CompChem-Database: compound details

CompChem-Database: details for selected entry

DB12068 (9800)

Formula C₁₄H₁₀F₅N₃O₄S

MW 411.31

InChIKey FSXLOWIFSZNIMV-YVLNATIJNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 37

Number_Heavy_Atoms 27

Number_Rings 2

Number_Bonds 38

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 7

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 1.97

logP 4.6092

PSA 118.9

MR 82.4398

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -318.83107

PM7_Total_Energy_ev -6098.42309

PM7_Electronic_Energy_ev -41925.80414

PM7_Dipole_Debye 7.79332

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.602

PM7_LUMO_Energy_ev -1.549

PM7_COSMO_Area_square_ang 333.72

PM7_COSMO_Volue_cubic_ang 394.34

PM7_Electron_Affinity_ev 1.549

PM7_Ionization_Energy_ev 8.602

PM7_Energy_Gap_ev 7.053

PM7_Global_Hardness_ev 3.5265

PM7_Global_Softness_ev 0.2835672763363108

PM7_Chemical_Potential_ev -5.0755

PM7_Electronigativity_ev 5.0755

PM7_Back_Donation_Energy_ev -0.881625

PM7_Electrophilicity_ev 3.6524458032043103

OPENEYE_Name [2-methoxy-5-[(2,3,4,5,6-pentafluorophenyl)sulfonylamino]phenyl]urea

SMILES c1cc(c(cc1NS(=O)(=O)c2c(c(c(c(c2F)F)F)F)F)NC(=O)N)OC

Canonical_SMILES COc1ccc(cc1NC(=O)N)NS(=O)(=O)c1c(F)c(F)c(c(c1F)F)F

InChI 1/C14H10F5N3O4S/c1-26-7-3-2-5(4-6(7)21-14(20)23)22-27(24,25)13-11(18)9(16)8(15)10(17)12(13)19/h2-4,22H,1H3,(H3,20,21,23)/f/h21H,20H2

InChI_3D 1S/C14H10F5N3O4S/c1-26-7-3-2-5(4-6(7)21-14(20)23)22-27(24,25)13-11(18)9(16)8(15)10(17)12(13)19/h2-4,22H,1H3,(H3,20,21,23)

AuxInfo 1/1/N:14,1,2,3,4,5,6,7,8,9,10,11,12,13,22,23,24,25,26,15,16,17,18,19,20,21,27/E:(9,10)(11,12)(16,17)(18,19)(24,25)/F:m/E:m/CRV:27.6/rA:37nCCCCCCCCCCCCCCNNNOOOOFFFFFSHHHHHHHHHH/rB:d1;;s1d3;s3;s2d5;;d7;s7;s8;d9;d10s11;;;s13;s5s13;s4;d13;;;s6s14;s7;s8;s9;s10;s11;s12s17d19d20;s1;s2;s3;s14;s14;s14;s15;s15;s16;s17;/rC:-.8675,.4975,0;-.8675,1.5027,0;.8675,.4975,0;;.8675,1.5027,0;0,2.0104,0;3.4731,-3.7552,0;2.6085,-4.2577,0;3.476,-2.7552,0;1.738,-3.7551,0;2.6055,-2.2526,0;1.7321,-2.75,0;1.7379,3.0001,0;-.866,3.5104,0;2.6054,3.4976,0;1.735,2.0001,0;0,-1.75,0;.8734,3.5027,0;.366,-3.116,0;1.366,-1.384,0;0,3.0104,0;4.3391,-4.2552,0;2.61,-5.2577,0;4.3428,-2.2564,0;.8734,-4.2577,0;2.6084,-1.2526,0;.866,-2.25,0;-1.3001,.2469,0;-1.3012,1.7514,0;1.3001,.2469,0;-1.116,3.0774,0;-.616,3.9434,0;-1.299,3.7604,0;2.6069,3.9976,0;3.0377,3.2463,0;2.1673,1.7489,0;-.433,-2,0;

