CompChem-Database: compound details

CompChem-Database: details for selected entry

DB02834 (3104)

Formula C₁₇H₁₀F₄N₂O₄S

MW 414.34

InChIKey ZCAGEXZTORJQDZ-VVKINWOJNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 38

Number_Heavy_Atoms 28

Number_Rings 3

Number_Bonds 40

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2.92

logP 3.637

PSA 116.76

MR 90.006

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -254.10158

PM7_Total_Energy_ev -5814.79925

PM7_Electronic_Energy_ev -39917.52368

PM7_Dipole_Debye 1.29184

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.59

PM7_LUMO_Energy_ev -1.807

PM7_COSMO_Area_square_ang 348.69

PM7_COSMO_Volue_cubic_ang 412.34

PM7_Electron_Affinity_ev 1.807

PM7_Ionization_Energy_ev 9.59

PM7_Energy_Gap_ev 7.783

PM7_Global_Hardness_ev 3.8915

PM7_Global_Softness_ev 0.2569703199280483

PM7_Chemical_Potential_ev -5.6985

PM7_Electronigativity_ev 5.6985

PM7_Back_Donation_Energy_ev -0.972875

PM7_Electrophilicity_ev 4.17228604008737

OPENEYE_Name 2-[5-fluoro-2-[(4,5,7-trifluoro-1,3-benzothiazol-2-yl)methylcarbamoyl]phenoxy]acetic acid

SMILES c1cc(cc(c1C(=O)NCc2nc3c(c(cc(c3s2)F)F)F)OCC(=O)O)F

Canonical_SMILES OC(=O)COc1cc(F)ccc1C(=O)NCc1sc2c(n1)c(F)c(cc2F)F

InChI 1/C17H10F4N2O4S/c18-7-1-2-8(11(3-7)27-6-13(24)25)17(26)22-5-12-23-15-14(21)9(19)4-10(20)16(15)28-12/h1-4H,5-6H2,(H,22,26)(H,24,25)/f/h22,24H

InChI_3D 1S/C17H10F4N2O4S/c18-7-1-2-8(11(3-7)27-6-13(24)25)17(26)22-5-12-23-15-14(21)9(19)4-10(20)16(15)28-12/h1-4H,5-6H2,(H,22,26)(H,24,25)

AuxInfo 1/1/N:2,1,3,4,16,17,8,5,9,10,7,13,15,11,6,12,14,24,25,26,27,19,18,21,22,20,23,28/E:(24,25)/F:2,1,3,4,16,17,8,5,9,10,7,13,15,11,6,12,14,24,25,26,27,19,18,22,21,20,23,28/rA:38nCCCCCCCCCCCCCCCCCNNOOOOFFFFSHHHHHHHHHH/rB:d1;;;s1;;s3d5;s2d3;d4;s4;d6s9;s6d10;;s5;;s13;s15;s6d13;s14s16;d14;d15;s15;s7s17;s8;s9;s10;s11;s12s13;s1;s2;s3;s4;s16;s16;s17;s17;s19;s22;/rC:7.2832,2.2361,0;8.2884,2.2361,0;8.2885,.5011,0;0,1.0058,0;6.7857,1.3685,0;1.736,-.0012,0;7.2833,.5011,0;8.7961,1.3686,0;;.868,1.5138,0;.868,-.4978,0;1.736,1.0058,0;3.2858,.5023,0;5.7857,1.3685,0;7.7797,-2.0977,0;4.2858,.5024,0;7.2809,-1.231,0;2.6938,-.3125,0;5.2858,.5024,0;5.2857,2.2345,0;7.2785,-2.963,0;8.7797,-2.0991,0;6.7821,-.3643,0;9.7961,1.3687,0;-.8653,-.5013,0;.868,2.5138,0;.8675,-1.4978,0;2.6938,1.3169,0;7.0325,2.6687,0;8.5371,2.6699,0;8.5372,.0674,0;-.4337,1.2545,0;4.2858,1.0024,0;4.2858,.0024,0;6.8475,-1.4804,0;7.7142,-.9816,0;5.5358,.0694,0;9.0291,-2.5325,0;

