CompChem-Database: compound details

CompChem-Database: details for selected entry

DB11838_t0 (9559)

Formula C₁₈H₉Cl₂F₂N₃O₄

MW 440.19

InChIKey IXQHNBONEVULTL-LQFNOIFHNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 39

Number_Heavy_Atoms 29

Number_Rings 4

Number_Bonds 42

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 7

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 3.99

logP 3.9292

PSA 87.83

MR 105.352

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -115.45167

PM7_Total_Energy_ev -5534.12198

PM7_Electronic_Energy_ev -39674.68783

PM7_Dipole_Debye 5.02914

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.27

PM7_LUMO_Energy_ev -1.63

PM7_COSMO_Area_square_ang 378.29

PM7_COSMO_Volue_cubic_ang 430.35

PM7_Electron_Affinity_ev 1.63

PM7_Ionization_Energy_ev 9.27

PM7_Energy_Gap_ev 7.64

PM7_Global_Hardness_ev 3.82

PM7_Global_Softness_ev 0.2617801047120419

PM7_Chemical_Potential_ev -5.45

PM7_Electronigativity_ev 5.45

PM7_Back_Donation_Energy_ev -0.955

PM7_Electrophilicity_ev 3.887761780104712

OPENEYE_Name ~{N}-(3,5-dichloro-1-oxido-pyridin-1-ium-4-yl)-6-(difluoromethoxy)benzofuro[3,2-c]pyridine-9-carboxamide

SMILES c1cc(c2c(c1C(=O)Nc3c(c[n+](cc3Cl)[O-])Cl)c4cnccc4o2)OC(F)F

Canonical_SMILES ON1CC(Cl)C(C(C1)Cl)NC(=O)c1ccc(c2c1c1cnccc1o2)OC(F)F

InChI 1/C18H9Cl2F2N3O4/c19-10-6-25(27)7-11(20)15(10)24-17(26)8-1-2-13(29-18(21)22)16-14(8)9-5-23-4-3-12(9)28-16/h1-7,18H,(H,24,26)/f/h24H

InChI_3D 1S/C18H15Cl2F2N3O4/c19-10-6-25(27)7-11(20)15(10)24-17(26)8-1-2-13(29-18(21)22)16-14(8)9-5-23-4-3-12(9)28-16/h1-5,10-11,15,18,27H,6-7H2,(H,24,26)/t10-,11?,15?/m0/s1

AuxInfo 1/1/N:1,2,3,4,5,6,7,10,8,15,16,12,14,9,11,13,17,18,28,29,26,27,19,21,20,23,22,24,25/E:(6,7)(10,11)(19,20)(21,22)/F:m/E:m/CRV:25.5/rA:38nCCCCCCCCCCCCCCCCCCNN+NO-OOOFFClClHHHHHHHHH/rB:d1;;d3;;;;s5;s8;s1d9;;s3d8;s9;s2d13;d6s11;s7d11;s10;;s4d5;s6d7;s11s17;s20;d17;s12s13;s14s18;s18;s18;s15;s16;s1;s2;s3;s4;s5;s6;s7;s18;s21;/rC:-.3205,-.9605,0;;-4.2648,.7681,0;-4.9434,.0258,0;-3.6518,-1.1492,0;-.9406,-5.5065,0;-2.5857,-4.9552,0;-2.9803,-.4033,0;-1.9803,-.4068,0;-1.3124,-1.1604,0;-1.2857,-3.806,0;-3.2868,.5554,0;-1.6599,.5538,0;-.6715,.7607,0;-.6212,-4.5534,0;-2.2663,-4.0021,0;-1.6302,-2.1086,0;-1.0207,2.4572,0;-4.6369,-.9329,0;-1.9245,-5.7122,0;-.9679,-2.8578,0;-2.2423,-6.6604,0;-2.6102,-2.3075,0;-2.4768,1.1478,0;-.3563,1.7097,0;-.2732,3.1215,0;-1.685,3.2047,0;.3585,-4.3531,0;-2.9275,-3.2518,0;.0106,-1.3351,0;.49,.0996,0;-4.4164,1.2446,0;-5.4318,.1328,0;-3.4989,-1.6252,0;-.6084,-5.8802,0;-3.076,-5.0532,0;-1.3944,2.125,0;-.4779,-2.7584,0;

Duplicates DB11838_t0;DB11838_t1

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11838_t0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11838_t0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11838_t0.sdf

