CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI31339_m2_s0 (9314)

Formula C₁₈H₃₃I₂O₂

MW 535.27

InChIKey ITMYMILZKSEQKJ-FFDHSGEDNA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 56

Number_Heavy_Atoms 22

Number_Rings 0

Number_Bonds 55

Rotat_Bonds 17

Unbranched_Chain 7

Chiral_Centers 2

ONatoms 2

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 2

Lipinski_Violations 2

XLogP3 0

XLogP 9.15

logP 7.1595

PSA 37.3

MR 116.338

ABS 0.85

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -172.93864

PM7_Total_Energy_ev -3697.65677

PM7_Electronic_Energy_ev -28945.72831

PM7_Dipole_Debye 38.08294

PM7_Point_Group C1

PM7_HOMO_Energy_ev -4.39

PM7_LUMO_Energy_ev 1.75

PM7_COSMO_Area_square_ang 436.51

PM7_COSMO_Volue_cubic_ang 511.86

PM7_Electron_Affinity_ev -1.75

PM7_Ionization_Energy_ev 4.39

PM7_Energy_Gap_ev 6.14

PM7_Global_Hardness_ev 3.07

PM7_Global_Softness_ev 0.3257328990228013

PM7_Chemical_Potential_ev -1.32

PM7_Electronigativity_ev 1.32

PM7_Back_Donation_Energy_ev -0.7675

PM7_Electrophilicity_ev 0.28377850162866447

OPENEYE_Name (9~{S},12~{R})-9,12-diiodooctadecanoate

SMILES C(=O)(CCCCCCCC(CCC(CCCCCC)I)I)[O-]

Canonical_SMILES CCCCCC[C@H](CC[C@H](CCCCCCCC(=O)O)I)I

InChI 1/C18H34I2O2/c1-2-3-4-8-11-16(19)14-15-17(20)12-9-6-5-7-10-13-18(21)22/h16-17H,2-15H2,1H3,(H,21,22)/p-1/fC18H33I2O2/q-1

InChI_3D 1S/C18H34I2O2/c1-2-3-4-8-11-16(19)14-15-17(20)12-9-6-5-7-10-13-18(21)22/h16-17H,2-15H2,1H3,(H,21,22)/t16-,17+/m1/s1

AuxInfo 1/1/N:2,4,6,8,9,10,7,11,12,5,13,14,3,15,16,17,18,1,21,22,19,20/E:(21,22)/F:m/E:m/rA:55cCCCCCCCCCCCCCCCCCCO-OIIHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;s3;s4;s5;s6;s7;s9;s8;s10;s11;s12;;s15;s13s15;s14s16;s1;d1;s17;s18;s2;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;/rC:;-8.5,-14.7224,0;-.5,-.866,0;-8,-13.8564,0;-1,-1.7321,0;-7.5,-12.9904,0;-1.5,-2.5981,0;-7,-12.1244,0;-2,-3.4641,0;-2.5,-4.3301,0;-6.5,-11.2583,0;-3,-5.1962,0;-6,-10.3923,0;-3.5,-6.0622,0;-5,-8.6603,0;-4.5,-7.7942,0;-5.5,-9.5263,0;-4,-6.9282,0;-.5,.866,0;1,0,0;-6.366,-9.0263,0;-3.134,-7.4282,0;-8.067,-14.9724,0;-8.933,-14.4724,0;-8.75,-15.1554,0;-.067,-1.116,0;-.933,-.616,0;-8.433,-13.6064,0;-7.567,-14.1064,0;-.567,-1.9821,0;-1.433,-1.4821,0;-7.933,-12.7404,0;-7.067,-13.2404,0;-1.067,-2.8481,0;-1.933,-2.3481,0;-7.433,-11.8744,0;-6.567,-12.3744,0;-1.567,-3.7141,0;-2.433,-3.2141,0;-2.067,-4.5801,0;-2.933,-4.0801,0;-6.933,-11.0083,0;-6.067,-11.5083,0;-2.567,-5.4462,0;-3.433,-4.9462,0;-6.433,-10.1423,0;-5.567,-10.6423,0;-3.067,-6.3122,0;-3.933,-5.8122,0;-4.567,-8.9103,0;-5.433,-8.4103,0;-4.933,-7.5442,0;-4.067,-8.0442,0;-5.067,-9.7763,0;-4.433,-6.6782,0;

Duplicates ChEBI31339_m2_s0;ChEBI31339_m3_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031250-0000031499/ChEBI31339_m2_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031250-0000031499/ChEBI31339_m2_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031250-0000031499/ChEBI31339_m2_s0.sdf

