CompChem-Database: compound details

CompChem-Database: details for selected entry

DB13205 (10933)

Formula C₂₀H₂₈Cl₄N₂O₄

MW 502.26

InChIKey MSJLJWCAEPENBL-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 58

Number_Heavy_Atoms 30

Number_Rings 1

Number_Bonds 58

Rotat_Bonds 16

Unbranched_Chain 5

Chiral_Centers 0

ONatoms 6

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 6

Lipinski_Violations 1

XLogP3 0

XLogP 3.63

logP 4.0242

PSA 59.08

MR 121.604

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -179.38562

PM7_Total_Energy_ev -5455.59892

PM7_Electronic_Energy_ev -45673.33846

PM7_Dipole_Debye 1.32001

PM7_Point_Group C2

PM7_HOMO_Energy_ev -9.675

PM7_LUMO_Energy_ev -0.422

PM7_COSMO_Area_square_ang 499.02

PM7_COSMO_Volue_cubic_ang 580.31

PM7_Electron_Affinity_ev 0.422

PM7_Ionization_Energy_ev 9.675

PM7_Energy_Gap_ev 9.253

PM7_Global_Hardness_ev 4.6265

PM7_Global_Softness_ev 0.21614611477358694

PM7_Chemical_Potential_ev -5.0485

PM7_Electronigativity_ev 5.0485

PM7_Back_Donation_Energy_ev -1.156625

PM7_Electrophilicity_ev 2.7544960823516695

OPENEYE_Name 2,2-dichloro-~{N}-[[4-[[(2,2-dichloroacetyl)-(2-ethoxyethyl)amino]methyl]phenyl]methyl]-~{N}-(2-ethoxyethyl)acetamide

SMILES c1cc(ccc1CN(C(=O)C(Cl)Cl)CCOCC)CN(C(=O)C(Cl)Cl)CCOCC

Canonical_SMILES CCOCCN(C(=O)C(Cl)Cl)Cc1ccc(cc1)CN(C(=O)C(Cl)Cl)CCOCC

InChI 1/C20H28Cl4N2O4/c1-3-29-11-9-25(19(27)17(21)22)13-15-5-7-16(8-6-15)14-26(10-12-30-4-2)20(28)18(23)24/h5-8,17-18H,3-4,9-14H2,1-2H3

InChI_3D 1S/C20H28Cl4N2O4/c1-3-29-11-9-25(19(27)17(21)22)13-15-5-7-16(8-6-15)14-26(10-12-30-4-2)20(28)18(23)24/h5-8,17-18H,3-4,9-14H2,1-2H3

AuxInfo 1/0/N:9,10,15,16,1,3,2,4,13,14,17,18,11,12,5,6,19,20,7,8,27,28,29,30,21,22,23,24,25,26/E:(1,2)(3,4)(5,6,7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22,23,24)(25,26)(27,28)(29,30)/rA:58nCCCCCCCCCCCCCCCCCCCCNNOOOOClClClClHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s3;s1d3;s2d4;;;;;s5;s6;;;s9;s10;s13;s14;s7;s8;s7s11s13;s8s12s14;d7;d8;s15s17;s16s18;s19;s19;s20;s20;s1;s2;s3;s4;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;/rC:-.8675,.4975,0;-.8675,1.5027,0;.8675,.4975,0;.8675,1.5027,0;;0,2.0104,0;-.866,-2.5,0;.866,4.5104,0;4.3301,-4.5,0;-4.3301,6.5104,0;0,-1,0;0,3.0104,0;.866,-2.5,0;-.866,4.5104,0;3.4641,-4,0;-3.4641,6.0104,0;1.7321,-3,0;-1.7321,5.0104,0;-1.7321,-2,0;1.7321,4.0104,0;0,-2,0;0,4.0104,0;-.866,-3.5,0;.866,5.5104,0;2.5981,-3.5,0;-2.5981,5.5104,0;-2.2321,-2.866,0;-2.5981,-1.5,0;2.2321,4.8764,0;2.5981,3.5104,0;-1.3001,.2469,0;-1.3012,1.7514,0;1.3001,.2469,0;1.3012,1.7514,0;4.0801,-4.933,0;4.5801,-4.067,0;4.7631,-4.75,0;-4.5801,6.0774,0;-4.0801,6.9434,0;-4.7631,6.7604,0;.5,-1,0;-.5,-1,0;-.5,3.0104,0;.5,3.0104,0;.616,-2.933,0;1.116,-2.067,0;-.616,4.9434,0;-1.116,4.0774,0;3.2141,-4.433,0;3.7141,-3.567,0;-3.2141,6.4434,0;-3.7141,5.5774,0;1.9821,-2.567,0;1.4821,-3.433,0;-1.9821,4.5774,0;-1.4821,5.4434,0;-1.4821,-1.567,0;1.4821,3.5774,0;

