CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI192642_p0 (106207)

Formula C₁₇H₂₀FN₃O₂S

MW 349.42

InChIKey YWCAJJSOOGTLCC-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 44

Number_Heavy_Atoms 24

Number_Rings 3

Number_Bonds 46

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.22

logP 3.535

PSA 61.03

MR 99.7737

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -57.17872

PM7_Total_Energy_ev -4148.62775

PM7_Electronic_Energy_ev -30841.25345

PM7_Dipole_Debye 6.77867

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.142

PM7_LUMO_Energy_ev -0.711

PM7_COSMO_Area_square_ang 342.25

PM7_COSMO_Volue_cubic_ang 407.1

PM7_Electron_Affinity_ev 0.711

PM7_Ionization_Energy_ev 8.142

PM7_Energy_Gap_ev 7.431

PM7_Global_Hardness_ev 3.7155

PM7_Global_Softness_ev 0.26914278024491994

PM7_Chemical_Potential_ev -4.4265

PM7_Electronigativity_ev 4.4265

PM7_Back_Donation_Energy_ev -0.928875

PM7_Electrophilicity_ev 2.636778663706096

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

SMILES c1cc(ccc1N2CCN(CC2)C)NS(=O)(=O)c3ccc(cc3)F

Canonical_SMILES CN1CCN(CC1)c1ccc(cc1)NS(=O)(=O)c1ccc(cc1)F

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

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

AuxInfo 1/0/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)/CRV:24.6/rA:44nCCCCCCCCCCCCCCCCCNNNOOFSHHHHHHHHHHHHHHHHHHHH/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;/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;.8674,2.5126,0;.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;.3674,2.5126,0;1.3674,2.5126,0;.8674,3.0126,0;.4344,-5.508,0;

Duplicates ChEBI192642_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192642_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192642_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192642_p0.sdf

Formula	C₁₇H₂₀FN₃O₂S
MW	349.42
InChIKey	YWCAJJSOOGTLCC-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	44
Number_Heavy_Atoms	24
Number_Rings	3
Number_Bonds	46
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.22
logP	3.535
PSA	61.03
MR	99.7737
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-57.17872
PM7_Total_Energy_ev	-4148.62775
PM7_Electronic_Energy_ev	-30841.25345
PM7_Dipole_Debye	6.77867
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.142
PM7_LUMO_Energy_ev	-0.711
PM7_COSMO_Area_square_ang	342.25
PM7_COSMO_Volue_cubic_ang	407.1
PM7_Electron_Affinity_ev	0.711
PM7_Ionization_Energy_ev	8.142
PM7_Energy_Gap_ev	7.431
PM7_Global_Hardness_ev	3.7155
PM7_Global_Softness_ev	0.26914278024491994
PM7_Chemical_Potential_ev	-4.4265
PM7_Electronigativity_ev	4.4265
PM7_Back_Donation_Energy_ev	-0.928875
PM7_Electrophilicity_ev	2.636778663706096
OPENEYE_Name	4-fluoro-~{N}-[4-(4-methylpiperazin-1-yl)phenyl]benzenesulfonamide
SMILES	c1cc(ccc1N2CCN(CC2)C)NS(=O)(=O)c3ccc(cc3)F
Canonical_SMILES	CN1CCN(CC1)c1ccc(cc1)NS(=O)(=O)c1ccc(cc1)F
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
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
AuxInfo	1/0/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)/CRV:24.6/rA:44nCCCCCCCCCCCCCCCCCNNNOOFSHHHHHHHHHHHHHHHHHHHH/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;/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;.8674,2.5126,0;.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;.3674,2.5126,0;1.3674,2.5126,0;.8674,3.0126,0;.4344,-5.508,0;
Duplicates	ChEBI192642_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192642_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192642_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192642_p0.sdf