CompChem-Database: compound details

CompChem-Database: details for selected entry

DB12375 (10134)

Formula C₂₀H₁₃Cl₂F₂N₃O₅S

MW 516.31

InChIKey OKFDRAHPFKMAJH-HXTKINSTNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 46

Number_Heavy_Atoms 33

Number_Rings 4

Number_Bonds 49

Rotat_Bonds 7

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 8

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 1

XLogP3 0

XLogP 3.85

logP 6.7398

PSA 118.91

MR 120.613

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -203.00642

PM7_Total_Energy_ev -6307.72331

PM7_Electronic_Energy_ev -51375.69971

PM7_Dipole_Debye 8.25957

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.325

PM7_LUMO_Energy_ev -1.53

PM7_COSMO_Area_square_ang 407.27

PM7_COSMO_Volue_cubic_ang 511.35

PM7_Electron_Affinity_ev 1.53

PM7_Ionization_Energy_ev 9.325

PM7_Energy_Gap_ev 7.795

PM7_Global_Hardness_ev 3.8975

PM7_Global_Softness_ev 0.25657472738935216

PM7_Chemical_Potential_ev -5.4275

PM7_Electronigativity_ev 5.4275

PM7_Back_Donation_Energy_ev -0.974375

PM7_Electrophilicity_ev 3.7790578896728673

OPENEYE_Name ~{N}-(3,5-dichloro-4-pyridyl)-4-(difluoromethoxy)-8-(methanesulfonamido)dibenzofuran-1-carboxamide

SMILES c1cc(c2c(c1C(=O)Nc3c(cncc3Cl)Cl)c4cc(ccc4o2)NS(=O)(=O)C)OC(F)F

Canonical_SMILES FC(Oc1ccc(c2c1oc1c2cc(cc1)NS(=O)(=O)C)C(=O)Nc1c(Cl)cncc1Cl)F

InChI 1/C20H13Cl2F2N3O5S/c1-33(29,30)27-9-2-4-14-11(6-9)16-10(3-5-15(18(16)31-14)32-20(23)24)19(28)26-17-12(21)7-25-8-13(17)22/h2-8,20,27H,1H3,(H,25,26,28)/f/h26H

InChI_3D 1S/C20H13Cl2F2N3O5S/c1-33(29,30)27-9-2-4-14-11(6-9)16-10(3-5-15(18(16)31-14)32-20(23)24)19(28)26-17-12(21)7-25-8-13(17)22/h2-8,20,27H,1H3,(H,25,26,28)

AuxInfo 1/1/N:19,2,1,3,4,5,6,7,11,10,8,16,17,13,15,9,12,14,18,20,32,33,29,30,21,22,23,24,25,26,27,28,31/E:(7,8)(12,13)(21,22)(23,24)(29,30)/F:m/E:m/CRV:33.6/rA:46nCCCCCCCCCCCCCCCCCCCCNNNOOOOOFFSClClHHHHHHHHHHHHH/rB:;d2;d1;;;;s5;s8;s1d9;s2d5;;s3d8;s9;s4d14;d6s12;s7d12;s10;;;s6d7;s12s18;s11;d18;;;s13s14;s15s20;s20;s20;s19s23d25d26;s16;s17;s1;s2;s3;s4;s5;s6;s7;s19;s19;s19;s20;s22;s23;/rC:-.0109,-3.0047,0;4.6858,-2.4709,0;4.2782,-3.3904,0;-.0096,-4.0173,0;3.0877,-1.7672,0;-.8675,1.5027,0;.8675,1.5027,0;2.6881,-2.6879,0;1.7388,-3.0023,0;.866,-2.5,0;4.0905,-1.6593,0;;3.2833,-3.4995,0;1.7402,-4.0149,0;.8688,-4.5252,0;-.8675,.4975,0;.8675,.4975,0;.866,-1.5,0;5.013,1.3395,0;1.7389,-6.0228,0;0,2.0104,0;0,-1,0;4.7967,-.0581,0;1.7321,-1,0;3.3991,.1582,0;3.6155,1.5558,0;2.7035,-4.3186,0;.8716,-5.5252,0;1.2413,-6.8902,0;2.6063,-6.5204,0;4.2061,.7488,0;-1.7328,-.0038,0;1.7328,-.0038,0;-.4439,-2.7547,0;5.1829,-2.4171,0;4.5733,-3.794,0;-.4425,-4.2674,0;2.7915,-1.3645,0;-1.3012,1.7514,0;1.3012,1.7514,0;4.7177,1.7429,0;5.3083,.936,0;5.4165,1.6348,0;1.9878,-5.5891,0;-.433,-1.25,0;5.2938,-.0041,0;

