CompChem-Database: compound details

CompChem-Database: details for selected entry

DB04756 (5087)

Formula C₁₃H₉Cl₂NO₅

MW 330.12

InChIKey SNAMTVTZDPUVRA-HCKMINDGNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 30

Number_Heavy_Atoms 21

Number_Rings 2

Number_Bonds 31

Rotat_Bonds 7

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 6

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 1.89

logP 4.2916

PSA 88.02

MR 77.3068

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -56.58513

PM7_Total_Energy_ev -3909.46595

PM7_Electronic_Energy_ev -24486.37542

PM7_Dipole_Debye 3.34857

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.878

PM7_LUMO_Energy_ev -1.293

PM7_COSMO_Area_square_ang 306.7

PM7_COSMO_Volue_cubic_ang 334.44

PM7_Electron_Affinity_ev 1.293

PM7_Ionization_Energy_ev 8.878

PM7_Energy_Gap_ev 7.585

PM7_Global_Hardness_ev 3.7925

PM7_Global_Softness_ev 0.26367831245880025

PM7_Chemical_Potential_ev -5.0855

PM7_Electronigativity_ev 5.0855

PM7_Back_Donation_Energy_ev -0.948125

PM7_Electrophilicity_ev 3.4096651615029665

OPENEYE_Name 2-[3,5-dichloro-4-(trioxidanyl)anilino]benzoic acid

SMILES c1ccc(c(c1)C(=O)O)Nc2cc(c(c(c2)Cl)OOO)Cl

Canonical_SMILES OOOc1c(Cl)cc(cc1Cl)Nc1ccccc1C(=O)O

InChI 1/C13H9Cl2NO5/c14-9-5-7(6-10(15)12(9)20-21-19)16-11-4-2-1-3-8(11)13(17)18/h1-6,16,19H,(H,17,18)/f/h17H

InChI_3D 1S/C13H9Cl2NO5/c14-9-5-7(6-10(15)12(9)20-21-19)16-11-4-2-1-3-8(11)13(17)18/h1-6,16,19H,(H,17,18)

AuxInfo 1/1/N:1,2,3,4,5,6,9,7,11,12,8,10,13,20,21,14,15,16,17,18,19/E:(5,6)(9,10)(14,15)(17,18)/F:1,2,3,4,5,6,9,7,11,12,8,10,13,20,21,14,16,15,17,18,19/E:(5,6)(9,10)(14,15)/rA:30nCCCCCCCCCCCCCNOOOOOClClHHHHHHHHH/rB:d1;s1;s2;;;d3;d4s7;d5s6;;s5d10;d6s10;s7;s8s9;d13;s13;;s10;s17s18;s11;s12;s1;s2;s3;s4;s5;s6;s14;s16;s17;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;-.8675,5.2604,0;-1.7373,3.7591,0;.8675,1.5027,0;0,2.0104,0;-.866,4.2604,0;-2.6026,5.2629,0;-1.7313,5.7642,0;-2.61,4.2578,0;1.735,2.0001,0;0,3.7604,0;2.5995,1.4976,0;1.7379,3.0001,0;-5.1985,5.7743,0;-3.4664,5.7667,0;-4.3346,5.2705,0;-1.7284,6.7642,0;-3.4767,3.759,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;-.4341,5.5098,0;-1.7365,3.2591,0;.433,4.0104,0;2.1717,3.2489,0;-5.6326,5.5262,0;

Duplicates DB04756

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04756.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04756.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04756.sdf

Formula	C₁₃H₉Cl₂NO₅
MW	330.12
InChIKey	SNAMTVTZDPUVRA-HCKMINDGNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	30
Number_Heavy_Atoms	21
Number_Rings	2
Number_Bonds	31
Rotat_Bonds	7
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	6
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	1.89
logP	4.2916
PSA	88.02
MR	77.3068
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-56.58513
PM7_Total_Energy_ev	-3909.46595
PM7_Electronic_Energy_ev	-24486.37542
PM7_Dipole_Debye	3.34857
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.878
PM7_LUMO_Energy_ev	-1.293
PM7_COSMO_Area_square_ang	306.7
PM7_COSMO_Volue_cubic_ang	334.44
PM7_Electron_Affinity_ev	1.293
PM7_Ionization_Energy_ev	8.878
PM7_Energy_Gap_ev	7.585
PM7_Global_Hardness_ev	3.7925
PM7_Global_Softness_ev	0.26367831245880025
PM7_Chemical_Potential_ev	-5.0855
PM7_Electronigativity_ev	5.0855
PM7_Back_Donation_Energy_ev	-0.948125
PM7_Electrophilicity_ev	3.4096651615029665
OPENEYE_Name	2-[3,5-dichloro-4-(trioxidanyl)anilino]benzoic acid
SMILES	c1ccc(c(c1)C(=O)O)Nc2cc(c(c(c2)Cl)OOO)Cl
Canonical_SMILES	OOOc1c(Cl)cc(cc1Cl)Nc1ccccc1C(=O)O
InChI	1/C13H9Cl2NO5/c14-9-5-7(6-10(15)12(9)20-21-19)16-11-4-2-1-3-8(11)13(17)18/h1-6,16,19H,(H,17,18)/f/h17H
InChI_3D	1S/C13H9Cl2NO5/c14-9-5-7(6-10(15)12(9)20-21-19)16-11-4-2-1-3-8(11)13(17)18/h1-6,16,19H,(H,17,18)
AuxInfo	1/1/N:1,2,3,4,5,6,9,7,11,12,8,10,13,20,21,14,15,16,17,18,19/E:(5,6)(9,10)(14,15)(17,18)/F:1,2,3,4,5,6,9,7,11,12,8,10,13,20,21,14,16,15,17,18,19/E:(5,6)(9,10)(14,15)/rA:30nCCCCCCCCCCCCCNOOOOOClClHHHHHHHHH/rB:d1;s1;s2;;;d3;d4s7;d5s6;;s5d10;d6s10;s7;s8s9;d13;s13;;s10;s17s18;s11;s12;s1;s2;s3;s4;s5;s6;s14;s16;s17;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;-.8675,5.2604,0;-1.7373,3.7591,0;.8675,1.5027,0;0,2.0104,0;-.866,4.2604,0;-2.6026,5.2629,0;-1.7313,5.7642,0;-2.61,4.2578,0;1.735,2.0001,0;0,3.7604,0;2.5995,1.4976,0;1.7379,3.0001,0;-5.1985,5.7743,0;-3.4664,5.7667,0;-4.3346,5.2705,0;-1.7284,6.7642,0;-3.4767,3.759,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;-.4341,5.5098,0;-1.7365,3.2591,0;.433,4.0104,0;2.1717,3.2489,0;-5.6326,5.5262,0;
Duplicates	DB04756
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04756.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04756.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04756.sdf