CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07422_t0 (6868)

Formula C₁₇H₁₀F₈N₂O₅

MW 474.28

InChIKey MMNRWNREMUMYQG-HXTKINSTNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 43

Number_Heavy_Atoms 32

Number_Rings 2

Number_Bonds 44

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 7

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 2.2

logP 4.5652

PSA 108.22

MR 89.615

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -444.5843

PM7_Total_Energy_ev -7793.63474

PM7_Electronic_Energy_ev -53535.11997

PM7_Dipole_Debye 6.94931

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.234

PM7_LUMO_Energy_ev -1.777

PM7_COSMO_Area_square_ang 391.54

PM7_COSMO_Volue_cubic_ang 453.49

PM7_Electron_Affinity_ev 1.777

PM7_Ionization_Energy_ev 10.234

PM7_Energy_Gap_ev 8.457

PM7_Global_Hardness_ev 4.2285

PM7_Global_Softness_ev 0.23649048125812935

PM7_Chemical_Potential_ev -6.0055

PM7_Electronigativity_ev 6.0055

PM7_Back_Donation_Energy_ev -1.057125

PM7_Electrophilicity_ev 4.264636425446376

OPENEYE_Name (2~{S})-2-hydroxy-2-methyl-~{N}-[4-nitro-3-(trifluoromethyl)phenyl]-3-(2,3,4,5,6-pentafluorophenoxy)propanamide

SMILES c1cc(c(cc1NC(=O)C(C)(COc2c(c(c(c(c2F)F)F)F)F)O)C(F)(F)F)[N+](=O)[O-]

Canonical_SMILES O=C([C@](COc1c(F)c(F)c(c(c1F)F)F)(O)C)Nc1ccc(c(c1)C(F)(F)F)[N](=O)O

InChI 1/C17H10F8N2O5/c1-16(29,5-32-14-12(21)10(19)9(18)11(20)13(14)22)15(28)26-6-2-3-8(27(30)31)7(4-6)17(23,24)25/h2-4,29H,5H2,1H3,(H,26,28)/f/h26H

InChI_3D 1S/C17H11F8N2O5/c1-16(29,5-32-14-12(21)10(19)9(18)11(20)13(14)22)15(28)26-6-2-3-8(27(30)31)7(4-6)17(23,24)25/h2-4,29H,5H2,1H3,(H,26,28)(H,30,31)/t16-/m0/s1

AuxInfo 1/1/N:14,1,2,3,15,5,4,6,12,10,11,8,9,7,13,17,16,29,27,28,25,26,30,31,32,18,19,21,23,20,22,24/E:(10,11)(12,13)(19,20)(21,22)(23,24,25)(30,31)/F:m/E:m/CRV:27.5/rA:42cCCCCCCCCCCCCCCCCCNN+O-OOOOFFFFFFFFHHHHHHHHHH/rB:d1;;s3;s1d3;s2d4;;d7;s7;s8;d9;d10s11;;;;s4;s13s14s15;s5s13;s6;s19;d13;d19;s17;s7s15;s8;s9;s10;s11;s12;s16;s16;s16;s1;s2;s3;s14;s14;s14;s15;s15;s18;s23;/rC:-.8675,.4975,0;-.8675,1.5027,0;.8675,.4975,0;.8675,1.5027,0;;0,2.0104,0;1.634,-3.366,0;2.634,-3.3631,0;1.1314,-4.2306,0;3.1366,-4.2337,0;1.634,-5.1012,0;2.6392,-5.1071,0;-.866,-1.5,0;-1.866,-2.5,0;.134,-2.5,0;2.3856,2.3732,0;-.866,-2.5,0;0,-1,0;0,3.0104,0;-.866,3.5104,0;-1.7321,-1,0;.866,3.5104,0;-.866,-3.5,0;1.134,-2.5,0;3.1327,-2.4964,0;.1314,-4.2292,0;4.1366,-4.2307,0;1.1315,-5.9657,0;3.1392,-5.9731,0;1.8882,3.2407,0;2.8831,1.5057,0;3.2531,2.8707,0;-1.3001,.2469,0;-1.3012,1.7514,0;1.3001,.2469,0;-1.866,-2,0;-1.866,-3,0;-2.366,-2.5,0;.134,-2,0;.134,-3,0;.433,-1.25,0;-1.299,-3.75,0;

Duplicates DB07422_t0;DB07422_t1

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07422_t0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07422_t0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07422_t0.sdf