Formula	C₁₈H₃₃I₂O₂
MW	535.27
InChIKey	ITMYMILZKSEQKJ-FFDHSGEDNA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	56
Number_Heavy_Atoms	22
Number_Rings	0
Number_Bonds	55
Rotat_Bonds	17
Unbranched_Chain	7
Chiral_Centers	2
ONatoms	2
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	2
Lipinski_Violations	2
XLogP3	0
XLogP	9.15
logP	7.1595
PSA	37.3
MR	116.338
ABS	0.85
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-172.93864
PM7_Total_Energy_ev	-3697.65677
PM7_Electronic_Energy_ev	-28945.72831
PM7_Dipole_Debye	38.08294
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-4.39
PM7_LUMO_Energy_ev	1.75
PM7_COSMO_Area_square_ang	436.51
PM7_COSMO_Volue_cubic_ang	511.86
PM7_Electron_Affinity_ev	-1.75
PM7_Ionization_Energy_ev	4.39
PM7_Energy_Gap_ev	6.14
PM7_Global_Hardness_ev	3.07
PM7_Global_Softness_ev	0.3257328990228013
PM7_Chemical_Potential_ev	-1.32
PM7_Electronigativity_ev	1.32
PM7_Back_Donation_Energy_ev	-0.7675
PM7_Electrophilicity_ev	0.28377850162866447
OPENEYE_Name	(9~{S},12~{R})-9,12-diiodooctadecanoate
SMILES	C(=O)(CCCCCCCC(CCC(CCCCCC)I)I)[O-]
Canonical_SMILES	CCCCCC[C@H](CC[C@H](CCCCCCCC(=O)O)I)I
InChI	1/C18H34I2O2/c1-2-3-4-8-11-16(19)14-15-17(20)12-9-6-5-7-10-13-18(21)22/h16-17H,2-15H2,1H3,(H,21,22)/p-1/fC18H33I2O2/q-1
InChI_3D	1S/C18H34I2O2/c1-2-3-4-8-11-16(19)14-15-17(20)12-9-6-5-7-10-13-18(21)22/h16-17H,2-15H2,1H3,(H,21,22)/t16-,17+/m1/s1
AuxInfo	1/1/N:2,4,6,8,9,10,7,11,12,5,13,14,3,15,16,17,18,1,21,22,19,20/E:(21,22)/F:m/E:m/rA:55cCCCCCCCCCCCCCCCCCCO-OIIHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;s3;s4;s5;s6;s7;s9;s8;s10;s11;s12;;s15;s13s15;s14s16;s1;d1;s17;s18;s2;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;/rC:;-8.5,-14.7224,0;-.5,-.866,0;-8,-13.8564,0;-1,-1.7321,0;-7.5,-12.9904,0;-1.5,-2.5981,0;-7,-12.1244,0;-2,-3.4641,0;-2.5,-4.3301,0;-6.5,-11.2583,0;-3,-5.1962,0;-6,-10.3923,0;-3.5,-6.0622,0;-5,-8.6603,0;-4.5,-7.7942,0;-5.5,-9.5263,0;-4,-6.9282,0;-.5,.866,0;1,0,0;-6.366,-9.0263,0;-3.134,-7.4282,0;-8.067,-14.9724,0;-8.933,-14.4724,0;-8.75,-15.1554,0;-.067,-1.116,0;-.933,-.616,0;-8.433,-13.6064,0;-7.567,-14.1064,0;-.567,-1.9821,0;-1.433,-1.4821,0;-7.933,-12.7404,0;-7.067,-13.2404,0;-1.067,-2.8481,0;-1.933,-2.3481,0;-7.433,-11.8744,0;-6.567,-12.3744,0;-1.567,-3.7141,0;-2.433,-3.2141,0;-2.067,-4.5801,0;-2.933,-4.0801,0;-6.933,-11.0083,0;-6.067,-11.5083,0;-2.567,-5.4462,0;-3.433,-4.9462,0;-6.433,-10.1423,0;-5.567,-10.6423,0;-3.067,-6.3122,0;-3.933,-5.8122,0;-4.567,-8.9103,0;-5.433,-8.4103,0;-4.933,-7.5442,0;-4.067,-8.0442,0;-5.067,-9.7763,0;-4.433,-6.6782,0;
Duplicates	ChEBI31339_m2_s0;ChEBI31339_m3_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031250-0000031499/ChEBI31339_m2_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031250-0000031499/ChEBI31339_m2_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031250-0000031499/ChEBI31339_m2_s0.sdf