CompChem-Database: compound details

CompChem-Database: details for selected entry

DB06736 (6063)

Formula C₁₆H₁₃Cl₂NO₄

MW 354.19

InChIKey MNIPYSSQXLZQLJ-UYBDAZJANA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 36

Number_Heavy_Atoms 23

Number_Rings 2

Number_Bonds 37

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.96

logP 3.9803

PSA 75.63

MR 88.4495

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -137.64561

PM7_Total_Energy_ev -4041.96094

PM7_Electronic_Energy_ev -27946.29099

PM7_Dipole_Debye 0.89948

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.538

PM7_LUMO_Energy_ev -0.614

PM7_COSMO_Area_square_ang 338.14

PM7_COSMO_Volue_cubic_ang 383.13

PM7_Electron_Affinity_ev 0.614

PM7_Ionization_Energy_ev 8.538

PM7_Energy_Gap_ev 7.924

PM7_Global_Hardness_ev 3.962

PM7_Global_Softness_ev 0.2523977788995457

PM7_Chemical_Potential_ev -4.576

PM7_Electronigativity_ev 4.576

PM7_Back_Donation_Energy_ev -0.9905

PM7_Electrophilicity_ev 2.642576476527007

OPENEYE_Name 2-[2-[2-(2,6-dichloroanilino)phenyl]acetyl]oxyacetic acid

SMILES c1ccc(c(c1)CC(=O)OCC(=O)O)Nc2c(cccc2Cl)Cl

Canonical_SMILES OC(=O)COC(=O)Cc1ccccc1Nc1c(Cl)cccc1Cl

InChI 1/C16H13Cl2NO4/c17-11-5-3-6-12(18)16(11)19-13-7-2-1-4-10(13)8-15(22)23-9-14(20)21/h1-7,19H,8-9H2,(H,20,21)/f/h20H

InChI_3D 1S/C16H13Cl2NO4/c17-11-5-3-6-12(18)16(11)19-13-7-2-1-4-10(13)8-15(22)23-9-14(20)21/h1-7,19H,8-9H2,(H,20,21)

AuxInfo 1/1/N:1,2,3,4,6,7,5,15,16,8,11,12,9,14,13,10,22,23,17,19,20,18,21/E:(5,6)(11,12)(17,18)(20,21)/F:1,2,3,4,6,7,5,15,16,8,11,12,9,14,13,10,22,23,17,20,19,18,21/E:(5,6)(11,12)(17,18)/rA:36nCCCCCCCCCCCCCCCCNOOOOClClHHHHHHHHHHHHH/rB:d1;;s1;s2;d3;s3;d4;d5s8;;s6d10;d7s10;;;s8s13;s14;s9s10;d13;d14;s14;s13s16;s11;s12;s1;s2;s3;s4;s5;s6;s7;s15;s15;s16;s16;s17;s20;/rC:;-.8675,.4975,0;-2.607,5.2552,0;.8675,.4975,0;-.8675,1.5027,0;-2.6011,4.2552,0;-1.738,5.7604,0;.8675,1.5027,0;0,2.0104,0;-.866,4.2604,0;-1.7351,3.7552,0;-.8631,5.2655,0;2.6025,2.4976,0;4.3404,4.4925,0;1.735,2.0001,0;3.4729,3.995,0;0,3.7604,0;3.467,1.995,0;5.205,3.9899,0;4.3434,5.4925,0;2.6054,3.4976,0;-1.7336,2.7552,0;.0015,5.7681,0;0,-.5,0;-1.3001,.2469,0;-3.0411,5.5033,0;1.3001,.2469,0;-1.3012,1.7514,0;-3.0334,4.0039,0;-1.7409,6.2604,0;1.4863,2.4339,0;1.9837,1.5664,0;3.7217,3.5613,0;3.2242,4.4288,0;.433,4.0104,0;4.7771,5.7412,0;

Duplicates DB06736

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/DB06736.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/DB06736.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/DB06736.sdf

