CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI192642_p7 (106208)

Formula C₁₇H₂₁FN₃O₂S

MW 350.43

InChIKey YWCAJJSOOGTLCC-IYBBRFMPNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 45

Number_Heavy_Atoms 24

Number_Rings 3

Number_Bonds 47

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.22

logP 3.7492

PSA 62.23

MR 100.736

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 90.14049

PM7_Total_Energy_ev -4155.56312

PM7_Electronic_Energy_ev -31204.64924

PM7_Dipole_Debye 28.98655

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.205

PM7_LUMO_Energy_ev -4.191

PM7_COSMO_Area_square_ang 345.1

PM7_COSMO_Volue_cubic_ang 411.79

PM7_Electron_Affinity_ev 4.191

PM7_Ionization_Energy_ev 11.205

PM7_Energy_Gap_ev 7.014

PM7_Global_Hardness_ev 3.507

PM7_Global_Softness_ev 0.285143997718848

PM7_Chemical_Potential_ev -7.698

PM7_Electronigativity_ev 7.698

PM7_Back_Donation_Energy_ev -0.87675

PM7_Electrophilicity_ev 8.448703165098374

OPENEYE_Name 4-fluoro-~{N}-[4-(4-methylpiperazin-4-ium-1-yl)phenyl]benzenesulfonamide

SMILES c1cc(ccc1N2CC[NH+](CC2)C)NS(=O)(=O)c3ccc(cc3)F

Canonical_SMILES Fc1ccc(cc1)S(=O)(=O)Nc1ccc(cc1)N1CC[NH+](CC1)C

InChI 1/C17H20FN3O2S/c1-20-10-12-21(13-11-20)16-6-4-15(5-7-16)19-24(22,23)17-8-2-14(18)3-9-17/h2-9,19H,10-13H2,1H3/p+1/fC17H21FN3O2S/h20H/q+1

InChI_3D 1S/C17H20FN3O2S/c1-20-10-12-21(13-11-20)16-6-4-15(5-7-16)19-24(22,23)17-8-2-14(18)3-9-17/h2-9,19H,10-13H2,1H3/p+1

AuxInfo 1/1/N:17,5,6,3,4,1,2,7,8,15,16,13,14,11,10,9,12,23,20,19,18,21,22,24/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(22,23)/F:m/E:m/CRV:24.6/rA:45nCCCCCCCCCCCCCCCCCNN+NOOFSHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;d5;s6;s1d2;s3d4;s5d6;s7d8;;;s13;s14;;s9s13s14;s15s16s17;s10;;;s11;s12s20d21d22;s1;s2;s3;s4;s5;s6;s7;s8;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s17;s20;s19;/rC:1.7349,-1.9951,0;-.0001,-1.9951,0;1.7349,-3.0003,0;-.0001,-3.0003,0;3.4759,-7.7657,0;4.3434,-6.2632,0;2.6054,-7.2631,0;3.4729,-5.7606,0;.8674,-1.4976,0;.8674,-3.508,0;4.3405,-7.2632,0;2.5994,-6.258,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;-.2601,2.851,0;.8674,-.4976,0;.8674,1.5126,0;.8674,-5.258,0;1.2334,-6.624,0;2.2334,-4.892,0;5.2065,-7.7632,0;1.7334,-5.758,0;2.1675,-1.7445,0;-.4328,-1.7445,0;2.1686,-3.249,0;-.4338,-3.249,0;3.4766,-8.2657,0;4.7768,-6.0138,0;2.1731,-7.5144,0;3.4744,-5.2606,0;-.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;.1223,3.1731,0;-.6425,2.5289,0;-.5822,3.2334,0;.4344,-5.508,0;1.1895,1.895,0;

Duplicates ChEBI192642_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192642_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192642_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192642_p7.sdf

Formula	C₁₇H₂₁FN₃O₂S
MW	350.43
InChIKey	YWCAJJSOOGTLCC-IYBBRFMPNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	45
Number_Heavy_Atoms	24
Number_Rings	3
Number_Bonds	47
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.22
logP	3.7492
PSA	62.23
MR	100.736
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	90.14049
PM7_Total_Energy_ev	-4155.56312
PM7_Electronic_Energy_ev	-31204.64924
PM7_Dipole_Debye	28.98655
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.205
PM7_LUMO_Energy_ev	-4.191
PM7_COSMO_Area_square_ang	345.1
PM7_COSMO_Volue_cubic_ang	411.79
PM7_Electron_Affinity_ev	4.191
PM7_Ionization_Energy_ev	11.205
PM7_Energy_Gap_ev	7.014
PM7_Global_Hardness_ev	3.507
PM7_Global_Softness_ev	0.285143997718848
PM7_Chemical_Potential_ev	-7.698
PM7_Electronigativity_ev	7.698
PM7_Back_Donation_Energy_ev	-0.87675
PM7_Electrophilicity_ev	8.448703165098374
OPENEYE_Name	4-fluoro-~{N}-[4-(4-methylpiperazin-4-ium-1-yl)phenyl]benzenesulfonamide
SMILES	c1cc(ccc1N2CC[NH+](CC2)C)NS(=O)(=O)c3ccc(cc3)F
Canonical_SMILES	Fc1ccc(cc1)S(=O)(=O)Nc1ccc(cc1)N1CC[NH+](CC1)C
InChI	1/C17H20FN3O2S/c1-20-10-12-21(13-11-20)16-6-4-15(5-7-16)19-24(22,23)17-8-2-14(18)3-9-17/h2-9,19H,10-13H2,1H3/p+1/fC17H21FN3O2S/h20H/q+1
InChI_3D	1S/C17H20FN3O2S/c1-20-10-12-21(13-11-20)16-6-4-15(5-7-16)19-24(22,23)17-8-2-14(18)3-9-17/h2-9,19H,10-13H2,1H3/p+1
AuxInfo	1/1/N:17,5,6,3,4,1,2,7,8,15,16,13,14,11,10,9,12,23,20,19,18,21,22,24/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(22,23)/F:m/E:m/CRV:24.6/rA:45nCCCCCCCCCCCCCCCCCNN+NOOFSHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;d5;s6;s1d2;s3d4;s5d6;s7d8;;;s13;s14;;s9s13s14;s15s16s17;s10;;;s11;s12s20d21d22;s1;s2;s3;s4;s5;s6;s7;s8;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s17;s20;s19;/rC:1.7349,-1.9951,0;-.0001,-1.9951,0;1.7349,-3.0003,0;-.0001,-3.0003,0;3.4759,-7.7657,0;4.3434,-6.2632,0;2.6054,-7.2631,0;3.4729,-5.7606,0;.8674,-1.4976,0;.8674,-3.508,0;4.3405,-7.2632,0;2.5994,-6.258,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;-.2601,2.851,0;.8674,-.4976,0;.8674,1.5126,0;.8674,-5.258,0;1.2334,-6.624,0;2.2334,-4.892,0;5.2065,-7.7632,0;1.7334,-5.758,0;2.1675,-1.7445,0;-.4328,-1.7445,0;2.1686,-3.249,0;-.4338,-3.249,0;3.4766,-8.2657,0;4.7768,-6.0138,0;2.1731,-7.5144,0;3.4744,-5.2606,0;-.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;.1223,3.1731,0;-.6425,2.5289,0;-.5822,3.2334,0;.4344,-5.508,0;1.1895,1.895,0;
Duplicates	ChEBI192642_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192642_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192642_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192642_p7.sdf