CompChem-Database: compound details

CompChem-Database: details for selected entry

DB08130_p7 (7685)

Formula C₁₆H₁₄F₃IN₅O

MW 476.22

InChIKey FPDWDLAITHFTTP-WZLQZIKTNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 40

Number_Heavy_Atoms 26

Number_Rings 3

Number_Bonds 42

Rotat_Bonds 6

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 6

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 3.78

logP 3.3019

PSA 90.62

MR 99.9465

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 104.7365

PM7_Total_Energy_ev -4991.80745

PM7_Electronic_Energy_ev -34815.05448

PM7_Dipole_Debye 32.86118

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.201

PM7_LUMO_Energy_ev -3.828

PM7_COSMO_Area_square_ang 373.07

PM7_COSMO_Volue_cubic_ang 411.78

PM7_Electron_Affinity_ev 3.828

PM7_Ionization_Energy_ev 10.201

PM7_Energy_Gap_ev 6.373

PM7_Global_Hardness_ev 3.1865

PM7_Global_Softness_ev 0.3138239447669857

PM7_Chemical_Potential_ev -7.0145

PM7_Electronigativity_ev 7.0145

PM7_Back_Donation_Energy_ev -0.796625

PM7_Electrophilicity_ev 7.720572767927193

OPENEYE_Name 2-[[5-[3,4-difluoro-2-(2-fluoro-4-iodo-anilino)phenyl]-1,3,4-oxadiazol-2-yl]amino]ethylammonium

SMILES c1cc(c(c(c1c2nnc(o2)NCC[NH3+])Nc3ccc(cc3F)I)F)F

Canonical_SMILES [NH3+]CCNc1nnc(o1)c1ccc(c(c1Nc1ccc(cc1F)I)F)F

InChI 1/C16H13F3IN5O/c17-10-3-2-9(15-24-25-16(26-15)22-6-5-21)14(13(10)19)23-12-4-1-8(20)7-11(12)18/h1-4,7,23H,5-6,21H2,(H,22,25)/p+1/fC16H14F3IN5O/h21-22H/q+1

InChI_3D 1S/C16H13F3IN5O/c17-10-3-2-9(15-24-25-16(26-15)22-6-5-21)14(13(10)19)23-12-4-1-8(20)7-11(12)18/h1-4,7,23H,5-6,21H2,(H,22,25)/p+1

AuxInfo 1/1/N:4,1,3,2,15,16,5,12,6,9,10,7,11,8,13,14,23,24,25,26,19,21,20,17,18,22/F:m/rA:40nCCCCCCCCCCCCCCCCNNN+NNOFFFIHHHHHHHHHHHHHH/rB:;d1;d2;;s1;s2;d6;s3;s5d7;s8d9;s4d5;s6;;;s15;d13;d14s17;s15;s7s8;s14s16;s13s14;s9;s10;s11;s12;s1;s2;s3;s4;s5;s15;s15;s16;s16;s19;s19;s20;s21;s19;/rC:1.1622,1.2853,0;2.4132,-4.2273,0;2.1124,1.5971,0;3.1583,-4.9021,0;4.323,-3.6161,0;.9515,.3077,0;2.6268,-3.2503,0;1.6985,-.3649,0;2.8594,.9245,0;3.5779,-2.9413,0;2.6563,-.0599,0;4.1169,-4.5999,0;;-1.6198,0,0;-4.0567,-1.0302,0;-3.3139,-.3608,0;-.3118,-.9518,0;-1.3133,-.9518,0;-4.7996,-1.6997,0;1.3297,-2.0756,0;-2.571,.3086,0;-.8125,.5908,0;3.8095,1.2364,0;3.7872,-1.9635,0;3.3995,-.729,0;4.8581,-5.2712,0;.7906,1.6198,0;1.937,-4.3797,0;2.2156,2.0863,0;3.0515,-5.3905,0;4.7985,-3.4615,0;-3.722,-1.4017,0;-4.3914,-.6588,0;-3.6486,.0106,0;-2.9791,-.7322,0;-4.4649,-2.0711,0;-5.1343,-1.3282,0;.8537,-2.2287,0;-2.6751,.7977,0;-5.171,-2.0344,0;