Formula	C₁₆H₁₃Cl₂NO₄
MW	354.19
InChIKey	MNIPYSSQXLZQLJ-UYBDAZJANA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	36
Number_Heavy_Atoms	23
Number_Rings	2
Number_Bonds	37
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.96
logP	3.9803
PSA	75.63
MR	88.4495
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-137.64561
PM7_Total_Energy_ev	-4041.96094
PM7_Electronic_Energy_ev	-27946.29099
PM7_Dipole_Debye	0.89948
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.538
PM7_LUMO_Energy_ev	-0.614
PM7_COSMO_Area_square_ang	338.14
PM7_COSMO_Volue_cubic_ang	383.13
PM7_Electron_Affinity_ev	0.614
PM7_Ionization_Energy_ev	8.538
PM7_Energy_Gap_ev	7.924
PM7_Global_Hardness_ev	3.962
PM7_Global_Softness_ev	0.2523977788995457
PM7_Chemical_Potential_ev	-4.576
PM7_Electronigativity_ev	4.576
PM7_Back_Donation_Energy_ev	-0.9905
PM7_Electrophilicity_ev	2.642576476527007
OPENEYE_Name	2-[2-[2-(2,6-dichloroanilino)phenyl]acetyl]oxyacetic acid
SMILES	c1ccc(c(c1)CC(=O)OCC(=O)O)Nc2c(cccc2Cl)Cl
Canonical_SMILES	OC(=O)COC(=O)Cc1ccccc1Nc1c(Cl)cccc1Cl
InChI	1/C16H13Cl2NO4/c17-11-5-3-6-12(18)16(11)19-13-7-2-1-4-10(13)8-15(22)23-9-14(20)21/h1-7,19H,8-9H2,(H,20,21)/f/h20H
InChI_3D	1S/C16H13Cl2NO4/c17-11-5-3-6-12(18)16(11)19-13-7-2-1-4-10(13)8-15(22)23-9-14(20)21/h1-7,19H,8-9H2,(H,20,21)
AuxInfo	1/1/N:1,2,3,4,6,7,5,15,16,8,11,12,9,14,13,10,22,23,17,19,20,18,21/E:(5,6)(11,12)(17,18)(20,21)/F:1,2,3,4,6,7,5,15,16,8,11,12,9,14,13,10,22,23,17,20,19,18,21/E:(5,6)(11,12)(17,18)/rA:36nCCCCCCCCCCCCCCCCNOOOOClClHHHHHHHHHHHHH/rB:d1;;s1;s2;d3;s3;d4;d5s8;;s6d10;d7s10;;;s8s13;s14;s9s10;d13;d14;s14;s13s16;s11;s12;s1;s2;s3;s4;s5;s6;s7;s15;s15;s16;s16;s17;s20;/rC:;-.8675,.4975,0;-2.607,5.2552,0;.8675,.4975,0;-.8675,1.5027,0;-2.6011,4.2552,0;-1.738,5.7604,0;.8675,1.5027,0;0,2.0104,0;-.866,4.2604,0;-1.7351,3.7552,0;-.8631,5.2655,0;2.6025,2.4976,0;4.3404,4.4925,0;1.735,2.0001,0;3.4729,3.995,0;0,3.7604,0;3.467,1.995,0;5.205,3.9899,0;4.3434,5.4925,0;2.6054,3.4976,0;-1.7336,2.7552,0;.0015,5.7681,0;0,-.5,0;-1.3001,.2469,0;-3.0411,5.5033,0;1.3001,.2469,0;-1.3012,1.7514,0;-3.0334,4.0039,0;-1.7409,6.2604,0;1.4863,2.4339,0;1.9837,1.5664,0;3.7217,3.5613,0;3.2242,4.4288,0;.433,4.0104,0;4.7771,5.7412,0;
Duplicates	DB06736
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/DB06736.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/DB06736.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/DB06736.sdf