CompChem-Database: compound details

CompChem-Database: details for selected entry

DB13918_s0 (11694)

Formula C₁₆H₁₄Cl₂O₄

MW 341.19

InChIKey BACHBFVBHLGWSL-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 36

Number_Heavy_Atoms 22

Number_Rings 2

Number_Bonds 37

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 4

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 4.87

logP 4.726

PSA 44.76

MR 85.176

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -123.54827

PM7_Total_Energy_ev -3868.27412

PM7_Electronic_Energy_ev -25792.09357

PM7_Dipole_Debye 4.71426

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.003

PM7_LUMO_Energy_ev -0.728

PM7_COSMO_Area_square_ang 342.36

PM7_COSMO_Volue_cubic_ang 375.47

PM7_Electron_Affinity_ev 0.728

PM7_Ionization_Energy_ev 9.003

PM7_Energy_Gap_ev 8.275

PM7_Global_Hardness_ev 4.1375

PM7_Global_Softness_ev 0.24169184290030213

PM7_Chemical_Potential_ev -4.8655

PM7_Electronigativity_ev 4.8655

PM7_Back_Donation_Energy_ev -1.034375

PM7_Electrophilicity_ev 2.860796404833837

OPENEYE_Name methyl (2~{S})-2-[4-(2,4-dichlorophenoxy)phenoxy]propanoate

SMILES c1cc(ccc1Oc2ccc(cc2Cl)Cl)OC(C(=O)OC)C

Canonical_SMILES COC(=O)[C@@H](Oc1ccc(cc1)Oc1ccc(cc1Cl)Cl)C

InChI 1/C16H14Cl2O4/c1-10(16(19)20-2)21-12-4-6-13(7-5-12)22-15-8-3-11(17)9-14(15)18/h3-10H,1-2H3

InChI_3D 1S/C16H14Cl2O4/c1-10(16(19)20-2)21-12-4-6-13(7-5-12)22-15-8-3-11(17)9-14(15)18/h3-10H,1-2H3/t10-/m0/s1

AuxInfo 1/0/N:14,15,6,3,4,1,2,5,7,16,11,9,8,12,10,13,21,22,17,20,19,18/E:(4,5)(6,7)/rA:36cCCCCCCCCCCCCCCCCOOOOClClHHHHHHHHHHHHHH/rB:;d1;s2;;d5;;s1d2;s3d4;s5;s6d7;s7d10;;;;s13s14;d13;s8s10;s9s16;s13s15;s11;s12;s1;s2;s3;s4;s5;s6;s7;s14;s14;s14;s15;s15;s15;s16;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;1.7351,-1.7448,0;2.6011,-2.2448,0;1.738,-3.75,0;;0,2.0104,0;.866,-2.25,0;2.607,-3.2448,0;.8631,-3.2551,0;-1.7321,4.0104,0;-.366,4.3764,0;-2.5981,2.5104,0;-.866,3.5104,0;-1.7321,5.0104,0;0,-1.75,0;0,3.0104,0;-2.5981,3.5104,0;3.4752,-3.741,0;-.0015,-3.7577,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.7343,-1.2448,0;3.0334,-1.9935,0;1.7409,-4.25,0;-.799,4.6264,0;.067,4.1264,0;-.116,4.8094,0;-3.0981,2.5104,0;-2.0981,2.5104,0;-2.5981,2.0104,0;-1.116,3.0774,0;

Duplicates DB13918_s0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13918_s0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13918_s0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13918_s0.sdf

Formula	C₁₆H₁₄Cl₂O₄
MW	341.19
InChIKey	BACHBFVBHLGWSL-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	36
Number_Heavy_Atoms	22
Number_Rings	2
Number_Bonds	37
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	4
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	4.87
logP	4.726
PSA	44.76
MR	85.176
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-123.54827
PM7_Total_Energy_ev	-3868.27412
PM7_Electronic_Energy_ev	-25792.09357
PM7_Dipole_Debye	4.71426
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.003
PM7_LUMO_Energy_ev	-0.728
PM7_COSMO_Area_square_ang	342.36
PM7_COSMO_Volue_cubic_ang	375.47
PM7_Electron_Affinity_ev	0.728
PM7_Ionization_Energy_ev	9.003
PM7_Energy_Gap_ev	8.275
PM7_Global_Hardness_ev	4.1375
PM7_Global_Softness_ev	0.24169184290030213
PM7_Chemical_Potential_ev	-4.8655
PM7_Electronigativity_ev	4.8655
PM7_Back_Donation_Energy_ev	-1.034375
PM7_Electrophilicity_ev	2.860796404833837
OPENEYE_Name	methyl (2~{S})-2-[4-(2,4-dichlorophenoxy)phenoxy]propanoate
SMILES	c1cc(ccc1Oc2ccc(cc2Cl)Cl)OC(C(=O)OC)C
Canonical_SMILES	COC(=O)[C@@H](Oc1ccc(cc1)Oc1ccc(cc1Cl)Cl)C
InChI	1/C16H14Cl2O4/c1-10(16(19)20-2)21-12-4-6-13(7-5-12)22-15-8-3-11(17)9-14(15)18/h3-10H,1-2H3
InChI_3D	1S/C16H14Cl2O4/c1-10(16(19)20-2)21-12-4-6-13(7-5-12)22-15-8-3-11(17)9-14(15)18/h3-10H,1-2H3/t10-/m0/s1
AuxInfo	1/0/N:14,15,6,3,4,1,2,5,7,16,11,9,8,12,10,13,21,22,17,20,19,18/E:(4,5)(6,7)/rA:36cCCCCCCCCCCCCCCCCOOOOClClHHHHHHHHHHHHHH/rB:;d1;s2;;d5;;s1d2;s3d4;s5;s6d7;s7d10;;;;s13s14;d13;s8s10;s9s16;s13s15;s11;s12;s1;s2;s3;s4;s5;s6;s7;s14;s14;s14;s15;s15;s15;s16;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;1.7351,-1.7448,0;2.6011,-2.2448,0;1.738,-3.75,0;;0,2.0104,0;.866,-2.25,0;2.607,-3.2448,0;.8631,-3.2551,0;-1.7321,4.0104,0;-.366,4.3764,0;-2.5981,2.5104,0;-.866,3.5104,0;-1.7321,5.0104,0;0,-1.75,0;0,3.0104,0;-2.5981,3.5104,0;3.4752,-3.741,0;-.0015,-3.7577,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.7343,-1.2448,0;3.0334,-1.9935,0;1.7409,-4.25,0;-.799,4.6264,0;.067,4.1264,0;-.116,4.8094,0;-3.0981,2.5104,0;-2.0981,2.5104,0;-2.5981,2.0104,0;-1.116,3.0774,0;
Duplicates	DB13918_s0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13918_s0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13918_s0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13918_s0.sdf