CompChem-Database: compound details

CompChem-Database: details for selected entry

DB15583 (12524)

Formula C₂₀H₁₀Cl₂F₅N₃O₃

MW 506.22

InChIKey YOWNVPAUWYHLQX-CYSPOYASNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 43

Number_Heavy_Atoms 33

Number_Rings 3

Number_Bonds 45

Rotat_Bonds 7

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 2

XLogP3 0

XLogP 6.34

logP 6.9035

PSA 80.32

MR 108.103

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -273.36615

PM7_Total_Energy_ev -6897.53058

PM7_Electronic_Energy_ev -47994.63946

PM7_Dipole_Debye 9.74803

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.303

PM7_LUMO_Energy_ev -1.503

PM7_COSMO_Area_square_ang 441.45

PM7_COSMO_Volue_cubic_ang 493.09

PM7_Electron_Affinity_ev 1.503

PM7_Ionization_Energy_ev 9.303

PM7_Energy_Gap_ev 7.8

PM7_Global_Hardness_ev 3.9

PM7_Global_Softness_ev 0.2564102564102564

PM7_Chemical_Potential_ev -5.403

PM7_Electronigativity_ev 5.403

PM7_Back_Donation_Energy_ev -0.975

PM7_Electrophilicity_ev 3.7426165384615384

OPENEYE_Name ~{N}-[[4-chloro-3-[[3-chloro-5-(trifluoromethyl)-2-pyridyl]oxy]phenyl]carbamoyl]-2,6-difluoro-benzamide

SMILES c1cc(c(c(c1)F)C(=O)NC(=O)Nc2ccc(c(c2)Oc3c(cc(cn3)C(F)(F)F)Cl)Cl)F

Canonical_SMILES O=C(NC(=O)c1c(F)cccc1F)Nc1ccc(c(c1)Oc1ncc(cc1Cl)C(F)(F)F)Cl

InChI 1/C20H10Cl2F5N3O3/c21-11-5-4-10(29-19(32)30-17(31)16-13(23)2-1-3-14(16)24)7-15(11)33-18-12(22)6-9(8-28-18)20(25,26)27/h1-8H,(H2,29,30,31,32)/f/h29-30H

InChI_3D 1S/C20H10Cl2F5N3O3/c21-11-5-4-10(29-19(32)30-17(31)16-13(23)2-1-3-14(16)24)7-15(11)33-18-12(22)6-9(8-28-18)20(25,26)27/h1-8H,(H2,29,30,31,32)

AuxInfo 1/1/N:1,3,4,2,5,6,7,8,10,11,15,16,13,14,12,9,18,17,19,20,32,33,27,28,29,30,31,21,22,23,24,25,26/E:(2,3)(13,14)(23,24)(25,26,27)/F:m/E:m/rA:43nCCCCCCCCCCCCCCCCCCCCNNNOOOFFFFFClClHHHHHHHHHH/rB:;d1;s1;d2;;;;;d6s8;s2d7;s7;s3d9;d4s9;s5d12;s6;d16;s9;;s10;d8s17;s11s19;s18s19;d18;d19;s12s17;s13;s14;s20;s20;s20;s15;s16;s1;s2;s3;s4;s5;s6;s7;s8;s22;s23;/rC:8.6942,5.9566,0;1.7528,5.0052,0;8.6825,4.9566,0;7.8282,6.4669,0;.8793,4.5078,0;;2.6114,3.4976,0;-.8675,1.5027,0;6.9474,4.9721,0;-.8675,.4975,0;2.6144,4.4976,0;1.7379,3.0001,0;7.8135,4.4618,0;6.9504,5.9772,0;.8675,3.5027,0;.8675,.4975,0;.8675,1.5027,0;6.0785,4.4772,0;4.3464,4.4874,0;-1.7328,-.0038,0;0,2.0104,0;3.4834,4.9925,0;5.2154,4.9823,0;6.0726,3.4772,0;4.3405,3.4874,0;1.735,2.0001,0;7.8061,3.4618,0;6.0888,6.4848,0;-1.2315,-.8691,0;-2.2341,.8615,0;-2.5981,-.505,0;-.0015,3.0078,0;1.7328,-.0038,0;9.1298,6.2021,0;1.7565,5.5052,0;9.1133,4.7028,0;7.8341,6.9668,0;.4485,4.7616,0;0,-.5,0;3.0433,3.2457,0;-1.3012,1.7514,0;3.4863,5.4925,0;5.2184,5.4823,0;

Duplicates DB15583

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/DB15583.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/DB15583.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/DB15583.sdf