Duplicates DB02834

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02834.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02834.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02834.sdf

Formula	C₁₇H₁₀F₄N₂O₄S
MW	414.34
InChIKey	ZCAGEXZTORJQDZ-VVKINWOJNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	38
Number_Heavy_Atoms	28
Number_Rings	3
Number_Bonds	40
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2.92
logP	3.637
PSA	116.76
MR	90.006
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-254.10158
PM7_Total_Energy_ev	-5814.79925
PM7_Electronic_Energy_ev	-39917.52368
PM7_Dipole_Debye	1.29184
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.59
PM7_LUMO_Energy_ev	-1.807
PM7_COSMO_Area_square_ang	348.69
PM7_COSMO_Volue_cubic_ang	412.34
PM7_Electron_Affinity_ev	1.807
PM7_Ionization_Energy_ev	9.59
PM7_Energy_Gap_ev	7.783
PM7_Global_Hardness_ev	3.8915
PM7_Global_Softness_ev	0.2569703199280483
PM7_Chemical_Potential_ev	-5.6985
PM7_Electronigativity_ev	5.6985
PM7_Back_Donation_Energy_ev	-0.972875
PM7_Electrophilicity_ev	4.17228604008737
OPENEYE_Name	2-[5-fluoro-2-[(4,5,7-trifluoro-1,3-benzothiazol-2-yl)methylcarbamoyl]phenoxy]acetic acid
SMILES	c1cc(cc(c1C(=O)NCc2nc3c(c(cc(c3s2)F)F)F)OCC(=O)O)F
Canonical_SMILES	OC(=O)COc1cc(F)ccc1C(=O)NCc1sc2c(n1)c(F)c(cc2F)F
InChI	1/C17H10F4N2O4S/c18-7-1-2-8(11(3-7)27-6-13(24)25)17(26)22-5-12-23-15-14(21)9(19)4-10(20)16(15)28-12/h1-4H,5-6H2,(H,22,26)(H,24,25)/f/h22,24H
InChI_3D	1S/C17H10F4N2O4S/c18-7-1-2-8(11(3-7)27-6-13(24)25)17(26)22-5-12-23-15-14(21)9(19)4-10(20)16(15)28-12/h1-4H,5-6H2,(H,22,26)(H,24,25)
AuxInfo	1/1/N:2,1,3,4,16,17,8,5,9,10,7,13,15,11,6,12,14,24,25,26,27,19,18,21,22,20,23,28/E:(24,25)/F:2,1,3,4,16,17,8,5,9,10,7,13,15,11,6,12,14,24,25,26,27,19,18,22,21,20,23,28/rA:38nCCCCCCCCCCCCCCCCCNNOOOOFFFFSHHHHHHHHHH/rB:d1;;;s1;;s3d5;s2d3;d4;s4;d6s9;s6d10;;s5;;s13;s15;s6d13;s14s16;d14;d15;s15;s7s17;s8;s9;s10;s11;s12s13;s1;s2;s3;s4;s16;s16;s17;s17;s19;s22;/rC:7.2832,2.2361,0;8.2884,2.2361,0;8.2885,.5011,0;0,1.0058,0;6.7857,1.3685,0;1.736,-.0012,0;7.2833,.5011,0;8.7961,1.3686,0;;.868,1.5138,0;.868,-.4978,0;1.736,1.0058,0;3.2858,.5023,0;5.7857,1.3685,0;7.7797,-2.0977,0;4.2858,.5024,0;7.2809,-1.231,0;2.6938,-.3125,0;5.2858,.5024,0;5.2857,2.2345,0;7.2785,-2.963,0;8.7797,-2.0991,0;6.7821,-.3643,0;9.7961,1.3687,0;-.8653,-.5013,0;.868,2.5138,0;.8675,-1.4978,0;2.6938,1.3169,0;7.0325,2.6687,0;8.5371,2.6699,0;8.5372,.0674,0;-.4337,1.2545,0;4.2858,1.0024,0;4.2858,.0024,0;6.8475,-1.4804,0;7.7142,-.9816,0;5.5358,.0694,0;9.0291,-2.5325,0;
Duplicates	DB02834
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02834.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02834.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02834.sdf