CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI9473 (4322)

Formula C₁₃H₇Cl₄NO₂

MW 351.02

InChIKey BDOBMVIEWHZYDL-GPQMBLKYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 27

Number_Heavy_Atoms 20

Number_Rings 2

Number_Bonds 28

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 3

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 1

XLogP3 0

XLogP 5.14

logP 5.3311

PSA 49.33

MR 82.7192

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -55.24496

PM7_Total_Energy_ev -3535.27489

PM7_Electronic_Energy_ev -22192.23627

PM7_Dipole_Debye 4.00715

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.058

PM7_LUMO_Energy_ev -1.743

PM7_COSMO_Area_square_ang 304.68

PM7_COSMO_Volue_cubic_ang 338.77

PM7_Electron_Affinity_ev 1.743

PM7_Ionization_Energy_ev 9.058

PM7_Energy_Gap_ev 7.315

PM7_Global_Hardness_ev 3.6575

PM7_Global_Softness_ev 0.2734107997265892

PM7_Chemical_Potential_ev -5.4005

PM7_Electronigativity_ev 5.4005

PM7_Back_Donation_Energy_ev -0.914375

PM7_Electrophilicity_ev 3.9870677033492825

OPENEYE_Name 2,3,4,5-tetrachloro-6-hydroxy-~{N}-phenyl-benzamide

SMILES c1ccc(cc1)NC(=O)c2c(c(c(c(c2Cl)Cl)Cl)Cl)O

Canonical_SMILES O=C(c1c(O)c(Cl)c(c(c1Cl)Cl)Cl)Nc1ccccc1

InChI 1/C13H7Cl4NO2/c14-8-7(12(19)11(17)10(16)9(8)15)13(20)18-6-4-2-1-3-5-6/h1-5,19H,(H,18,20)/f/h18H

InChI_3D 1S/C13H7Cl4NO2/c14-8-7(12(19)11(17)10(16)9(8)15)13(20)18-6-4-2-1-3-5-6/h1-5,19H,(H,18,20)

AuxInfo 1/1/N:1,2,3,4,5,7,6,9,11,12,10,8,13,17,19,20,18,14,16,15/E:(2,3)(4,5)/F:m/E:m/rA:27nCCCCCCCCCCCCCNOOClClClClHHHHHHH/rB:d1;s1;s2;d3;;d4s5;d6;s6;s8;d9;d10s11;s6;s7s13;d13;s8;s9;s10;s11;s12;s1;s2;s3;s4;s5;s14;s16;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-.866,4.5104,0;0,2.0104,0;-1.7335,5.0079,0;.0015,5.0079,0;-1.7335,6.0131,0;.0015,6.0131,0;-.866,6.5208,0;-.866,3.5104,0;0,3.0104,0;-1.7321,3.0104,0;-2.5988,4.5066,0;.8668,4.5066,0;-2.601,6.5105,0;.869,6.5105,0;-.866,7.5208,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;.433,3.2604,0;-2.5981,4.0066,0;

Duplicates ChEBI9473

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009250-0000009499/ChEBI9473.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009250-0000009499/ChEBI9473.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009250-0000009499/ChEBI9473.sdf

Formula	C₁₃H₇Cl₄NO₂
MW	351.02
InChIKey	BDOBMVIEWHZYDL-GPQMBLKYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	27
Number_Heavy_Atoms	20
Number_Rings	2
Number_Bonds	28
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	3
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	1
XLogP3	0
XLogP	5.14
logP	5.3311
PSA	49.33
MR	82.7192
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-55.24496
PM7_Total_Energy_ev	-3535.27489
PM7_Electronic_Energy_ev	-22192.23627
PM7_Dipole_Debye	4.00715
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.058
PM7_LUMO_Energy_ev	-1.743
PM7_COSMO_Area_square_ang	304.68
PM7_COSMO_Volue_cubic_ang	338.77
PM7_Electron_Affinity_ev	1.743
PM7_Ionization_Energy_ev	9.058
PM7_Energy_Gap_ev	7.315
PM7_Global_Hardness_ev	3.6575
PM7_Global_Softness_ev	0.2734107997265892
PM7_Chemical_Potential_ev	-5.4005
PM7_Electronigativity_ev	5.4005
PM7_Back_Donation_Energy_ev	-0.914375
PM7_Electrophilicity_ev	3.9870677033492825
OPENEYE_Name	2,3,4,5-tetrachloro-6-hydroxy-~{N}-phenyl-benzamide
SMILES	c1ccc(cc1)NC(=O)c2c(c(c(c(c2Cl)Cl)Cl)Cl)O
Canonical_SMILES	O=C(c1c(O)c(Cl)c(c(c1Cl)Cl)Cl)Nc1ccccc1
InChI	1/C13H7Cl4NO2/c14-8-7(12(19)11(17)10(16)9(8)15)13(20)18-6-4-2-1-3-5-6/h1-5,19H,(H,18,20)/f/h18H
InChI_3D	1S/C13H7Cl4NO2/c14-8-7(12(19)11(17)10(16)9(8)15)13(20)18-6-4-2-1-3-5-6/h1-5,19H,(H,18,20)
AuxInfo	1/1/N:1,2,3,4,5,7,6,9,11,12,10,8,13,17,19,20,18,14,16,15/E:(2,3)(4,5)/F:m/E:m/rA:27nCCCCCCCCCCCCCNOOClClClClHHHHHHH/rB:d1;s1;s2;d3;;d4s5;d6;s6;s8;d9;d10s11;s6;s7s13;d13;s8;s9;s10;s11;s12;s1;s2;s3;s4;s5;s14;s16;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-.866,4.5104,0;0,2.0104,0;-1.7335,5.0079,0;.0015,5.0079,0;-1.7335,6.0131,0;.0015,6.0131,0;-.866,6.5208,0;-.866,3.5104,0;0,3.0104,0;-1.7321,3.0104,0;-2.5988,4.5066,0;.8668,4.5066,0;-2.601,6.5105,0;.869,6.5105,0;-.866,7.5208,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;.433,3.2604,0;-2.5981,4.0066,0;
Duplicates	ChEBI9473
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009250-0000009499/ChEBI9473.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009250-0000009499/ChEBI9473.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009250-0000009499/ChEBI9473.sdf