CompChem-Database: compound details

CompChem-Database: details for selected entry

DB03781 (4065)

Formula C₁₅H₁₂Cl₂O₄

MW 327.16

InChIKey OOLBCHYXZDXLDS-GPQMBLKYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 33

Number_Heavy_Atoms 21

Number_Rings 2

Number_Bonds 34

Rotat_Bonds 6

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 4

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 4.13

logP 4.6376

PSA 55.76

MR 80.8558

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -127.50872

PM7_Total_Energy_ev -3718.71253

PM7_Electronic_Energy_ev -23851.0887

PM7_Dipole_Debye 4.44695

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.087

PM7_LUMO_Energy_ev -0.763

PM7_COSMO_Area_square_ang 322.79

PM7_COSMO_Volue_cubic_ang 352.35

PM7_Electron_Affinity_ev 0.763

PM7_Ionization_Energy_ev 9.087

PM7_Energy_Gap_ev 8.324

PM7_Global_Hardness_ev 4.162

PM7_Global_Softness_ev 0.24026910139356078

PM7_Chemical_Potential_ev -4.925

PM7_Electronigativity_ev 4.925

PM7_Back_Donation_Energy_ev -1.0405

PM7_Electrophilicity_ev 2.913938611244594

OPENEYE_Name (2~{R})-2-[4-(2,4-dichlorophenoxy)phenoxy]propanoic acid

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

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

InChI 1/C15H12Cl2O4/c1-9(15(18)19)20-11-3-5-12(6-4-11)21-14-7-2-10(16)8-13(14)17/h2-9H,1H3,(H,18,19)/f/h18H

InChI_3D 1S/C15H12Cl2O4/c1-9(15(18)19)20-11-3-5-12(6-4-11)21-14-7-2-10(16)8-13(14)17/h2-9H,1H3,(H,18,19)/t9-/m1/s1

AuxInfo 1/1/N:14,6,3,4,1,2,5,7,15,11,9,8,12,10,13,20,21,16,17,19,18/E:(3,4)(5,6)(18,19)/F:14,6,3,4,1,2,5,7,15,11,9,8,12,10,13,20,21,17,16,19,18/E:(3,4)(5,6)/rA:33cCCCCCCCCCCCCCCCOOOOClClHHHHHHHHHHHH/rB:;d1;s2;;d5;;s1d2;s3d4;s5;s6d7;s7d10;;;s13s14;d13;s13;s8s10;s9s15;s11;s12;s1;s2;s3;s4;s5;s6;s7;s14;s14;s14;s15;s17;/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;-.866,3.5104,0;-1.7321,5.0104,0;-2.5981,3.5104,0;0,-1.75,0;0,3.0104,0;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;-1.116,3.0774,0;-3.0311,3.7604,0;

Duplicates DB03781

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03781.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03781.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03781.sdf

Formula	C₁₅H₁₂Cl₂O₄
MW	327.16
InChIKey	OOLBCHYXZDXLDS-GPQMBLKYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	33
Number_Heavy_Atoms	21
Number_Rings	2
Number_Bonds	34
Rotat_Bonds	6
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	4
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	4.13
logP	4.6376
PSA	55.76
MR	80.8558
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-127.50872
PM7_Total_Energy_ev	-3718.71253
PM7_Electronic_Energy_ev	-23851.0887
PM7_Dipole_Debye	4.44695
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.087
PM7_LUMO_Energy_ev	-0.763
PM7_COSMO_Area_square_ang	322.79
PM7_COSMO_Volue_cubic_ang	352.35
PM7_Electron_Affinity_ev	0.763
PM7_Ionization_Energy_ev	9.087
PM7_Energy_Gap_ev	8.324
PM7_Global_Hardness_ev	4.162
PM7_Global_Softness_ev	0.24026910139356078
PM7_Chemical_Potential_ev	-4.925
PM7_Electronigativity_ev	4.925
PM7_Back_Donation_Energy_ev	-1.0405
PM7_Electrophilicity_ev	2.913938611244594
OPENEYE_Name	(2~{R})-2-[4-(2,4-dichlorophenoxy)phenoxy]propanoic acid
SMILES	c1cc(ccc1Oc2ccc(cc2Cl)Cl)OC(C(=O)O)C
Canonical_SMILES	OC(=O)[C@H](Oc1ccc(cc1)Oc1ccc(cc1Cl)Cl)C
InChI	1/C15H12Cl2O4/c1-9(15(18)19)20-11-3-5-12(6-4-11)21-14-7-2-10(16)8-13(14)17/h2-9H,1H3,(H,18,19)/f/h18H
InChI_3D	1S/C15H12Cl2O4/c1-9(15(18)19)20-11-3-5-12(6-4-11)21-14-7-2-10(16)8-13(14)17/h2-9H,1H3,(H,18,19)/t9-/m1/s1
AuxInfo	1/1/N:14,6,3,4,1,2,5,7,15,11,9,8,12,10,13,20,21,16,17,19,18/E:(3,4)(5,6)(18,19)/F:14,6,3,4,1,2,5,7,15,11,9,8,12,10,13,20,21,17,16,19,18/E:(3,4)(5,6)/rA:33cCCCCCCCCCCCCCCCOOOOClClHHHHHHHHHHHH/rB:;d1;s2;;d5;;s1d2;s3d4;s5;s6d7;s7d10;;;s13s14;d13;s13;s8s10;s9s15;s11;s12;s1;s2;s3;s4;s5;s6;s7;s14;s14;s14;s15;s17;/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;-.866,3.5104,0;-1.7321,5.0104,0;-2.5981,3.5104,0;0,-1.75,0;0,3.0104,0;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;-1.116,3.0774,0;-3.0311,3.7604,0;
Duplicates	DB03781
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03781.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03781.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03781.sdf