Formula	C₁₇H₁₀F₈N₂O₅
MW	474.28
InChIKey	MMNRWNREMUMYQG-HXTKINSTNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	43
Number_Heavy_Atoms	32
Number_Rings	2
Number_Bonds	44
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	7
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	2.2
logP	4.5652
PSA	108.22
MR	89.615
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-444.5843
PM7_Total_Energy_ev	-7793.63474
PM7_Electronic_Energy_ev	-53535.11997
PM7_Dipole_Debye	6.94931
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.234
PM7_LUMO_Energy_ev	-1.777
PM7_COSMO_Area_square_ang	391.54
PM7_COSMO_Volue_cubic_ang	453.49
PM7_Electron_Affinity_ev	1.777
PM7_Ionization_Energy_ev	10.234
PM7_Energy_Gap_ev	8.457
PM7_Global_Hardness_ev	4.2285
PM7_Global_Softness_ev	0.23649048125812935
PM7_Chemical_Potential_ev	-6.0055
PM7_Electronigativity_ev	6.0055
PM7_Back_Donation_Energy_ev	-1.057125
PM7_Electrophilicity_ev	4.264636425446376
OPENEYE_Name	(2~{S})-2-hydroxy-2-methyl-~{N}-[4-nitro-3-(trifluoromethyl)phenyl]-3-(2,3,4,5,6-pentafluorophenoxy)propanamide
SMILES	c1cc(c(cc1NC(=O)C(C)(COc2c(c(c(c(c2F)F)F)F)F)O)C(F)(F)F)[N+](=O)[O-]
Canonical_SMILES	O=C([C@](COc1c(F)c(F)c(c(c1F)F)F)(O)C)Nc1ccc(c(c1)C(F)(F)F)[N](=O)O
InChI	1/C17H10F8N2O5/c1-16(29,5-32-14-12(21)10(19)9(18)11(20)13(14)22)15(28)26-6-2-3-8(27(30)31)7(4-6)17(23,24)25/h2-4,29H,5H2,1H3,(H,26,28)/f/h26H
InChI_3D	1S/C17H11F8N2O5/c1-16(29,5-32-14-12(21)10(19)9(18)11(20)13(14)22)15(28)26-6-2-3-8(27(30)31)7(4-6)17(23,24)25/h2-4,29H,5H2,1H3,(H,26,28)(H,30,31)/t16-/m0/s1
AuxInfo	1/1/N:14,1,2,3,15,5,4,6,12,10,11,8,9,7,13,17,16,29,27,28,25,26,30,31,32,18,19,21,23,20,22,24/E:(10,11)(12,13)(19,20)(21,22)(23,24,25)(30,31)/F:m/E:m/CRV:27.5/rA:42cCCCCCCCCCCCCCCCCCNN+O-OOOOFFFFFFFFHHHHHHHHHH/rB:d1;;s3;s1d3;s2d4;;d7;s7;s8;d9;d10s11;;;;s4;s13s14s15;s5s13;s6;s19;d13;d19;s17;s7s15;s8;s9;s10;s11;s12;s16;s16;s16;s1;s2;s3;s14;s14;s14;s15;s15;s18;s23;/rC:-.8675,.4975,0;-.8675,1.5027,0;.8675,.4975,0;.8675,1.5027,0;;0,2.0104,0;1.634,-3.366,0;2.634,-3.3631,0;1.1314,-4.2306,0;3.1366,-4.2337,0;1.634,-5.1012,0;2.6392,-5.1071,0;-.866,-1.5,0;-1.866,-2.5,0;.134,-2.5,0;2.3856,2.3732,0;-.866,-2.5,0;0,-1,0;0,3.0104,0;-.866,3.5104,0;-1.7321,-1,0;.866,3.5104,0;-.866,-3.5,0;1.134,-2.5,0;3.1327,-2.4964,0;.1314,-4.2292,0;4.1366,-4.2307,0;1.1315,-5.9657,0;3.1392,-5.9731,0;1.8882,3.2407,0;2.8831,1.5057,0;3.2531,2.8707,0;-1.3001,.2469,0;-1.3012,1.7514,0;1.3001,.2469,0;-1.866,-2,0;-1.866,-3,0;-2.366,-2.5,0;.134,-2,0;.134,-3,0;.433,-1.25,0;-1.299,-3.75,0;
Duplicates	DB07422_t0;DB07422_t1
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07422_t0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07422_t0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07422_t0.sdf