Duplicates DB08130_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08130_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08130_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08130_p7.sdf

Formula	C₁₆H₁₄F₃IN₅O
MW	476.22
InChIKey	FPDWDLAITHFTTP-WZLQZIKTNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	40
Number_Heavy_Atoms	26
Number_Rings	3
Number_Bonds	42
Rotat_Bonds	6
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	6
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	3.78
logP	3.3019
PSA	90.62
MR	99.9465
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	104.7365
PM7_Total_Energy_ev	-4991.80745
PM7_Electronic_Energy_ev	-34815.05448
PM7_Dipole_Debye	32.86118
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.201
PM7_LUMO_Energy_ev	-3.828
PM7_COSMO_Area_square_ang	373.07
PM7_COSMO_Volue_cubic_ang	411.78
PM7_Electron_Affinity_ev	3.828
PM7_Ionization_Energy_ev	10.201
PM7_Energy_Gap_ev	6.373
PM7_Global_Hardness_ev	3.1865
PM7_Global_Softness_ev	0.3138239447669857
PM7_Chemical_Potential_ev	-7.0145
PM7_Electronigativity_ev	7.0145
PM7_Back_Donation_Energy_ev	-0.796625
PM7_Electrophilicity_ev	7.720572767927193
OPENEYE_Name	2-[[5-[3,4-difluoro-2-(2-fluoro-4-iodo-anilino)phenyl]-1,3,4-oxadiazol-2-yl]amino]ethylammonium
SMILES	c1cc(c(c(c1c2nnc(o2)NCC[NH3+])Nc3ccc(cc3F)I)F)F
Canonical_SMILES	[NH3+]CCNc1nnc(o1)c1ccc(c(c1Nc1ccc(cc1F)I)F)F
InChI	1/C16H13F3IN5O/c17-10-3-2-9(15-24-25-16(26-15)22-6-5-21)14(13(10)19)23-12-4-1-8(20)7-11(12)18/h1-4,7,23H,5-6,21H2,(H,22,25)/p+1/fC16H14F3IN5O/h21-22H/q+1
InChI_3D	1S/C16H13F3IN5O/c17-10-3-2-9(15-24-25-16(26-15)22-6-5-21)14(13(10)19)23-12-4-1-8(20)7-11(12)18/h1-4,7,23H,5-6,21H2,(H,22,25)/p+1
AuxInfo	1/1/N:4,1,3,2,15,16,5,12,6,9,10,7,11,8,13,14,23,24,25,26,19,21,20,17,18,22/F:m/rA:40nCCCCCCCCCCCCCCCCNNN+NNOFFFIHHHHHHHHHHHHHH/rB:;d1;d2;;s1;s2;d6;s3;s5d7;s8d9;s4d5;s6;;;s15;d13;d14s17;s15;s7s8;s14s16;s13s14;s9;s10;s11;s12;s1;s2;s3;s4;s5;s15;s15;s16;s16;s19;s19;s20;s21;s19;/rC:1.1622,1.2853,0;2.4132,-4.2273,0;2.1124,1.5971,0;3.1583,-4.9021,0;4.323,-3.6161,0;.9515,.3077,0;2.6268,-3.2503,0;1.6985,-.3649,0;2.8594,.9245,0;3.5779,-2.9413,0;2.6563,-.0599,0;4.1169,-4.5999,0;;-1.6198,0,0;-4.0567,-1.0302,0;-3.3139,-.3608,0;-.3118,-.9518,0;-1.3133,-.9518,0;-4.7996,-1.6997,0;1.3297,-2.0756,0;-2.571,.3086,0;-.8125,.5908,0;3.8095,1.2364,0;3.7872,-1.9635,0;3.3995,-.729,0;4.8581,-5.2712,0;.7906,1.6198,0;1.937,-4.3797,0;2.2156,2.0863,0;3.0515,-5.3905,0;4.7985,-3.4615,0;-3.722,-1.4017,0;-4.3914,-.6588,0;-3.6486,.0106,0;-2.9791,-.7322,0;-4.4649,-2.0711,0;-5.1343,-1.3282,0;.8537,-2.2287,0;-2.6751,.7977,0;-5.171,-2.0344,0;
Duplicates	DB08130_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08130_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08130_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08130_p7.sdf