Duplicates DB12375

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12375.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12375.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12375.sdf

Formula	C₂₀H₁₃Cl₂F₂N₃O₅S
MW	516.31
InChIKey	OKFDRAHPFKMAJH-HXTKINSTNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	46
Number_Heavy_Atoms	33
Number_Rings	4
Number_Bonds	49
Rotat_Bonds	7
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	8
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	1
XLogP3	0
XLogP	3.85
logP	6.7398
PSA	118.91
MR	120.613
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-203.00642
PM7_Total_Energy_ev	-6307.72331
PM7_Electronic_Energy_ev	-51375.69971
PM7_Dipole_Debye	8.25957
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.325
PM7_LUMO_Energy_ev	-1.53
PM7_COSMO_Area_square_ang	407.27
PM7_COSMO_Volue_cubic_ang	511.35
PM7_Electron_Affinity_ev	1.53
PM7_Ionization_Energy_ev	9.325
PM7_Energy_Gap_ev	7.795
PM7_Global_Hardness_ev	3.8975
PM7_Global_Softness_ev	0.25657472738935216
PM7_Chemical_Potential_ev	-5.4275
PM7_Electronigativity_ev	5.4275
PM7_Back_Donation_Energy_ev	-0.974375
PM7_Electrophilicity_ev	3.7790578896728673
OPENEYE_Name	~{N}-(3,5-dichloro-4-pyridyl)-4-(difluoromethoxy)-8-(methanesulfonamido)dibenzofuran-1-carboxamide
SMILES	c1cc(c2c(c1C(=O)Nc3c(cncc3Cl)Cl)c4cc(ccc4o2)NS(=O)(=O)C)OC(F)F
Canonical_SMILES	FC(Oc1ccc(c2c1oc1c2cc(cc1)NS(=O)(=O)C)C(=O)Nc1c(Cl)cncc1Cl)F
InChI	1/C20H13Cl2F2N3O5S/c1-33(29,30)27-9-2-4-14-11(6-9)16-10(3-5-15(18(16)31-14)32-20(23)24)19(28)26-17-12(21)7-25-8-13(17)22/h2-8,20,27H,1H3,(H,25,26,28)/f/h26H
InChI_3D	1S/C20H13Cl2F2N3O5S/c1-33(29,30)27-9-2-4-14-11(6-9)16-10(3-5-15(18(16)31-14)32-20(23)24)19(28)26-17-12(21)7-25-8-13(17)22/h2-8,20,27H,1H3,(H,25,26,28)
AuxInfo	1/1/N:19,2,1,3,4,5,6,7,11,10,8,16,17,13,15,9,12,14,18,20,32,33,29,30,21,22,23,24,25,26,27,28,31/E:(7,8)(12,13)(21,22)(23,24)(29,30)/F:m/E:m/CRV:33.6/rA:46nCCCCCCCCCCCCCCCCCCCCNNNOOOOOFFSClClHHHHHHHHHHHHH/rB:;d2;d1;;;;s5;s8;s1d9;s2d5;;s3d8;s9;s4d14;d6s12;s7d12;s10;;;s6d7;s12s18;s11;d18;;;s13s14;s15s20;s20;s20;s19s23d25d26;s16;s17;s1;s2;s3;s4;s5;s6;s7;s19;s19;s19;s20;s22;s23;/rC:-.0109,-3.0047,0;4.6858,-2.4709,0;4.2782,-3.3904,0;-.0096,-4.0173,0;3.0877,-1.7672,0;-.8675,1.5027,0;.8675,1.5027,0;2.6881,-2.6879,0;1.7388,-3.0023,0;.866,-2.5,0;4.0905,-1.6593,0;;3.2833,-3.4995,0;1.7402,-4.0149,0;.8688,-4.5252,0;-.8675,.4975,0;.8675,.4975,0;.866,-1.5,0;5.013,1.3395,0;1.7389,-6.0228,0;0,2.0104,0;0,-1,0;4.7967,-.0581,0;1.7321,-1,0;3.3991,.1582,0;3.6155,1.5558,0;2.7035,-4.3186,0;.8716,-5.5252,0;1.2413,-6.8902,0;2.6063,-6.5204,0;4.2061,.7488,0;-1.7328,-.0038,0;1.7328,-.0038,0;-.4439,-2.7547,0;5.1829,-2.4171,0;4.5733,-3.794,0;-.4425,-4.2674,0;2.7915,-1.3645,0;-1.3012,1.7514,0;1.3012,1.7514,0;4.7177,1.7429,0;5.3083,.936,0;5.4165,1.6348,0;1.9878,-5.5891,0;-.433,-1.25,0;5.2938,-.0041,0;
Duplicates	DB12375
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12375.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12375.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12375.sdf