Formula	C₁₈H₉Cl₂F₂N₃O₄
MW	440.19
InChIKey	IXQHNBONEVULTL-LQFNOIFHNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	39
Number_Heavy_Atoms	29
Number_Rings	4
Number_Bonds	42
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	7
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	3.99
logP	3.9292
PSA	87.83
MR	105.352
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-115.45167
PM7_Total_Energy_ev	-5534.12198
PM7_Electronic_Energy_ev	-39674.68783
PM7_Dipole_Debye	5.02914
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.27
PM7_LUMO_Energy_ev	-1.63
PM7_COSMO_Area_square_ang	378.29
PM7_COSMO_Volue_cubic_ang	430.35
PM7_Electron_Affinity_ev	1.63
PM7_Ionization_Energy_ev	9.27
PM7_Energy_Gap_ev	7.64
PM7_Global_Hardness_ev	3.82
PM7_Global_Softness_ev	0.2617801047120419
PM7_Chemical_Potential_ev	-5.45
PM7_Electronigativity_ev	5.45
PM7_Back_Donation_Energy_ev	-0.955
PM7_Electrophilicity_ev	3.887761780104712
OPENEYE_Name	~{N}-(3,5-dichloro-1-oxido-pyridin-1-ium-4-yl)-6-(difluoromethoxy)benzofuro[3,2-c]pyridine-9-carboxamide
SMILES	c1cc(c2c(c1C(=O)Nc3c(c[n+](cc3Cl)[O-])Cl)c4cnccc4o2)OC(F)F
Canonical_SMILES	ON1CC(Cl)C(C(C1)Cl)NC(=O)c1ccc(c2c1c1cnccc1o2)OC(F)F
InChI	1/C18H9Cl2F2N3O4/c19-10-6-25(27)7-11(20)15(10)24-17(26)8-1-2-13(29-18(21)22)16-14(8)9-5-23-4-3-12(9)28-16/h1-7,18H,(H,24,26)/f/h24H
InChI_3D	1S/C18H15Cl2F2N3O4/c19-10-6-25(27)7-11(20)15(10)24-17(26)8-1-2-13(29-18(21)22)16-14(8)9-5-23-4-3-12(9)28-16/h1-5,10-11,15,18,27H,6-7H2,(H,24,26)/t10-,11?,15?/m0/s1
AuxInfo	1/1/N:1,2,3,4,5,6,7,10,8,15,16,12,14,9,11,13,17,18,28,29,26,27,19,21,20,23,22,24,25/E:(6,7)(10,11)(19,20)(21,22)/F:m/E:m/CRV:25.5/rA:38nCCCCCCCCCCCCCCCCCCNN+NO-OOOFFClClHHHHHHHHH/rB:d1;;d3;;;;s5;s8;s1d9;;s3d8;s9;s2d13;d6s11;s7d11;s10;;s4d5;s6d7;s11s17;s20;d17;s12s13;s14s18;s18;s18;s15;s16;s1;s2;s3;s4;s5;s6;s7;s18;s21;/rC:-.3205,-.9605,0;;-4.2648,.7681,0;-4.9434,.0258,0;-3.6518,-1.1492,0;-.9406,-5.5065,0;-2.5857,-4.9552,0;-2.9803,-.4033,0;-1.9803,-.4068,0;-1.3124,-1.1604,0;-1.2857,-3.806,0;-3.2868,.5554,0;-1.6599,.5538,0;-.6715,.7607,0;-.6212,-4.5534,0;-2.2663,-4.0021,0;-1.6302,-2.1086,0;-1.0207,2.4572,0;-4.6369,-.9329,0;-1.9245,-5.7122,0;-.9679,-2.8578,0;-2.2423,-6.6604,0;-2.6102,-2.3075,0;-2.4768,1.1478,0;-.3563,1.7097,0;-.2732,3.1215,0;-1.685,3.2047,0;.3585,-4.3531,0;-2.9275,-3.2518,0;.0106,-1.3351,0;.49,.0996,0;-4.4164,1.2446,0;-5.4318,.1328,0;-3.4989,-1.6252,0;-.6084,-5.8802,0;-3.076,-5.0532,0;-1.3944,2.125,0;-.4779,-2.7584,0;
Duplicates	DB11838_t0;DB11838_t1
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11838_t0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11838_t0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11838_t0.sdf