CompChem-Database: compound details

CompChem-Database: details for selected entry

DB04432_s0_p0 (4742)

Formula C₂₀H₁₈F₂N₅O₂

MW 398.39

InChIKey ZXIHYCYAQUQHSG-YBGXVLLBNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 47

Number_Heavy_Atoms 29

Number_Rings 3

Number_Bonds 49

Rotat_Bonds 6

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 7

HB_Donor 2

HB_Acceptor 0

OpenEye_HB_Donors 7

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 2.36

logP 4.8401

PSA 132.34

MR 105.574

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 121.14907

PM7_Total_Energy_ev -5142.81308

PM7_Electronic_Energy_ev -41376.70313

PM7_Dipole_Debye 8.26313

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.692

PM7_LUMO_Energy_ev -5.499

PM7_COSMO_Area_square_ang 363.4

PM7_COSMO_Volue_cubic_ang 456.98

PM7_Electron_Affinity_ev 5.499

PM7_Ionization_Energy_ev 11.692

PM7_Energy_Gap_ev 6.193

PM7_Global_Hardness_ev 3.0965

PM7_Global_Softness_ev 0.3229452607782981

PM7_Chemical_Potential_ev -8.5955

PM7_Electronigativity_ev 8.5955

PM7_Back_Donation_Energy_ev -0.774125

PM7_Electrophilicity_ev 11.930021031810108

OPENEYE_Name 3-[6-(3-carbamimidoylphenoxy)-3,5-difluoro-4-methyl-pyridin-1-ium-2-yl]oxybenzamidine

SMILES c1cc(cc(c1)Oc2c(c(c(c([nH+]2)Oc3cccc(c3)C(=N)N)F)C)F)C(=N)N

Canonical_SMILES Fc1c(Oc2cccc(c2)C(=N)N)[nH+]c(c(c1C)F)Oc1cccc(c1)C(=N)N

InChI 1/C20H17F2N5O2/c1-10-15(21)19(28-13-6-2-4-11(8-13)17(23)24)27-20(16(10)22)29-14-7-3-5-12(9-14)18(25)26/h2-9H,1H3,(H3,23,24)(H3,25,26)/p+1/fC20H18F2N5O2/h23,25,27H,24,26H2/q+1

InChI_3D 1S/C20H17F2N5O2/c1-10-15(21)19(28-13-6-2-4-11(8-13)17(23)24)27-20(16(10)22)29-14-7-3-5-12(9-14)18(25)26/h2-9H,1H3,(H3,23,24)(H3,25,26)/p+1

AuxInfo 1/1/N:20,1,2,3,4,5,6,7,8,11,9,10,12,13,14,15,18,19,16,17,28,29,21,24,22,25,23,26,27/E:(2,3)(4,5)(6,7)(8,9)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24,25,26)(28,29)/gE:(1,2)/F:m/E:(2,3)(4,5)(6,7)(8,9)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,25)(24,26)(28,29)/rA:47nCCCCCCCCCCCCCCCCCCCCNNN+NNOOFFHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;;;s3d7;s4d8;;d5s7;d6s8;d11;s11;s14;d15;s9;s10;s11;w18;w19;d16s17;s18;s19;s12s16;s13s17;s14;s15;s1;s2;s3;s4;s5;s6;s7;s8;s20;s20;s20;s21;s22;s23;s24;s24;s25;s25;/rC:-.8771,5.2656,0;1.5255,4.8887,0;-1.7461,5.7605,0;2.3945,5.3836,0;-.8742,4.2604,0;1.5226,3.8835,0;-2.6092,4.2553,0;3.2576,3.8784,0;-2.6121,5.2605,0;3.2605,4.8836,0;;-1.7402,3.7501,0;2.3886,3.3732,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-3.4789,5.7592,0;4.1273,5.3823,0;0,-1,0;-3.4804,6.7592,0;4.9926,4.881,0;0,2.0104,0;-4.3442,5.2579,0;4.1288,6.3823,0;-1.735,2.0001,0;2.3856,2.3732,0;-1.7328,-.0038,0;1.7328,-.0038,0;-.4452,5.5175,0;1.0936,5.1406,0;-1.7476,6.2605,0;2.396,5.8836,0;-.4397,4.013,0;1.0881,3.636,0;-3.0422,4.0053,0;3.6906,3.6284,0;.5,-1,0;0,-1.5,0;-.5,-1,0;-3.9138,7.0085,0;5.426,5.1303,0;0,2.5104,0;-4.3434,4.7579,0;-4.7776,5.5072,0;3.6962,6.6329,0;4.5622,6.6316,0;

Duplicates DB04432_s0_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04432_s0_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04432_s0_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04432_s0_p0.sdf