Duplicates DB12068

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12068.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12068.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12068.sdf

Formula	C₁₄H₁₀F₅N₃O₄S
MW	411.31
InChIKey	FSXLOWIFSZNIMV-YVLNATIJNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	37
Number_Heavy_Atoms	27
Number_Rings	2
Number_Bonds	38
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	7
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	1.97
logP	4.6092
PSA	118.9
MR	82.4398
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-318.83107
PM7_Total_Energy_ev	-6098.42309
PM7_Electronic_Energy_ev	-41925.80414
PM7_Dipole_Debye	7.79332
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.602
PM7_LUMO_Energy_ev	-1.549
PM7_COSMO_Area_square_ang	333.72
PM7_COSMO_Volue_cubic_ang	394.34
PM7_Electron_Affinity_ev	1.549
PM7_Ionization_Energy_ev	8.602
PM7_Energy_Gap_ev	7.053
PM7_Global_Hardness_ev	3.5265
PM7_Global_Softness_ev	0.2835672763363108
PM7_Chemical_Potential_ev	-5.0755
PM7_Electronigativity_ev	5.0755
PM7_Back_Donation_Energy_ev	-0.881625
PM7_Electrophilicity_ev	3.6524458032043103
OPENEYE_Name	[2-methoxy-5-[(2,3,4,5,6-pentafluorophenyl)sulfonylamino]phenyl]urea
SMILES	c1cc(c(cc1NS(=O)(=O)c2c(c(c(c(c2F)F)F)F)F)NC(=O)N)OC
Canonical_SMILES	COc1ccc(cc1NC(=O)N)NS(=O)(=O)c1c(F)c(F)c(c(c1F)F)F
InChI	1/C14H10F5N3O4S/c1-26-7-3-2-5(4-6(7)21-14(20)23)22-27(24,25)13-11(18)9(16)8(15)10(17)12(13)19/h2-4,22H,1H3,(H3,20,21,23)/f/h21H,20H2
InChI_3D	1S/C14H10F5N3O4S/c1-26-7-3-2-5(4-6(7)21-14(20)23)22-27(24,25)13-11(18)9(16)8(15)10(17)12(13)19/h2-4,22H,1H3,(H3,20,21,23)
AuxInfo	1/1/N:14,1,2,3,4,5,6,7,8,9,10,11,12,13,22,23,24,25,26,15,16,17,18,19,20,21,27/E:(9,10)(11,12)(16,17)(18,19)(24,25)/F:m/E:m/CRV:27.6/rA:37nCCCCCCCCCCCCCCNNNOOOOFFFFFSHHHHHHHHHH/rB:d1;;s1d3;s3;s2d5;;d7;s7;s8;d9;d10s11;;;s13;s5s13;s4;d13;;;s6s14;s7;s8;s9;s10;s11;s12s17d19d20;s1;s2;s3;s14;s14;s14;s15;s15;s16;s17;/rC:-.8675,.4975,0;-.8675,1.5027,0;.8675,.4975,0;;.8675,1.5027,0;0,2.0104,0;3.4731,-3.7552,0;2.6085,-4.2577,0;3.476,-2.7552,0;1.738,-3.7551,0;2.6055,-2.2526,0;1.7321,-2.75,0;1.7379,3.0001,0;-.866,3.5104,0;2.6054,3.4976,0;1.735,2.0001,0;0,-1.75,0;.8734,3.5027,0;.366,-3.116,0;1.366,-1.384,0;0,3.0104,0;4.3391,-4.2552,0;2.61,-5.2577,0;4.3428,-2.2564,0;.8734,-4.2577,0;2.6084,-1.2526,0;.866,-2.25,0;-1.3001,.2469,0;-1.3012,1.7514,0;1.3001,.2469,0;-1.116,3.0774,0;-.616,3.9434,0;-1.299,3.7604,0;2.6069,3.9976,0;3.0377,3.2463,0;2.1673,1.7489,0;-.433,-2,0;
Duplicates	DB12068
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12068.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12068.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12068.sdf