CompChem-Database: compound details

CompChem-Database: details for selected entry

DB06945 (6276)

Formula C₁₉H₁₈F₃NO₆S

MW 445.41

InChIKey FOSWRYKPHVPIDJ-MPIMZMORNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 48

Number_Heavy_Atoms 30

Number_Rings 3

Number_Bonds 50

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 7

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 2.85

logP 4.7977

PSA 110.31

MR 97.8292

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -307.65902

PM7_Total_Energy_ev -6106.81053

PM7_Electronic_Energy_ev -46085.56101

PM7_Dipole_Debye 4.25619

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.045

PM7_LUMO_Energy_ev -1.235

PM7_COSMO_Area_square_ang 380.47

PM7_COSMO_Volue_cubic_ang 471.46

PM7_Electron_Affinity_ev 1.235

PM7_Ionization_Energy_ev 10.045

PM7_Energy_Gap_ev 8.81

PM7_Global_Hardness_ev 4.405

PM7_Global_Softness_ev 0.22701475595913734

PM7_Chemical_Potential_ev -5.64

PM7_Electronigativity_ev 5.64

PM7_Back_Donation_Energy_ev -1.10125

PM7_Electrophilicity_ev 3.6106242905788877

OPENEYE_Name 4-[4-[4-(trifluoromethyl)phenoxy]phenyl]sulfonyltetrahydropyran-4-carbohydroxamic acid

SMILES c1cc(ccc1C(F)(F)F)Oc2ccc(cc2)S(=O)(=O)C3(CCOCC3)C(=O)NO

Canonical_SMILES ONC(=O)C1(CCOCC1)S(=O)(=O)c1ccc(cc1)Oc1ccc(cc1)C(F)(F)F

InChI 1/C19H18F3NO6S/c20-19(21,22)13-1-3-14(4-2-13)29-15-5-7-16(8-6-15)30(26,27)18(17(24)23-25)9-11-28-12-10-18/h1-8,25H,9-12H2,(H,23,24)/f/h23H

InChI_3D 1S/C19H18F3NO6S/c20-19(21,22)13-1-3-14(4-2-13)29-15-5-7-16(8-6-15)30(26,27)18(17(24)23-25)9-11-28-12-10-18/h1-8,25H,9-12H2,(H,23,24)

AuxInfo 1/1/N:1,2,3,4,5,6,7,8,14,15,16,17,9,10,11,12,13,18,19,27,28,29,20,21,25,22,23,24,26,30/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(20,21,22)(26,27)/F:m/E:m/CRV:30.6/rA:48nCCCCCCCCCCCCCCCCCCCNOOOOOOFFFSHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;d5;s6;s1d2;s3d4;s5d6;s7d8;;;;s14;s15;s13s14s15;s9;s13;d13;;;s16s17;s20;s10s11;s19;s19;s19;s12s18d22d23;s1;s2;s3;s4;s5;s6;s7;s8;s14;s14;s15;s15;s16;s16;s17;s17;s20;s25;/rC:-6.7625,-2.9983,0;-7.0621,-4.7073,0;-5.7724,-3.1719,0;-6.072,-4.8809,0;-3.4021,-2.7112,0;-2.0719,-3.8252,0;-2.7567,-1.9406,0;-1.4265,-3.0545,0;-7.4023,-3.7669,0;-5.4222,-4.1141,0;-3.0564,-3.6496,0;-1.7656,-2.1083,0;1.1236,-1.3417,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;-8.3873,-3.5942,0;2.1086,-1.169,0;.7807,-2.281,0;-1.8902,-.6996,0;-.3569,-1.9837,0;0,2.0104,0;2.7506,-1.9356,0;-3.6984,-4.4163,0;-8.56,-4.5792,0;-8.2146,-2.6092,0;-9.3723,-3.4215,0;-1.1236,-1.3417,0;-6.9347,-2.5289,0;-7.3837,-5.0901,0;-5.4525,-2.7877,0;-5.902,-5.3511,0;-3.8947,-2.6256,0;-1.9011,-4.2951,0;-2.9295,-1.4714,0;-.9343,-3.1423,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;2.28,-.6993,0;3.2431,-1.8493,0;

