CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07692 (7170)

Formula C₁₈H₁₈F₂N₂O₆S₂

MW 460.47

InChIKey SHWNKRPMUBFWKE-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 48

Number_Heavy_Atoms 30

Number_Rings 4

Number_Bonds 51

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 8

HB_Donor 0

HB_Acceptor 4

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 1.63

logP 3.4686

PSA 109.98

MR 108.866

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -249.91703

PM7_Total_Energy_ev -5881.38003

PM7_Electronic_Energy_ev -46061.53255

PM7_Dipole_Debye 0.94171

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.321

PM7_LUMO_Energy_ev -1.25

PM7_COSMO_Area_square_ang 387.83

PM7_COSMO_Volue_cubic_ang 461.04

PM7_Electron_Affinity_ev 1.25

PM7_Ionization_Energy_ev 9.321

PM7_Energy_Gap_ev 8.071

PM7_Global_Hardness_ev 4.0355

PM7_Global_Softness_ev 0.24780076818238136

PM7_Chemical_Potential_ev -5.2855

PM7_Electronigativity_ev 5.2855

PM7_Back_Donation_Energy_ev -1.008875

PM7_Electrophilicity_ev 3.4613443501424856

OPENEYE_Name 1-(2,6-difluorophenyl)sulfonyl-4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazine

SMILES c1cc(c(c(c1)F)S(=O)(=O)N2CCN(CC2)S(=O)(=O)c3ccc4c(c3)OCCO4)F

Canonical_SMILES Fc1cccc(c1S(=O)(=O)N1CCN(CC1)S(=O)(=O)c1ccc2c(c1)OCCO2)F

InChI 1/C18H18F2N2O6S2/c19-14-2-1-3-15(20)18(14)30(25,26)22-8-6-21(7-9-22)29(23,24)13-4-5-16-17(12-13)28-11-10-27-16/h1-5,12H,6-11H2

InChI_3D 1S/C18H18F2N2O6S2/c19-14-2-1-3-15(20)18(14)30(25,26)22-8-6-21(7-9-22)29(23,24)13-4-5-16-17(12-13)28-11-10-27-16/h1-5,12H,6-11H2

AuxInfo 1/0/N:1,3,4,5,2,13,14,15,16,17,18,6,11,9,10,7,8,12,27,28,19,20,21,22,23,24,25,26,29,30/E:(2,3)(6,7)(8,9)(14,15)(19,20)(23,24)(25,26)/CRV:29.6,30.6/rA:48nCCCCCCCCCCCCCCCCCCNNOOOOOOFFSSHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;;s2;s6d7;s3;d4;s5d6;d9s10;;;s13;s14;;s17;s13s14;s15s16;;;;;s7s17;s8s18;s9;s10;s11s19d21d22;s12s20d23d24;s1;s2;s3;s4;s5;s6;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;/rC:.8674,5.523,0;1.742,-4.0072,0;1.7349,5.0255,0;-.0001,5.0255,0;1.7376,-3.0017,0;.0016,-2.9991,0;.8676,-4.5037,0;-.0033,-4.0007,0;1.7349,4.0203,0;-.0001,4.0203,0;.8674,-2.4976,0;.8674,3.5126,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;-.0015,-6.0085,0;-.8724,-5.5055,0;.8674,-.4976,0;.8674,1.5126,0;-.1326,-1.4976,0;1.8674,-1.4976,0;1.8674,2.5126,0;-.1326,2.5126,0;.8723,-5.5065,0;-.8694,-4.5006,0;2.6024,3.5229,0;-.8676,3.5229,0;.8674,-1.4976,0;.8674,2.5126,0;.8674,6.023,0;2.1747,-4.2578,0;2.1676,5.2761,0;-.4327,5.2761,0;2.1703,-2.7511,0;-.4309,-2.7483,0;-.1701,-.4702,0;-.4925,.0864,0;2.2273,.0864,0;1.9049,-.4702,0;-.4922,.9173,0;-.1728,1.4743,0;1.9076,1.4743,0;2.227,.9173,0;.3193,-6.392,0;-.3232,-6.3912,0;-1.0439,-5.9752,0;-1.3646,-5.4177,0;

Duplicates DB07692

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07692.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07692.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07692.sdf

