CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI180455_s0 (96302)

Formula C₁₃H₂₄Cl₂O₂

MW 283.24

InChIKey LVHXZABYFGYKLF-WYUMXYHSNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 41

Number_Heavy_Atoms 17

Number_Rings 0

Number_Bonds 40

Rotat_Bonds 12

Unbranched_Chain 9

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 0

XLogP3 0

XLogP 4.99

logP 4.8166

PSA 37.3

MR 75.9688

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -173.04352

PM7_Total_Energy_ev -3047.50693

PM7_Electronic_Energy_ev -19380.37049

PM7_Dipole_Debye 1.9858

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.97

PM7_LUMO_Energy_ev 0.06

PM7_COSMO_Area_square_ang 335.01

PM7_COSMO_Volue_cubic_ang 357.56

PM7_Electron_Affinity_ev -0.06

PM7_Ionization_Energy_ev 10.97

PM7_Energy_Gap_ev 11.03

PM7_Global_Hardness_ev 5.515

PM7_Global_Softness_ev 0.1813236627379873

PM7_Chemical_Potential_ev -5.455

PM7_Electronigativity_ev 5.455

PM7_Back_Donation_Energy_ev -1.37875

PM7_Electrophilicity_ev 2.6978263825929285

OPENEYE_Name (3~{S},4~{S})-3,4-dichlorotridecanoic acid

SMILES C(=O)(CC(C(CCCCCCCCC)Cl)Cl)O

Canonical_SMILES CCCCCCCCC[C@@H]([C@H](CC(=O)O)Cl)Cl

InChI 1/C13H24Cl2O2/c1-2-3-4-5-6-7-8-9-11(14)12(15)10-13(16)17/h11-12H,2-10H2,1H3,(H,16,17)/f/h16H

InChI_3D 1S/C13H24Cl2O2/c1-2-3-4-5-6-7-8-9-11(14)12(15)10-13(16)17/h11-12H,2-10H2,1H3,(H,16,17)/t11-,12-/m0/s1

AuxInfo 1/1/N:2,4,5,6,7,8,9,10,11,3,13,12,1,17,16,14,15/E:(16,17)/F:2,4,5,6,7,8,9,10,11,3,13,12,1,17,16,15,14/rA:41cCCCCCCCCCCCCCOOClClHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;s4;s5;s6;s7;s8;s9;s10;s3;s11s12;d1;s1;s12;s13;s2;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s15;/rC:;-6,-10.3923,0;-.5,-.866,0;-5.5,-9.5263,0;-5,-8.6603,0;-4.5,-7.7942,0;-4,-6.9282,0;-3.5,-6.0622,0;-3,-5.1962,0;-2.5,-4.3301,0;-2,-3.4641,0;-1,-1.7321,0;-1.5,-2.5981,0;1,0,0;-.5,.866,0;-.134,-2.2321,0;-2.366,-2.0981,0;-6.433,-10.1423,0;-5.567,-10.6423,0;-6.25,-10.8253,0;-.067,-1.116,0;-.933,-.616,0;-5.067,-9.7763,0;-5.933,-9.2763,0;-4.567,-8.9103,0;-5.433,-8.4103,0;-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;-3.433,-4.9462,0;-2.567,-5.4462,0;-2.933,-4.0801,0;-2.067,-4.5801,0;-2.433,-3.2141,0;-1.567,-3.7141,0;-1.433,-1.4821,0;-1.067,-2.8481,0;-.25,1.299,0;

Duplicates ChEBI180455_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180250-0000180499/ChEBI180455_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180250-0000180499/ChEBI180455_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180250-0000180499/ChEBI180455_s0.sdf

Formula	C₁₃H₂₄Cl₂O₂
MW	283.24
InChIKey	LVHXZABYFGYKLF-WYUMXYHSNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	41
Number_Heavy_Atoms	17
Number_Rings	0
Number_Bonds	40
Rotat_Bonds	12
Unbranched_Chain	9
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	0
XLogP3	0
XLogP	4.99
logP	4.8166
PSA	37.3
MR	75.9688
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-173.04352
PM7_Total_Energy_ev	-3047.50693
PM7_Electronic_Energy_ev	-19380.37049
PM7_Dipole_Debye	1.9858
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.97
PM7_LUMO_Energy_ev	0.06
PM7_COSMO_Area_square_ang	335.01
PM7_COSMO_Volue_cubic_ang	357.56
PM7_Electron_Affinity_ev	-0.06
PM7_Ionization_Energy_ev	10.97
PM7_Energy_Gap_ev	11.03
PM7_Global_Hardness_ev	5.515
PM7_Global_Softness_ev	0.1813236627379873
PM7_Chemical_Potential_ev	-5.455
PM7_Electronigativity_ev	5.455
PM7_Back_Donation_Energy_ev	-1.37875
PM7_Electrophilicity_ev	2.6978263825929285
OPENEYE_Name	(3~{S},4~{S})-3,4-dichlorotridecanoic acid
SMILES	C(=O)(CC(C(CCCCCCCCC)Cl)Cl)O
Canonical_SMILES	CCCCCCCCC[C@@H]([C@H](CC(=O)O)Cl)Cl
InChI	1/C13H24Cl2O2/c1-2-3-4-5-6-7-8-9-11(14)12(15)10-13(16)17/h11-12H,2-10H2,1H3,(H,16,17)/f/h16H
InChI_3D	1S/C13H24Cl2O2/c1-2-3-4-5-6-7-8-9-11(14)12(15)10-13(16)17/h11-12H,2-10H2,1H3,(H,16,17)/t11-,12-/m0/s1
AuxInfo	1/1/N:2,4,5,6,7,8,9,10,11,3,13,12,1,17,16,14,15/E:(16,17)/F:2,4,5,6,7,8,9,10,11,3,13,12,1,17,16,15,14/rA:41cCCCCCCCCCCCCCOOClClHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;s4;s5;s6;s7;s8;s9;s10;s3;s11s12;d1;s1;s12;s13;s2;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s15;/rC:;-6,-10.3923,0;-.5,-.866,0;-5.5,-9.5263,0;-5,-8.6603,0;-4.5,-7.7942,0;-4,-6.9282,0;-3.5,-6.0622,0;-3,-5.1962,0;-2.5,-4.3301,0;-2,-3.4641,0;-1,-1.7321,0;-1.5,-2.5981,0;1,0,0;-.5,.866,0;-.134,-2.2321,0;-2.366,-2.0981,0;-6.433,-10.1423,0;-5.567,-10.6423,0;-6.25,-10.8253,0;-.067,-1.116,0;-.933,-.616,0;-5.067,-9.7763,0;-5.933,-9.2763,0;-4.567,-8.9103,0;-5.433,-8.4103,0;-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;-3.433,-4.9462,0;-2.567,-5.4462,0;-2.933,-4.0801,0;-2.067,-4.5801,0;-2.433,-3.2141,0;-1.567,-3.7141,0;-1.433,-1.4821,0;-1.067,-2.8481,0;-.25,1.299,0;
Duplicates	ChEBI180455_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180250-0000180499/ChEBI180455_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180250-0000180499/ChEBI180455_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180250-0000180499/ChEBI180455_s0.sdf