Duplicates DB06945

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06945.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06945.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06945.sdf

Formula	C₁₉H₁₈F₃NO₆S
MW	445.41
InChIKey	FOSWRYKPHVPIDJ-MPIMZMORNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	48
Number_Heavy_Atoms	30
Number_Rings	3
Number_Bonds	50
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	7
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	2.85
logP	4.7977
PSA	110.31
MR	97.8292
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-307.65902
PM7_Total_Energy_ev	-6106.81053
PM7_Electronic_Energy_ev	-46085.56101
PM7_Dipole_Debye	4.25619
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.045
PM7_LUMO_Energy_ev	-1.235
PM7_COSMO_Area_square_ang	380.47
PM7_COSMO_Volue_cubic_ang	471.46
PM7_Electron_Affinity_ev	1.235
PM7_Ionization_Energy_ev	10.045
PM7_Energy_Gap_ev	8.81
PM7_Global_Hardness_ev	4.405
PM7_Global_Softness_ev	0.22701475595913734
PM7_Chemical_Potential_ev	-5.64
PM7_Electronigativity_ev	5.64
PM7_Back_Donation_Energy_ev	-1.10125
PM7_Electrophilicity_ev	3.6106242905788877
OPENEYE_Name	4-[4-[4-(trifluoromethyl)phenoxy]phenyl]sulfonyltetrahydropyran-4-carbohydroxamic acid
SMILES	c1cc(ccc1C(F)(F)F)Oc2ccc(cc2)S(=O)(=O)C3(CCOCC3)C(=O)NO
Canonical_SMILES	ONC(=O)C1(CCOCC1)S(=O)(=O)c1ccc(cc1)Oc1ccc(cc1)C(F)(F)F
InChI	1/C19H18F3NO6S/c20-19(21,22)13-1-3-14(4-2-13)29-15-5-7-16(8-6-15)30(26,27)18(17(24)23-25)9-11-28-12-10-18/h1-8,25H,9-12H2,(H,23,24)/f/h23H
InChI_3D	1S/C19H18F3NO6S/c20-19(21,22)13-1-3-14(4-2-13)29-15-5-7-16(8-6-15)30(26,27)18(17(24)23-25)9-11-28-12-10-18/h1-8,25H,9-12H2,(H,23,24)
AuxInfo	1/1/N:1,2,3,4,5,6,7,8,14,15,16,17,9,10,11,12,13,18,19,27,28,29,20,21,25,22,23,24,26,30/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(20,21,22)(26,27)/F:m/E:m/CRV:30.6/rA:48nCCCCCCCCCCCCCCCCCCCNOOOOOOFFFSHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;d5;s6;s1d2;s3d4;s5d6;s7d8;;;;s14;s15;s13s14s15;s9;s13;d13;;;s16s17;s20;s10s11;s19;s19;s19;s12s18d22d23;s1;s2;s3;s4;s5;s6;s7;s8;s14;s14;s15;s15;s16;s16;s17;s17;s20;s25;/rC:-6.7625,-2.9983,0;-7.0621,-4.7073,0;-5.7724,-3.1719,0;-6.072,-4.8809,0;-3.4021,-2.7112,0;-2.0719,-3.8252,0;-2.7567,-1.9406,0;-1.4265,-3.0545,0;-7.4023,-3.7669,0;-5.4222,-4.1141,0;-3.0564,-3.6496,0;-1.7656,-2.1083,0;1.1236,-1.3417,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;-8.3873,-3.5942,0;2.1086,-1.169,0;.7807,-2.281,0;-1.8902,-.6996,0;-.3569,-1.9837,0;0,2.0104,0;2.7506,-1.9356,0;-3.6984,-4.4163,0;-8.56,-4.5792,0;-8.2146,-2.6092,0;-9.3723,-3.4215,0;-1.1236,-1.3417,0;-6.9347,-2.5289,0;-7.3837,-5.0901,0;-5.4525,-2.7877,0;-5.902,-5.3511,0;-3.8947,-2.6256,0;-1.9011,-4.2951,0;-2.9295,-1.4714,0;-.9343,-3.1423,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;2.28,-.6993,0;3.2431,-1.8493,0;
Duplicates	DB06945
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06945.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06945.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06945.sdf