CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5196479_p0 (2539269)

Formula C₁₉H₂₀FN₃O₂S

MW 373.45

InChIKey WNVUJIGLZPUJGJ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 46

Number_Heavy_Atoms 26

Number_Rings 4

Number_Bonds 49

Rotat_Bonds 3

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 2.66

logP 4.21

PSA 62.72

MR 107.291

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -38.77875

PM7_Total_Energy_ev -4393.94269

PM7_Electronic_Energy_ev -34728.91952

PM7_Dipole_Debye 5.261

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.323

PM7_LUMO_Energy_ev -1.077

PM7_COSMO_Area_square_ang 355.03

PM7_COSMO_Volue_cubic_ang 430.5

PM7_Electron_Affinity_ev 1.077

PM7_Ionization_Energy_ev 8.323

PM7_Energy_Gap_ev 7.246

PM7_Global_Hardness_ev 3.623

PM7_Global_Softness_ev 0.2760143527463428

PM7_Chemical_Potential_ev -4.7

PM7_Electronigativity_ev 4.7

PM7_Back_Donation_Energy_ev -0.90575

PM7_Electrophilicity_ev 3.0485785260833564

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

SMILES c1cc2c(c(cn2S(=O)(=O)c3cccc(c3)F)C)c(c1)N4CCNCC4

Canonical_SMILES Fc1cccc(c1)S(=O)(=O)n1cc(c2c1cccc2N1CCNCC1)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

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

AuxInfo 1/0/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)/CRV:26.6/rA:46nCCCCCCCCCCCCCCCCCCCNNNOOFSHHHHHHHHHHHHHHHHHHHH/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;/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;-.0011,-3.7599,0;1.7337,-3.7609,0;-.0006,-2.7548,0;1.7342,-2.7558,0;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;-.1715,-4.23,0;-.4935,-3.6733,0;2.2262,-3.6747,0;1.9036,-4.2311,0;-.4929,-2.8424,0;-.1732,-2.2856,0;1.9073,-2.2867,0;2.2264,-2.8438,0;3.71,-1.8224,0;2.759,-2.1314,0;3.389,-2.4524,0;.8658,-4.758,0;

Duplicates CHEMBL5196479_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196479_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196479_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196479_p0.sdf

Formula	C₁₉H₂₀FN₃O₂S
MW	373.45
InChIKey	WNVUJIGLZPUJGJ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	46
Number_Heavy_Atoms	26
Number_Rings	4
Number_Bonds	49
Rotat_Bonds	3
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	2.66
logP	4.21
PSA	62.72
MR	107.291
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-38.77875
PM7_Total_Energy_ev	-4393.94269
PM7_Electronic_Energy_ev	-34728.91952
PM7_Dipole_Debye	5.261
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.323
PM7_LUMO_Energy_ev	-1.077
PM7_COSMO_Area_square_ang	355.03
PM7_COSMO_Volue_cubic_ang	430.5
PM7_Electron_Affinity_ev	1.077
PM7_Ionization_Energy_ev	8.323
PM7_Energy_Gap_ev	7.246
PM7_Global_Hardness_ev	3.623
PM7_Global_Softness_ev	0.2760143527463428
PM7_Chemical_Potential_ev	-4.7
PM7_Electronigativity_ev	4.7
PM7_Back_Donation_Energy_ev	-0.90575
PM7_Electrophilicity_ev	3.0485785260833564
OPENEYE_Name	1-(3-fluorophenyl)sulfonyl-3-methyl-4-piperazin-1-yl-indole
SMILES	c1cc2c(c(cn2S(=O)(=O)c3cccc(c3)F)C)c(c1)N4CCNCC4
Canonical_SMILES	Fc1cccc(c1)S(=O)(=O)n1cc(c2c1cccc2N1CCNCC1)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
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
AuxInfo	1/0/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)/CRV:26.6/rA:46nCCCCCCCCCCCCCCCCCCCNNNOOFSHHHHHHHHHHHHHHHHHHHH/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;/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;-.0011,-3.7599,0;1.7337,-3.7609,0;-.0006,-2.7548,0;1.7342,-2.7558,0;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;-.1715,-4.23,0;-.4935,-3.6733,0;2.2262,-3.6747,0;1.9036,-4.2311,0;-.4929,-2.8424,0;-.1732,-2.2856,0;1.9073,-2.2867,0;2.2264,-2.8438,0;3.71,-1.8224,0;2.759,-2.1314,0;3.389,-2.4524,0;.8658,-4.758,0;
Duplicates	CHEMBL5196479_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196479_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196479_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196479_p0.sdf