Duplicates DB13205

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13205.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13205.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13205.sdf

Formula	C₂₀H₂₈Cl₄N₂O₄
MW	502.26
InChIKey	MSJLJWCAEPENBL-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	58
Number_Heavy_Atoms	30
Number_Rings	1
Number_Bonds	58
Rotat_Bonds	16
Unbranched_Chain	5
Chiral_Centers	0
ONatoms	6
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	6
Lipinski_Violations	1
XLogP3	0
XLogP	3.63
logP	4.0242
PSA	59.08
MR	121.604
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-179.38562
PM7_Total_Energy_ev	-5455.59892
PM7_Electronic_Energy_ev	-45673.33846
PM7_Dipole_Debye	1.32001
PM7_Point_Group	C2
PM7_HOMO_Energy_ev	-9.675
PM7_LUMO_Energy_ev	-0.422
PM7_COSMO_Area_square_ang	499.02
PM7_COSMO_Volue_cubic_ang	580.31
PM7_Electron_Affinity_ev	0.422
PM7_Ionization_Energy_ev	9.675
PM7_Energy_Gap_ev	9.253
PM7_Global_Hardness_ev	4.6265
PM7_Global_Softness_ev	0.21614611477358694
PM7_Chemical_Potential_ev	-5.0485
PM7_Electronigativity_ev	5.0485
PM7_Back_Donation_Energy_ev	-1.156625
PM7_Electrophilicity_ev	2.7544960823516695
OPENEYE_Name	2,2-dichloro-~{N}-[[4-[[(2,2-dichloroacetyl)-(2-ethoxyethyl)amino]methyl]phenyl]methyl]-~{N}-(2-ethoxyethyl)acetamide
SMILES	c1cc(ccc1CN(C(=O)C(Cl)Cl)CCOCC)CN(C(=O)C(Cl)Cl)CCOCC
Canonical_SMILES	CCOCCN(C(=O)C(Cl)Cl)Cc1ccc(cc1)CN(C(=O)C(Cl)Cl)CCOCC
InChI	1/C20H28Cl4N2O4/c1-3-29-11-9-25(19(27)17(21)22)13-15-5-7-16(8-6-15)14-26(10-12-30-4-2)20(28)18(23)24/h5-8,17-18H,3-4,9-14H2,1-2H3
InChI_3D	1S/C20H28Cl4N2O4/c1-3-29-11-9-25(19(27)17(21)22)13-15-5-7-16(8-6-15)14-26(10-12-30-4-2)20(28)18(23)24/h5-8,17-18H,3-4,9-14H2,1-2H3
AuxInfo	1/0/N:9,10,15,16,1,3,2,4,13,14,17,18,11,12,5,6,19,20,7,8,27,28,29,30,21,22,23,24,25,26/E:(1,2)(3,4)(5,6,7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22,23,24)(25,26)(27,28)(29,30)/rA:58nCCCCCCCCCCCCCCCCCCCCNNOOOOClClClClHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s3;s1d3;s2d4;;;;;s5;s6;;;s9;s10;s13;s14;s7;s8;s7s11s13;s8s12s14;d7;d8;s15s17;s16s18;s19;s19;s20;s20;s1;s2;s3;s4;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;/rC:-.8675,.4975,0;-.8675,1.5027,0;.8675,.4975,0;.8675,1.5027,0;;0,2.0104,0;-.866,-2.5,0;.866,4.5104,0;4.3301,-4.5,0;-4.3301,6.5104,0;0,-1,0;0,3.0104,0;.866,-2.5,0;-.866,4.5104,0;3.4641,-4,0;-3.4641,6.0104,0;1.7321,-3,0;-1.7321,5.0104,0;-1.7321,-2,0;1.7321,4.0104,0;0,-2,0;0,4.0104,0;-.866,-3.5,0;.866,5.5104,0;2.5981,-3.5,0;-2.5981,5.5104,0;-2.2321,-2.866,0;-2.5981,-1.5,0;2.2321,4.8764,0;2.5981,3.5104,0;-1.3001,.2469,0;-1.3012,1.7514,0;1.3001,.2469,0;1.3012,1.7514,0;4.0801,-4.933,0;4.5801,-4.067,0;4.7631,-4.75,0;-4.5801,6.0774,0;-4.0801,6.9434,0;-4.7631,6.7604,0;.5,-1,0;-.5,-1,0;-.5,3.0104,0;.5,3.0104,0;.616,-2.933,0;1.116,-2.067,0;-.616,4.9434,0;-1.116,4.0774,0;3.2141,-4.433,0;3.7141,-3.567,0;-3.2141,6.4434,0;-3.7141,5.5774,0;1.9821,-2.567,0;1.4821,-3.433,0;-1.9821,4.5774,0;-1.4821,5.4434,0;-1.4821,-1.567,0;1.4821,3.5774,0;
Duplicates	DB13205
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13205.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13205.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13205.sdf