CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5196479_p7 (2539270)

Formula C₁₉H₂₁FN₃O₂S

MW 374.45

InChIKey WNVUJIGLZPUJGJ-IQNVMOJENA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 47

Number_Heavy_Atoms 26

Number_Rings 4

Number_Bonds 50

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.66

logP 4.4242

PSA 67.3

MR 108.253

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 104.17446

PM7_Total_Energy_ev -4401.0689

PM7_Electronic_Energy_ev -35101.97756

PM7_Dipole_Debye 27.89444

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.961

PM7_LUMO_Energy_ev -3.871

PM7_COSMO_Area_square_ang 358.94

PM7_COSMO_Volue_cubic_ang 431.03

PM7_Electron_Affinity_ev 3.871

PM7_Ionization_Energy_ev 10.961

PM7_Energy_Gap_ev 7.09

PM7_Global_Hardness_ev 3.545

PM7_Global_Softness_ev 0.2820874471086037

PM7_Chemical_Potential_ev -7.416

PM7_Electronigativity_ev 7.416

PM7_Back_Donation_Energy_ev -0.88625

PM7_Electrophilicity_ev 7.756989562764457

OPENEYE_Name 1-(3-fluorophenyl)sulfonyl-3-methyl-4-piperazin-4-ium-1-yl-indole

SMILES c1cc2c(c(cn2S(=O)(=O)c3cccc(c3)F)C)c(c1)N4CC[NH2+]CC4

Canonical_SMILES Fc1cccc(c1)S(=O)(=O)n1cc(c2c1cccc2N1CC[NH2+]CC1)C

InChI 1/C19H20FN3O2S/c1-14-13-23(26(24,25)16-5-2-4-15(20)12-16)18-7-3-6-17(19(14)18)22-10-8-21-9-11-22/h2-7,12-13,21H,8-11H2,1H3/p+1/fC19H21FN3O2S/h21H/q+1

InChI_3D 1S/C19H20FN3O2S/c1-14-13-23(26(24,25)16-5-2-4-15(20)12-16)18-7-3-6-17(19(14)18)22-10-8-21-9-11-22/h2-7,12-13,21H,8-11H2,1H3/p+1

AuxInfo 1/1/N:19,2,1,5,6,4,3,15,16,17,18,7,8,10,13,14,12,11,9,25,21,22,20,23,24,26/E:(8,9)(10,11)(24,25)/F:m/E:m/CRV:26.6/rA:47nCCCCCCCCCCCCCCCCCCCNN+NOOFSHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;;;;d8s9;s3d9;d4s9;s5d7;d6s7;;;s15;s16;s10;s8s11;s15s16;s12s17s18;;;s13;s14s20d23d24;s1;s2;s3;s4;s5;s6;s7;s8;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s19;s21;s21;/rC:0,1.0058,0;4.6044,4.3898,0;.868,1.5138,0;;3.933,5.131,0;4.2937,3.4338,0;2.6436,3.9699,0;3.2858,.5023,0;1.736,-.0012,0;2.6938,-.3125,0;1.736,1.0058,0;.868,-.4978,0;2.9543,4.9259,0;3.3118,3.219,0;1.7337,-3.751,0;-.0011,-3.75,0;1.7342,-2.7459,0;-.0006,-2.7449,0;3.2345,-1.9769,0;2.6938,1.3169,0;.866,-4.258,0;.8671,-2.2478,0;3.9539,1.959,0;2.0517,2.577,0;2.2862,5.67,0;3.0028,2.268,0;-.4337,1.2545,0;5.0933,4.4945,0;.868,2.0138,0;-.4327,-.2506,0;4.0875,5.6066,0;4.6294,3.0632,0;2.1543,3.8674,0;3.7858,.5023,0;2.226,-3.6634,0;1.9063,-4.2202,0;-.1742,-4.2191,0;-.4933,-3.662,0;1.9046,-2.2758,0;2.2267,-2.8325,0;-.4931,-2.8311,0;-.1705,-2.2747,0;3.71,-1.8224,0;2.759,-2.1314,0;3.389,-2.4524,0;1.188,-4.6406,0;.5437,-4.6402,0;

Duplicates CHEMBL5196479_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196479_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196479_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196479_p7.sdf