Formula	C₁₈H₁₈F₂N₂O₆S₂
MW	460.47
InChIKey	SHWNKRPMUBFWKE-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	48
Number_Heavy_Atoms	30
Number_Rings	4
Number_Bonds	51
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	8
HB_Donor	0
HB_Acceptor	4
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	1.63
logP	3.4686
PSA	109.98
MR	108.866
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-249.91703
PM7_Total_Energy_ev	-5881.38003
PM7_Electronic_Energy_ev	-46061.53255
PM7_Dipole_Debye	0.94171
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.321
PM7_LUMO_Energy_ev	-1.25
PM7_COSMO_Area_square_ang	387.83
PM7_COSMO_Volue_cubic_ang	461.04
PM7_Electron_Affinity_ev	1.25
PM7_Ionization_Energy_ev	9.321
PM7_Energy_Gap_ev	8.071
PM7_Global_Hardness_ev	4.0355
PM7_Global_Softness_ev	0.24780076818238136
PM7_Chemical_Potential_ev	-5.2855
PM7_Electronigativity_ev	5.2855
PM7_Back_Donation_Energy_ev	-1.008875
PM7_Electrophilicity_ev	3.4613443501424856
OPENEYE_Name	1-(2,6-difluorophenyl)sulfonyl-4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazine
SMILES	c1cc(c(c(c1)F)S(=O)(=O)N2CCN(CC2)S(=O)(=O)c3ccc4c(c3)OCCO4)F
Canonical_SMILES	Fc1cccc(c1S(=O)(=O)N1CCN(CC1)S(=O)(=O)c1ccc2c(c1)OCCO2)F
InChI	1/C18H18F2N2O6S2/c19-14-2-1-3-15(20)18(14)30(25,26)22-8-6-21(7-9-22)29(23,24)13-4-5-16-17(12-13)28-11-10-27-16/h1-5,12H,6-11H2
InChI_3D	1S/C18H18F2N2O6S2/c19-14-2-1-3-15(20)18(14)30(25,26)22-8-6-21(7-9-22)29(23,24)13-4-5-16-17(12-13)28-11-10-27-16/h1-5,12H,6-11H2
AuxInfo	1/0/N:1,3,4,5,2,13,14,15,16,17,18,6,11,9,10,7,8,12,27,28,19,20,21,22,23,24,25,26,29,30/E:(2,3)(6,7)(8,9)(14,15)(19,20)(23,24)(25,26)/CRV:29.6,30.6/rA:48nCCCCCCCCCCCCCCCCCCNNOOOOOOFFSSHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;;s2;s6d7;s3;d4;s5d6;d9s10;;;s13;s14;;s17;s13s14;s15s16;;;;;s7s17;s8s18;s9;s10;s11s19d21d22;s12s20d23d24;s1;s2;s3;s4;s5;s6;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;/rC:.8674,5.523,0;1.742,-4.0072,0;1.7349,5.0255,0;-.0001,5.0255,0;1.7376,-3.0017,0;.0016,-2.9991,0;.8676,-4.5037,0;-.0033,-4.0007,0;1.7349,4.0203,0;-.0001,4.0203,0;.8674,-2.4976,0;.8674,3.5126,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;-.0015,-6.0085,0;-.8724,-5.5055,0;.8674,-.4976,0;.8674,1.5126,0;-.1326,-1.4976,0;1.8674,-1.4976,0;1.8674,2.5126,0;-.1326,2.5126,0;.8723,-5.5065,0;-.8694,-4.5006,0;2.6024,3.5229,0;-.8676,3.5229,0;.8674,-1.4976,0;.8674,2.5126,0;.8674,6.023,0;2.1747,-4.2578,0;2.1676,5.2761,0;-.4327,5.2761,0;2.1703,-2.7511,0;-.4309,-2.7483,0;-.1701,-.4702,0;-.4925,.0864,0;2.2273,.0864,0;1.9049,-.4702,0;-.4922,.9173,0;-.1728,1.4743,0;1.9076,1.4743,0;2.227,.9173,0;.3193,-6.392,0;-.3232,-6.3912,0;-1.0439,-5.9752,0;-1.3646,-5.4177,0;
Duplicates	DB07692
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07692.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07692.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07692.sdf