CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI187007_s0 (101468)

Formula C₁₄H₂₆Cl₂O₂

MW 297.26

InChIKey MBWXQZXGUAFIDF-HCKMINDGNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 44

Number_Heavy_Atoms 18

Number_Rings 0

Number_Bonds 43

Rotat_Bonds 13

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 5.49

logP 5.2067

PSA 37.3

MR 80.7758

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -178.55125

PM7_Total_Energy_ev -3197.50084

PM7_Electronic_Energy_ev -20684.60716

PM7_Dipole_Debye 3.36446

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.87

PM7_LUMO_Energy_ev 0.319

PM7_COSMO_Area_square_ang 356.6

PM7_COSMO_Volue_cubic_ang 378.38

PM7_Electron_Affinity_ev -0.319

PM7_Ionization_Energy_ev 10.87

PM7_Energy_Gap_ev 11.189

PM7_Global_Hardness_ev 5.5945

PM7_Global_Softness_ev 0.178746983644651

PM7_Chemical_Potential_ev -5.2755

PM7_Electronigativity_ev 5.2755

PM7_Back_Donation_Energy_ev -1.398625

PM7_Electrophilicity_ev 2.4873447359013316

OPENEYE_Name (5~{S},6~{S})-5,6-dichlorotetradecanoic acid

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

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

InChI 1/C14H26Cl2O2/c1-2-3-4-5-6-7-9-12(15)13(16)10-8-11-14(17)18/h12-13H,2-11H2,1H3,(H,17,18)/f/h17H

InChI_3D 1S/C14H26Cl2O2/c1-2-3-4-5-6-7-9-12(15)13(16)10-8-11-14(17)18/h12-13H,2-11H2,1H3,(H,17,18)/t12-,13-/m0/s1

AuxInfo 1/1/N:2,4,6,7,8,9,10,5,12,11,3,14,13,1,18,17,15,16/E:(17,18)/F:2,4,6,7,8,9,10,5,12,11,3,14,13,1,18,17,16,15/rA:44cCCCCCCCCCCCCCCOOClClHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;s3;s4;s6;s7;s8;s9;s5;s10;s11;s12s13;d1;s1;s13;s14;s2;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s16;/rC:;-6.5,-11.2583,0;-.5,-.866,0;-6,-10.3923,0;-1,-1.7321,0;-5.5,-9.5263,0;-5,-8.6603,0;-4.5,-7.7942,0;-4,-6.9282,0;-3.5,-6.0622,0;-1.5,-2.5981,0;-3,-5.1962,0;-2,-3.4641,0;-2.5,-4.3301,0;1,0,0;-.5,.866,0;-1.134,-3.9641,0;-3.366,-3.8301,0;-6.067,-11.5083,0;-6.933,-11.0083,0;-6.75,-11.6913,0;-.067,-1.116,0;-.933,-.616,0;-6.433,-10.1423,0;-5.567,-10.6423,0;-.567,-1.9821,0;-1.433,-1.4821,0;-5.933,-9.2763,0;-5.067,-9.7763,0;-5.433,-8.4103,0;-4.567,-8.9103,0;-4.933,-7.5442,0;-4.067,-8.0442,0;-4.433,-6.6782,0;-3.567,-7.1782,0;-3.933,-5.8122,0;-3.067,-6.3122,0;-1.067,-2.8481,0;-1.933,-2.3481,0;-3.433,-4.9462,0;-2.567,-5.4462,0;-2.433,-3.2141,0;-2.067,-4.5801,0;-.25,1.299,0;

Duplicates ChEBI187007_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187007_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187007_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187007_s0.sdf

Formula	C₁₄H₂₆Cl₂O₂
MW	297.26
InChIKey	MBWXQZXGUAFIDF-HCKMINDGNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	44
Number_Heavy_Atoms	18
Number_Rings	0
Number_Bonds	43
Rotat_Bonds	13
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	5.49
logP	5.2067
PSA	37.3
MR	80.7758
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-178.55125
PM7_Total_Energy_ev	-3197.50084
PM7_Electronic_Energy_ev	-20684.60716
PM7_Dipole_Debye	3.36446
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.87
PM7_LUMO_Energy_ev	0.319
PM7_COSMO_Area_square_ang	356.6
PM7_COSMO_Volue_cubic_ang	378.38
PM7_Electron_Affinity_ev	-0.319
PM7_Ionization_Energy_ev	10.87
PM7_Energy_Gap_ev	11.189
PM7_Global_Hardness_ev	5.5945
PM7_Global_Softness_ev	0.178746983644651
PM7_Chemical_Potential_ev	-5.2755
PM7_Electronigativity_ev	5.2755
PM7_Back_Donation_Energy_ev	-1.398625
PM7_Electrophilicity_ev	2.4873447359013316
OPENEYE_Name	(5~{S},6~{S})-5,6-dichlorotetradecanoic acid
SMILES	C(=O)(CCCC(C(CCCCCCCC)Cl)Cl)O
Canonical_SMILES	CCCCCCCC[C@@H]([C@H](CCCC(=O)O)Cl)Cl
InChI	1/C14H26Cl2O2/c1-2-3-4-5-6-7-9-12(15)13(16)10-8-11-14(17)18/h12-13H,2-11H2,1H3,(H,17,18)/f/h17H
InChI_3D	1S/C14H26Cl2O2/c1-2-3-4-5-6-7-9-12(15)13(16)10-8-11-14(17)18/h12-13H,2-11H2,1H3,(H,17,18)/t12-,13-/m0/s1
AuxInfo	1/1/N:2,4,6,7,8,9,10,5,12,11,3,14,13,1,18,17,15,16/E:(17,18)/F:2,4,6,7,8,9,10,5,12,11,3,14,13,1,18,17,16,15/rA:44cCCCCCCCCCCCCCCOOClClHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;s3;s4;s6;s7;s8;s9;s5;s10;s11;s12s13;d1;s1;s13;s14;s2;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s16;/rC:;-6.5,-11.2583,0;-.5,-.866,0;-6,-10.3923,0;-1,-1.7321,0;-5.5,-9.5263,0;-5,-8.6603,0;-4.5,-7.7942,0;-4,-6.9282,0;-3.5,-6.0622,0;-1.5,-2.5981,0;-3,-5.1962,0;-2,-3.4641,0;-2.5,-4.3301,0;1,0,0;-.5,.866,0;-1.134,-3.9641,0;-3.366,-3.8301,0;-6.067,-11.5083,0;-6.933,-11.0083,0;-6.75,-11.6913,0;-.067,-1.116,0;-.933,-.616,0;-6.433,-10.1423,0;-5.567,-10.6423,0;-.567,-1.9821,0;-1.433,-1.4821,0;-5.933,-9.2763,0;-5.067,-9.7763,0;-5.433,-8.4103,0;-4.567,-8.9103,0;-4.933,-7.5442,0;-4.067,-8.0442,0;-4.433,-6.6782,0;-3.567,-7.1782,0;-3.933,-5.8122,0;-3.067,-6.3122,0;-1.067,-2.8481,0;-1.933,-2.3481,0;-3.433,-4.9462,0;-2.567,-5.4462,0;-2.433,-3.2141,0;-2.067,-4.5801,0;-.25,1.299,0;
Duplicates	ChEBI187007_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187007_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187007_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187007_s0.sdf