Formula	C₂₀H₁₈F₂N₅O₂
MW	398.39
InChIKey	ZXIHYCYAQUQHSG-YBGXVLLBNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	47
Number_Heavy_Atoms	29
Number_Rings	3
Number_Bonds	49
Rotat_Bonds	6
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	7
HB_Donor	2
HB_Acceptor	0
OpenEye_HB_Donors	7
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	2.36
logP	4.8401
PSA	132.34
MR	105.574
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	121.14907
PM7_Total_Energy_ev	-5142.81308
PM7_Electronic_Energy_ev	-41376.70313
PM7_Dipole_Debye	8.26313
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.692
PM7_LUMO_Energy_ev	-5.499
PM7_COSMO_Area_square_ang	363.4
PM7_COSMO_Volue_cubic_ang	456.98
PM7_Electron_Affinity_ev	5.499
PM7_Ionization_Energy_ev	11.692
PM7_Energy_Gap_ev	6.193
PM7_Global_Hardness_ev	3.0965
PM7_Global_Softness_ev	0.3229452607782981
PM7_Chemical_Potential_ev	-8.5955
PM7_Electronigativity_ev	8.5955
PM7_Back_Donation_Energy_ev	-0.774125
PM7_Electrophilicity_ev	11.930021031810108
OPENEYE_Name	3-[6-(3-carbamimidoylphenoxy)-3,5-difluoro-4-methyl-pyridin-1-ium-2-yl]oxybenzamidine
SMILES	c1cc(cc(c1)Oc2c(c(c(c([nH+]2)Oc3cccc(c3)C(=N)N)F)C)F)C(=N)N
Canonical_SMILES	Fc1c(Oc2cccc(c2)C(=N)N)[nH+]c(c(c1C)F)Oc1cccc(c1)C(=N)N
InChI	1/C20H17F2N5O2/c1-10-15(21)19(28-13-6-2-4-11(8-13)17(23)24)27-20(16(10)22)29-14-7-3-5-12(9-14)18(25)26/h2-9H,1H3,(H3,23,24)(H3,25,26)/p+1/fC20H18F2N5O2/h23,25,27H,24,26H2/q+1
InChI_3D	1S/C20H17F2N5O2/c1-10-15(21)19(28-13-6-2-4-11(8-13)17(23)24)27-20(16(10)22)29-14-7-3-5-12(9-14)18(25)26/h2-9H,1H3,(H3,23,24)(H3,25,26)/p+1
AuxInfo	1/1/N:20,1,2,3,4,5,6,7,8,11,9,10,12,13,14,15,18,19,16,17,28,29,21,24,22,25,23,26,27/E:(2,3)(4,5)(6,7)(8,9)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24,25,26)(28,29)/gE:(1,2)/F:m/E:(2,3)(4,5)(6,7)(8,9)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,25)(24,26)(28,29)/rA:47nCCCCCCCCCCCCCCCCCCCCNNN+NNOOFFHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;;;s3d7;s4d8;;d5s7;d6s8;d11;s11;s14;d15;s9;s10;s11;w18;w19;d16s17;s18;s19;s12s16;s13s17;s14;s15;s1;s2;s3;s4;s5;s6;s7;s8;s20;s20;s20;s21;s22;s23;s24;s24;s25;s25;/rC:-.8771,5.2656,0;1.5255,4.8887,0;-1.7461,5.7605,0;2.3945,5.3836,0;-.8742,4.2604,0;1.5226,3.8835,0;-2.6092,4.2553,0;3.2576,3.8784,0;-2.6121,5.2605,0;3.2605,4.8836,0;;-1.7402,3.7501,0;2.3886,3.3732,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-3.4789,5.7592,0;4.1273,5.3823,0;0,-1,0;-3.4804,6.7592,0;4.9926,4.881,0;0,2.0104,0;-4.3442,5.2579,0;4.1288,6.3823,0;-1.735,2.0001,0;2.3856,2.3732,0;-1.7328,-.0038,0;1.7328,-.0038,0;-.4452,5.5175,0;1.0936,5.1406,0;-1.7476,6.2605,0;2.396,5.8836,0;-.4397,4.013,0;1.0881,3.636,0;-3.0422,4.0053,0;3.6906,3.6284,0;.5,-1,0;0,-1.5,0;-.5,-1,0;-3.9138,7.0085,0;5.426,5.1303,0;0,2.5104,0;-4.3434,4.7579,0;-4.7776,5.5072,0;3.6962,6.6329,0;4.5622,6.6316,0;
Duplicates	DB04432_s0_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04432_s0_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04432_s0_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04432_s0_p0.sdf