CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI188648 (102957)

Formula C₁₃H₇Cl₄NO₂

MW 351.02

InChIKey SJQBHPJLLIJASD-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 -62.63437

PM7_Total_Energy_ev -3535.56887

PM7_Electronic_Energy_ev -21634.00619

PM7_Dipole_Debye 4.75723

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.289

PM7_LUMO_Energy_ev -1.618

PM7_COSMO_Area_square_ang 313.05

PM7_COSMO_Volue_cubic_ang 339.96

PM7_Electron_Affinity_ev 1.618

PM7_Ionization_Energy_ev 9.289

PM7_Energy_Gap_ev 7.671

PM7_Global_Hardness_ev 3.8355

PM7_Global_Softness_ev 0.2607222004953722

PM7_Chemical_Potential_ev -5.4535

PM7_Electronigativity_ev 5.4535

PM7_Back_Donation_Energy_ev -0.958875

PM7_Electrophilicity_ev 3.877025453004823

OPENEYE_Name 3,5-dichloro-~{N}-(3,4-dichlorophenyl)-2-hydroxy-benzamide

SMILES c1cc(c(cc1NC(=O)c2cc(cc(c2O)Cl)Cl)Cl)Cl

Canonical_SMILES Clc1cc(Cl)c(c(c1)C(=O)Nc1ccc(c(c1)Cl)Cl)O

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

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

AuxInfo 1/1/N:1,2,3,5,4,10,7,6,9,11,12,8,13,18,17,19,20,14,16,15/F:m/rA:27nCCCCCCCCCCCCCNOOClClClClHHHHHHH/rB:d1;;;;d3;s1d4;s6;s2;s3d5;s4d9;s5d8;s6;s7s13;d13;s8;s9;s10;s11;s12;s1;s2;s3;s4;s5;s14;s16;/rC:;-.8675,.4975,0;3.4648,-1.0063,0;.8675,1.5027,0;5.2,-1.0113,0;3.4648,-.0063,0;.8675,.4975,0;4.3368,.4938,0;-.8675,1.5027,0;4.328,-1.5113,0;0,2.0104,0;5.2088,-.0062,0;2.5995,.495,0;1.7328,-.0038,0;2.601,1.495,0;4.3368,1.4938,0;-1.735,2.0001,0;4.3236,-2.5113,0;0,3.0104,0;6.0763,.4913,0;0,-.5,0;-1.3001,.2469,0;3.0311,-1.255,0;1.3012,1.7514,0;5.6315,-1.2638,0;1.7321,-.5038,0;3.9038,1.7438,0;

Duplicates ChEBI188648

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188648.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188648.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188648.sdf

Formula	C₁₃H₇Cl₄NO₂
MW	351.02
InChIKey	SJQBHPJLLIJASD-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	-62.63437
PM7_Total_Energy_ev	-3535.56887
PM7_Electronic_Energy_ev	-21634.00619
PM7_Dipole_Debye	4.75723
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.289
PM7_LUMO_Energy_ev	-1.618
PM7_COSMO_Area_square_ang	313.05
PM7_COSMO_Volue_cubic_ang	339.96
PM7_Electron_Affinity_ev	1.618
PM7_Ionization_Energy_ev	9.289
PM7_Energy_Gap_ev	7.671
PM7_Global_Hardness_ev	3.8355
PM7_Global_Softness_ev	0.2607222004953722
PM7_Chemical_Potential_ev	-5.4535
PM7_Electronigativity_ev	5.4535
PM7_Back_Donation_Energy_ev	-0.958875
PM7_Electrophilicity_ev	3.877025453004823
OPENEYE_Name	3,5-dichloro-~{N}-(3,4-dichlorophenyl)-2-hydroxy-benzamide
SMILES	c1cc(c(cc1NC(=O)c2cc(cc(c2O)Cl)Cl)Cl)Cl
Canonical_SMILES	Clc1cc(Cl)c(c(c1)C(=O)Nc1ccc(c(c1)Cl)Cl)O
InChI	1/C13H7Cl4NO2/c14-6-3-8(12(19)11(17)4-6)13(20)18-7-1-2-9(15)10(16)5-7/h1-5,19H,(H,18,20)/f/h18H
InChI_3D	1S/C13H7Cl4NO2/c14-6-3-8(12(19)11(17)4-6)13(20)18-7-1-2-9(15)10(16)5-7/h1-5,19H,(H,18,20)
AuxInfo	1/1/N:1,2,3,5,4,10,7,6,9,11,12,8,13,18,17,19,20,14,16,15/F:m/rA:27nCCCCCCCCCCCCCNOOClClClClHHHHHHH/rB:d1;;;;d3;s1d4;s6;s2;s3d5;s4d9;s5d8;s6;s7s13;d13;s8;s9;s10;s11;s12;s1;s2;s3;s4;s5;s14;s16;/rC:;-.8675,.4975,0;3.4648,-1.0063,0;.8675,1.5027,0;5.2,-1.0113,0;3.4648,-.0063,0;.8675,.4975,0;4.3368,.4938,0;-.8675,1.5027,0;4.328,-1.5113,0;0,2.0104,0;5.2088,-.0062,0;2.5995,.495,0;1.7328,-.0038,0;2.601,1.495,0;4.3368,1.4938,0;-1.735,2.0001,0;4.3236,-2.5113,0;0,3.0104,0;6.0763,.4913,0;0,-.5,0;-1.3001,.2469,0;3.0311,-1.255,0;1.3012,1.7514,0;5.6315,-1.2638,0;1.7321,-.5038,0;3.9038,1.7438,0;
Duplicates	ChEBI188648
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188648.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188648.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188648.sdf