Formula	C₂₀H₁₀Cl₂F₅N₃O₃
MW	506.22
InChIKey	YOWNVPAUWYHLQX-CYSPOYASNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	43
Number_Heavy_Atoms	33
Number_Rings	3
Number_Bonds	45
Rotat_Bonds	7
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	2
XLogP3	0
XLogP	6.34
logP	6.9035
PSA	80.32
MR	108.103
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-273.36615
PM7_Total_Energy_ev	-6897.53058
PM7_Electronic_Energy_ev	-47994.63946
PM7_Dipole_Debye	9.74803
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.303
PM7_LUMO_Energy_ev	-1.503
PM7_COSMO_Area_square_ang	441.45
PM7_COSMO_Volue_cubic_ang	493.09
PM7_Electron_Affinity_ev	1.503
PM7_Ionization_Energy_ev	9.303
PM7_Energy_Gap_ev	7.8
PM7_Global_Hardness_ev	3.9
PM7_Global_Softness_ev	0.2564102564102564
PM7_Chemical_Potential_ev	-5.403
PM7_Electronigativity_ev	5.403
PM7_Back_Donation_Energy_ev	-0.975
PM7_Electrophilicity_ev	3.7426165384615384
OPENEYE_Name	~{N}-[[4-chloro-3-[[3-chloro-5-(trifluoromethyl)-2-pyridyl]oxy]phenyl]carbamoyl]-2,6-difluoro-benzamide
SMILES	c1cc(c(c(c1)F)C(=O)NC(=O)Nc2ccc(c(c2)Oc3c(cc(cn3)C(F)(F)F)Cl)Cl)F
Canonical_SMILES	O=C(NC(=O)c1c(F)cccc1F)Nc1ccc(c(c1)Oc1ncc(cc1Cl)C(F)(F)F)Cl
InChI	1/C20H10Cl2F5N3O3/c21-11-5-4-10(29-19(32)30-17(31)16-13(23)2-1-3-14(16)24)7-15(11)33-18-12(22)6-9(8-28-18)20(25,26)27/h1-8H,(H2,29,30,31,32)/f/h29-30H
InChI_3D	1S/C20H10Cl2F5N3O3/c21-11-5-4-10(29-19(32)30-17(31)16-13(23)2-1-3-14(16)24)7-15(11)33-18-12(22)6-9(8-28-18)20(25,26)27/h1-8H,(H2,29,30,31,32)
AuxInfo	1/1/N:1,3,4,2,5,6,7,8,10,11,15,16,13,14,12,9,18,17,19,20,32,33,27,28,29,30,31,21,22,23,24,25,26/E:(2,3)(13,14)(23,24)(25,26,27)/F:m/E:m/rA:43nCCCCCCCCCCCCCCCCCCCCNNNOOOFFFFFClClHHHHHHHHHH/rB:;d1;s1;d2;;;;;d6s8;s2d7;s7;s3d9;d4s9;s5d12;s6;d16;s9;;s10;d8s17;s11s19;s18s19;d18;d19;s12s17;s13;s14;s20;s20;s20;s15;s16;s1;s2;s3;s4;s5;s6;s7;s8;s22;s23;/rC:8.6942,5.9566,0;1.7528,5.0052,0;8.6825,4.9566,0;7.8282,6.4669,0;.8793,4.5078,0;;2.6114,3.4976,0;-.8675,1.5027,0;6.9474,4.9721,0;-.8675,.4975,0;2.6144,4.4976,0;1.7379,3.0001,0;7.8135,4.4618,0;6.9504,5.9772,0;.8675,3.5027,0;.8675,.4975,0;.8675,1.5027,0;6.0785,4.4772,0;4.3464,4.4874,0;-1.7328,-.0038,0;0,2.0104,0;3.4834,4.9925,0;5.2154,4.9823,0;6.0726,3.4772,0;4.3405,3.4874,0;1.735,2.0001,0;7.8061,3.4618,0;6.0888,6.4848,0;-1.2315,-.8691,0;-2.2341,.8615,0;-2.5981,-.505,0;-.0015,3.0078,0;1.7328,-.0038,0;9.1298,6.2021,0;1.7565,5.5052,0;9.1133,4.7028,0;7.8341,6.9668,0;.4485,4.7616,0;0,-.5,0;3.0433,3.2457,0;-1.3012,1.7514,0;3.4863,5.4925,0;5.2184,5.4823,0;
Duplicates	DB15583
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/DB15583.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/DB15583.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/DB15583.sdf