CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI187821_s0 (102219)

Formula C₁₆H₃₀Cl₂O₂

MW 325.32

InChIKey IWIVTQOROAIDTG-LILDFLRNNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 50

Number_Heavy_Atoms 20

Number_Rings 0

Number_Bonds 49

Rotat_Bonds 15

Unbranched_Chain 8

Chiral_Centers 2

ONatoms 2

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 1

XLogP3 0

XLogP 6.48

logP 5.9869

PSA 37.3

MR 90.3898

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -188.90167

PM7_Total_Energy_ev -3497.43758

PM7_Electronic_Energy_ev -23729.0143

PM7_Dipole_Debye 3.55422

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.806

PM7_LUMO_Energy_ev 0.384

PM7_COSMO_Area_square_ang 396.71

PM7_COSMO_Volue_cubic_ang 424.54

PM7_Electron_Affinity_ev -0.384

PM7_Ionization_Energy_ev 10.806

PM7_Energy_Gap_ev 11.19

PM7_Global_Hardness_ev 5.595

PM7_Global_Softness_ev 0.17873100983020554

PM7_Chemical_Potential_ev -5.211

PM7_Electronigativity_ev 5.211

PM7_Back_Donation_Energy_ev -1.39875

PM7_Electrophilicity_ev 2.4266774798927613

OPENEYE_Name (7~{S},8~{S})-7,8-dichlorohexadecanoic acid

SMILES C(=O)(CCCCCC(C(CCCCCCCC)Cl)Cl)O

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

InChI 1/C16H30Cl2O2/c1-2-3-4-5-6-8-11-14(17)15(18)12-9-7-10-13-16(19)20/h14-15H,2-13H2,1H3,(H,19,20)/f/h19H

InChI_3D 1S/C16H30Cl2O2/c1-2-3-4-5-6-8-11-14(17)15(18)12-9-7-10-13-16(19)20/h14-15H,2-13H2,1H3,(H,19,20)/t14-,15-/m0/s1

AuxInfo 1/1/N:2,4,6,8,9,10,7,12,11,5,14,13,3,16,15,1,20,19,17,18/E:(19,20)/F:2,4,6,8,9,10,7,12,11,5,14,13,3,16,15,1,20,19,18,17/rA:50cCCCCCCCCCCCCCCCCOOClClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;s3;s4;s5;s6;s8;s9;s7;s10;s11;s12;s13;s14s15;d1;s1;s15;s16;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;s16;s18;/rC:;-7.5,-12.9904,0;-.5,-.866,0;-7,-12.1244,0;-1,-1.7321,0;-6.5,-11.2583,0;-1.5,-2.5981,0;-6,-10.3923,0;-5.5,-9.5263,0;-5,-8.6603,0;-2,-3.4641,0;-4.5,-7.7942,0;-2.5,-4.3301,0;-4,-6.9282,0;-3,-5.1962,0;-3.5,-6.0622,0;1,0,0;-.5,.866,0;-2.134,-5.6962,0;-4.366,-5.5622,0;-7.067,-13.2404,0;-7.933,-12.7404,0;-7.75,-13.4234,0;-.067,-1.116,0;-.933,-.616,0;-7.433,-11.8744,0;-6.567,-12.3744,0;-.567,-1.9821,0;-1.433,-1.4821,0;-6.933,-11.0083,0;-6.067,-11.5083,0;-1.067,-2.8481,0;-1.933,-2.3481,0;-6.433,-10.1423,0;-5.567,-10.6423,0;-5.933,-9.2763,0;-5.067,-9.7763,0;-5.433,-8.4103,0;-4.567,-8.9103,0;-1.567,-3.7141,0;-2.433,-3.2141,0;-4.933,-7.5442,0;-4.067,-8.0442,0;-2.067,-4.5801,0;-2.933,-4.0801,0;-4.433,-6.6782,0;-3.567,-7.1782,0;-3.433,-4.9462,0;-3.067,-6.3122,0;-.25,1.299,0;

Duplicates ChEBI187821_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187821_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187821_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187821_s0.sdf