Formula	C₁₉H₂₁FN₃O₂S
MW	374.45
InChIKey	WNVUJIGLZPUJGJ-IQNVMOJENA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	47
Number_Heavy_Atoms	26
Number_Rings	4
Number_Bonds	50
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.66
logP	4.4242
PSA	67.3
MR	108.253
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	104.17446
PM7_Total_Energy_ev	-4401.0689
PM7_Electronic_Energy_ev	-35101.97756
PM7_Dipole_Debye	27.89444
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.961
PM7_LUMO_Energy_ev	-3.871
PM7_COSMO_Area_square_ang	358.94
PM7_COSMO_Volue_cubic_ang	431.03
PM7_Electron_Affinity_ev	3.871
PM7_Ionization_Energy_ev	10.961
PM7_Energy_Gap_ev	7.09
PM7_Global_Hardness_ev	3.545
PM7_Global_Softness_ev	0.2820874471086037
PM7_Chemical_Potential_ev	-7.416
PM7_Electronigativity_ev	7.416
PM7_Back_Donation_Energy_ev	-0.88625
PM7_Electrophilicity_ev	7.756989562764457
OPENEYE_Name	1-(3-fluorophenyl)sulfonyl-3-methyl-4-piperazin-4-ium-1-yl-indole
SMILES	c1cc2c(c(cn2S(=O)(=O)c3cccc(c3)F)C)c(c1)N4CC[NH2+]CC4
Canonical_SMILES	Fc1cccc(c1)S(=O)(=O)n1cc(c2c1cccc2N1CC[NH2+]CC1)C
InChI	1/C19H20FN3O2S/c1-14-13-23(26(24,25)16-5-2-4-15(20)12-16)18-7-3-6-17(19(14)18)22-10-8-21-9-11-22/h2-7,12-13,21H,8-11H2,1H3/p+1/fC19H21FN3O2S/h21H/q+1
InChI_3D	1S/C19H20FN3O2S/c1-14-13-23(26(24,25)16-5-2-4-15(20)12-16)18-7-3-6-17(19(14)18)22-10-8-21-9-11-22/h2-7,12-13,21H,8-11H2,1H3/p+1
AuxInfo	1/1/N:19,2,1,5,6,4,3,15,16,17,18,7,8,10,13,14,12,11,9,25,21,22,20,23,24,26/E:(8,9)(10,11)(24,25)/F:m/E:m/CRV:26.6/rA:47nCCCCCCCCCCCCCCCCCCCNN+NOOFSHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;;;;d8s9;s3d9;d4s9;s5d7;d6s7;;;s15;s16;s10;s8s11;s15s16;s12s17s18;;;s13;s14s20d23d24;s1;s2;s3;s4;s5;s6;s7;s8;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s19;s21;s21;/rC:0,1.0058,0;4.6044,4.3898,0;.868,1.5138,0;;3.933,5.131,0;4.2937,3.4338,0;2.6436,3.9699,0;3.2858,.5023,0;1.736,-.0012,0;2.6938,-.3125,0;1.736,1.0058,0;.868,-.4978,0;2.9543,4.9259,0;3.3118,3.219,0;1.7337,-3.751,0;-.0011,-3.75,0;1.7342,-2.7459,0;-.0006,-2.7449,0;3.2345,-1.9769,0;2.6938,1.3169,0;.866,-4.258,0;.8671,-2.2478,0;3.9539,1.959,0;2.0517,2.577,0;2.2862,5.67,0;3.0028,2.268,0;-.4337,1.2545,0;5.0933,4.4945,0;.868,2.0138,0;-.4327,-.2506,0;4.0875,5.6066,0;4.6294,3.0632,0;2.1543,3.8674,0;3.7858,.5023,0;2.226,-3.6634,0;1.9063,-4.2202,0;-.1742,-4.2191,0;-.4933,-3.662,0;1.9046,-2.2758,0;2.2267,-2.8325,0;-.4931,-2.8311,0;-.1705,-2.2747,0;3.71,-1.8224,0;2.759,-2.1314,0;3.389,-2.4524,0;1.188,-4.6406,0;.5437,-4.6402,0;
Duplicates	CHEMBL5196479_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196479_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196479_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196479_p7.sdf