CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI185524_s0 (100148)

Formula C₁₈H₃₄Cl₂O₂

MW 353.37

InChIKey IOVDLGFDMIRNLE-PKSOQXRJNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 56

Number_Heavy_Atoms 22

Number_Rings 0

Number_Bonds 55

Rotat_Bonds 17

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 7.46

logP 6.7671

PSA 37.3

MR 100.004

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -198.47672

PM7_Total_Energy_ev -3797.3325

PM7_Electronic_Energy_ev -27117.83527

PM7_Dipole_Debye 4.15139

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.793

PM7_LUMO_Energy_ev 0.44

PM7_COSMO_Area_square_ang 437.27

PM7_COSMO_Volue_cubic_ang 467.17

PM7_Electron_Affinity_ev -0.44

PM7_Ionization_Energy_ev 10.793

PM7_Energy_Gap_ev 11.233

PM7_Global_Hardness_ev 5.6165

PM7_Global_Softness_ev 0.17804682631532093

PM7_Chemical_Potential_ev -5.1765

PM7_Electronigativity_ev 5.1765

PM7_Back_Donation_Energy_ev -1.404125

PM7_Electrophilicity_ev 2.385484932787323

OPENEYE_Name (9~{S},10~{R})-9,10-dichlorooctadecanoic acid

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

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

InChI 1/C18H34Cl2O2/c1-2-3-4-5-7-10-13-16(19)17(20)14-11-8-6-9-12-15-18(21)22/h16-17H,2-15H2,1H3,(H,21,22)/f/h21H

InChI_3D 1S/C18H34Cl2O2/c1-2-3-4-5-7-10-13-16(19)17(20)14-11-8-6-9-12-15-18(21)22/h16-17H,2-15H2,1H3,(H,21,22)/t16-,17+/m1/s1

AuxInfo 1/1/N:2,4,6,8,10,9,12,11,7,14,13,5,16,15,3,18,17,1,22,21,19,20/E:(21,22)/F:2,4,6,8,10,9,12,11,7,14,13,5,16,15,3,18,17,1,22,21,20,19/rA:56cCCCCCCCCCCCCCCCCCCOOClClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16s17;d1;s1;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;s20;/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;-6.5,-11.2583,0;-2.5,-4.3301,0;-6,-10.3923,0;-3,-5.1962,0;-5.5,-9.5263,0;-3.5,-6.0622,0;-5,-8.6603,0;-4,-6.9282,0;-4.5,-7.7942,0;1,0,0;-.5,.866,0;-3.134,-7.4282,0;-5.366,-7.2942,0;-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;-6.933,-11.0083,0;-6.067,-11.5083,0;-2.067,-4.5801,0;-2.933,-4.0801,0;-6.433,-10.1423,0;-5.567,-10.6423,0;-2.567,-5.4462,0;-3.433,-4.9462,0;-5.933,-9.2763,0;-5.067,-9.7763,0;-3.067,-6.3122,0;-3.933,-5.8122,0;-5.433,-8.4103,0;-4.567,-8.9103,0;-4.433,-6.6782,0;-4.067,-8.0442,0;-.25,1.299,0;

Duplicates ChEBI185524_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185500-0000185749/ChEBI185524_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185500-0000185749/ChEBI185524_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185500-0000185749/ChEBI185524_s0.sdf

Formula	C₁₈H₃₄Cl₂O₂
MW	353.37
InChIKey	IOVDLGFDMIRNLE-PKSOQXRJNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	56
Number_Heavy_Atoms	22
Number_Rings	0
Number_Bonds	55
Rotat_Bonds	17
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	7.46
logP	6.7671
PSA	37.3
MR	100.004
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-198.47672
PM7_Total_Energy_ev	-3797.3325
PM7_Electronic_Energy_ev	-27117.83527
PM7_Dipole_Debye	4.15139
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.793
PM7_LUMO_Energy_ev	0.44
PM7_COSMO_Area_square_ang	437.27
PM7_COSMO_Volue_cubic_ang	467.17
PM7_Electron_Affinity_ev	-0.44
PM7_Ionization_Energy_ev	10.793
PM7_Energy_Gap_ev	11.233
PM7_Global_Hardness_ev	5.6165
PM7_Global_Softness_ev	0.17804682631532093
PM7_Chemical_Potential_ev	-5.1765
PM7_Electronigativity_ev	5.1765
PM7_Back_Donation_Energy_ev	-1.404125
PM7_Electrophilicity_ev	2.385484932787323
OPENEYE_Name	(9~{S},10~{R})-9,10-dichlorooctadecanoic acid
SMILES	C(=O)(CCCCCCCC(C(CCCCCCCC)Cl)Cl)O
Canonical_SMILES	CCCCCCCC[C@H]([C@H](CCCCCCCC(=O)O)Cl)Cl
InChI	1/C18H34Cl2O2/c1-2-3-4-5-7-10-13-16(19)17(20)14-11-8-6-9-12-15-18(21)22/h16-17H,2-15H2,1H3,(H,21,22)/f/h21H
InChI_3D	1S/C18H34Cl2O2/c1-2-3-4-5-7-10-13-16(19)17(20)14-11-8-6-9-12-15-18(21)22/h16-17H,2-15H2,1H3,(H,21,22)/t16-,17+/m1/s1
AuxInfo	1/1/N:2,4,6,8,10,9,12,11,7,14,13,5,16,15,3,18,17,1,22,21,19,20/E:(21,22)/F:2,4,6,8,10,9,12,11,7,14,13,5,16,15,3,18,17,1,22,21,20,19/rA:56cCCCCCCCCCCCCCCCCCCOOClClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16s17;d1;s1;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;s20;/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;-6.5,-11.2583,0;-2.5,-4.3301,0;-6,-10.3923,0;-3,-5.1962,0;-5.5,-9.5263,0;-3.5,-6.0622,0;-5,-8.6603,0;-4,-6.9282,0;-4.5,-7.7942,0;1,0,0;-.5,.866,0;-3.134,-7.4282,0;-5.366,-7.2942,0;-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;-6.933,-11.0083,0;-6.067,-11.5083,0;-2.067,-4.5801,0;-2.933,-4.0801,0;-6.433,-10.1423,0;-5.567,-10.6423,0;-2.567,-5.4462,0;-3.433,-4.9462,0;-5.933,-9.2763,0;-5.067,-9.7763,0;-3.067,-6.3122,0;-3.933,-5.8122,0;-5.433,-8.4103,0;-4.567,-8.9103,0;-4.433,-6.6782,0;-4.067,-8.0442,0;-.25,1.299,0;
Duplicates	ChEBI185524_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185500-0000185749/ChEBI185524_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185500-0000185749/ChEBI185524_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185500-0000185749/ChEBI185524_s0.sdf