-5.4462,0;-3.433,-4.9462,0;-3.25,-5.6292,0;2.067,6.3122,0;2.933,5.8122,0;2.75,6.4952,0;-.433,1.9821,0;.433,1.4821,0;-2.433,-1.4821,0;-1.567,-1.9821,0;2.433,4.9462,0;1.567,5.4462,0;.067,2.8481,0;.933,2.3481,0;1.933,4.0801,0;1.067,4.5801,0;.567,3.7141,0;1.433,3.2141,0;-2.067,-2.8481,0;-2.933,-2.3481,0;

Duplicates ChEBI184552

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184552.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184552.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184552.sdf

Formula	C₁₄H₂₄O₂
MW	224.34
InChIKey	ZKUWHODMAHRIFM-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	40
Number_Heavy_Atoms	16
Number_Rings	0
Number_Bonds	39
Rotat_Bonds	10
Unbranched_Chain	13
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	4.17
logP	4.0224
PSA	26.3
MR	69.749
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-103.19517
PM7_Total_Energy_ev	-2634.6136
PM7_Electronic_Energy_ev	-16642.63057
PM7_Dipole_Debye	2.47117
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.029
PM7_LUMO_Energy_ev	0.17
PM7_COSMO_Area_square_ang	320.86
PM7_COSMO_Volue_cubic_ang	324.83
PM7_Electron_Affinity_ev	-0.17
PM7_Ionization_Energy_ev	9.029
PM7_Energy_Gap_ev	9.199
PM7_Global_Hardness_ev	4.5995
PM7_Global_Softness_ev	0.2174149364061311
PM7_Chemical_Potential_ev	-4.4295
PM7_Electronigativity_ev	4.4295
PM7_Back_Donation_Energy_ev	-1.149875
PM7_Electrophilicity_ev	2.1328916458310685
OPENEYE_Name	[(3~{E},5~{Z})-dodeca-3,5-dienyl] acetate
SMILES	C(=CCCCCCC)C=CCCOC(=O)C
Canonical_SMILES	CCCCCC/C=CC=CCCOC(=O)C
InChI	1/C14H24O2/c1-3-4-5-6-7-8-9-10-11-12-13-16-14(2)15/h8-11H,3-7,12-13H2,1-2H3
InChI_3D	1S/C14H24O2/c1-3-4-5-6-7-8-9-10-11-12-13-16-14(2)15/h8-11H,3-7,12-13H2,1-2H3/b9-8-,11-10+
AuxInfo	1/0/N:7,6,10,12,13,11,8,3,1,2,4,9,14,5,15,16/rA:40nCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;w1;w2;;s5;;s3;s4;s7;s8;s10;s11s12;s9;d5;s5s14;s1;s2;s3;s4;s6;s6;s6;s7;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;/rC:;-.5,-.866,0;-.5,.866,0;-1.5,-.866,0;-2.5,-4.3301,0;-3,-5.1962,0;2.5,6.0622,0;0,1.7321,0;-2,-1.7321,0;2,5.1962,0;.5,2.5981,0;1.5,4.3301,0;1,3.4641,0;-2.5,-2.5981,0;-1.5,-4.3301,0;-3,-3.4641,0;.5,0,0;-.25,-1.299,0;-1,.866,0;-1.75,-.433,0;-2.567,-5.4462,0;-3.433,-4.9462,0;-3.25,-5.6292,0;2.067,6.3122,0;2.933,5.8122,0;2.75,6.4952,0;-.433,1.9821,0;.433,1.4821,0;-2.433,-1.4821,0;-1.567,-1.9821,0;2.433,4.9462,0;1.567,5.4462,0;.067,2.8481,0;.933,2.3481,0;1.933,4.0801,0;1.067,4.5801,0;.567,3.7141,0;1.433,3.2141,0;-2.067,-2.8481,0;-2.933,-2.3481,0;
Duplicates	ChEBI184552
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184552.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184552.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184552.sdf