Formula	C₁₆H₃₀Cl₂O₂
MW	325.32
InChIKey	IWIVTQOROAIDTG-LILDFLRNNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	50
Number_Heavy_Atoms	20
Number_Rings	0
Number_Bonds	49
Rotat_Bonds	15
Unbranched_Chain	8
Chiral_Centers	2
ONatoms	2
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	1
XLogP3	0
XLogP	6.48
logP	5.9869
PSA	37.3
MR	90.3898
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-188.90167
PM7_Total_Energy_ev	-3497.43758
PM7_Electronic_Energy_ev	-23729.0143
PM7_Dipole_Debye	3.55422
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.806
PM7_LUMO_Energy_ev	0.384
PM7_COSMO_Area_square_ang	396.71
PM7_COSMO_Volue_cubic_ang	424.54
PM7_Electron_Affinity_ev	-0.384
PM7_Ionization_Energy_ev	10.806
PM7_Energy_Gap_ev	11.19
PM7_Global_Hardness_ev	5.595
PM7_Global_Softness_ev	0.17873100983020554
PM7_Chemical_Potential_ev	-5.211
PM7_Electronigativity_ev	5.211
PM7_Back_Donation_Energy_ev	-1.39875
PM7_Electrophilicity_ev	2.4266774798927613
OPENEYE_Name	(7~{S},8~{S})-7,8-dichlorohexadecanoic acid
SMILES	C(=O)(CCCCCC(C(CCCCCCCC)Cl)Cl)O
Canonical_SMILES	CCCCCCCC[C@@H]([C@H](CCCCCC(=O)O)Cl)Cl
InChI	1/C16H30Cl2O2/c1-2-3-4-5-6-8-11-14(17)15(18)12-9-7-10-13-16(19)20/h14-15H,2-13H2,1H3,(H,19,20)/f/h19H
InChI_3D	1S/C16H30Cl2O2/c1-2-3-4-5-6-8-11-14(17)15(18)12-9-7-10-13-16(19)20/h14-15H,2-13H2,1H3,(H,19,20)/t14-,15-/m0/s1
AuxInfo	1/1/N:2,4,6,8,9,10,7,12,11,5,14,13,3,16,15,1,20,19,17,18/E:(19,20)/F:2,4,6,8,9,10,7,12,11,5,14,13,3,16,15,1,20,19,18,17/rA:50cCCCCCCCCCCCCCCCCOOClClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;s3;s4;s5;s6;s8;s9;s7;s10;s11;s12;s13;s14s15;d1;s1;s15;s16;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;s16;s18;/rC:;-7.5,-12.9904,0;-.5,-.866,0;-7,-12.1244,0;-1,-1.7321,0;-6.5,-11.2583,0;-1.5,-2.5981,0;-6,-10.3923,0;-5.5,-9.5263,0;-5,-8.6603,0;-2,-3.4641,0;-4.5,-7.7942,0;-2.5,-4.3301,0;-4,-6.9282,0;-3,-5.1962,0;-3.5,-6.0622,0;1,0,0;-.5,.866,0;-2.134,-5.6962,0;-4.366,-5.5622,0;-7.067,-13.2404,0;-7.933,-12.7404,0;-7.75,-13.4234,0;-.067,-1.116,0;-.933,-.616,0;-7.433,-11.8744,0;-6.567,-12.3744,0;-.567,-1.9821,0;-1.433,-1.4821,0;-6.933,-11.0083,0;-6.067,-11.5083,0;-1.067,-2.8481,0;-1.933,-2.3481,0;-6.433,-10.1423,0;-5.567,-10.6423,0;-5.933,-9.2763,0;-5.067,-9.7763,0;-5.433,-8.4103,0;-4.567,-8.9103,0;-1.567,-3.7141,0;-2.433,-3.2141,0;-4.933,-7.5442,0;-4.067,-8.0442,0;-2.067,-4.5801,0;-2.933,-4.0801,0;-4.433,-6.6782,0;-3.567,-7.1782,0;-3.433,-4.9462,0;-3.067,-6.3122,0;-.25,1.299,0;
Duplicates	ChEBI187821_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187821_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187821_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187821_s0.sdf