CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5186310_p7 (2528157)

Formula C₁₉H₁₉F₃N₃O₂S

MW 410.44

InChIKey SHTBPXACWUMGOC-HAXSLDKANA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 47

Number_Heavy_Atoms 28

Number_Rings 4

Number_Bonds 50

Rotat_Bonds 4

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 3

logP 5.0534

PSA 67.3

MR 108.355

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 12.42849

PM7_Total_Energy_ev -5305.39096

PM7_Electronic_Energy_ev -41197.47759

PM7_Dipole_Debye 25.35274

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.472

PM7_LUMO_Energy_ev -3.825

PM7_COSMO_Area_square_ang 367.97

PM7_COSMO_Volue_cubic_ang 444.31

PM7_Electron_Affinity_ev 3.825

PM7_Ionization_Energy_ev 11.472

PM7_Energy_Gap_ev 7.647

PM7_Global_Hardness_ev 3.8235

PM7_Global_Softness_ev 0.2615404733882568

PM7_Chemical_Potential_ev -7.6485

PM7_Electronigativity_ev 7.6485

PM7_Back_Donation_Energy_ev -0.955875

PM7_Electrophilicity_ev 7.650000294233033

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

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

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

InChI 1/C19H18F3N3O2S/c20-13-3-1-4-14(11-13)28(26,27)25-12-15(19(21)22)18-16(5-2-6-17(18)25)24-9-7-23-8-10-24/h1-6,11-12,19,23H,7-10H2/p+1/fC19H19F3N3O2S/h23H/q+1

InChI_3D 1S/C19H18F3N3O2S/c20-13-3-1-4-14(11-13)28(26,27)25-12-15(19(21)22)18-16(5-2-6-17(18)25)24-9-7-23-8-10-24/h1-6,11-12,19,23H,7-10H2/p+1

AuxInfo 1/1/N:2,1,5,6,4,3,15,16,17,18,7,8,13,14,10,12,11,9,19,25,26,27,21,22,20,23,24,28/E:(7,8)(9,10)(21,22)(26,27)/F:m/E:m/CRV:28.6/rA:47nCCCCCCCCCCCCCCCCCCCNN+NOOFFFSHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;;;;d8s9;s3d9;d4s9;s5d7;d6s7;;;s15;s16;s10;s8s11;s15s16;s12s17s18;;;s13;s19;s19;s14s20d23d24;s1;s2;s3;s4;s5;s6;s7;s8;s15;s15;s16;s16;s17;s17;s18;s18;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;3.0028,-1.2636,0;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;3.9538,-.9546,0;3.3117,-2.2146,0;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;2.5272,-1.4181,0;1.188,-4.6406,0;.5437,-4.6402,0;

Duplicates CHEMBL5186310_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186310_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186310_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186310_p7.sdf

Formula	C₁₉H₁₉F₃N₃O₂S
MW	410.44
InChIKey	SHTBPXACWUMGOC-HAXSLDKANA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	47
Number_Heavy_Atoms	28
Number_Rings	4
Number_Bonds	50
Rotat_Bonds	4
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	3
logP	5.0534
PSA	67.3
MR	108.355
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	12.42849
PM7_Total_Energy_ev	-5305.39096
PM7_Electronic_Energy_ev	-41197.47759
PM7_Dipole_Debye	25.35274
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.472
PM7_LUMO_Energy_ev	-3.825
PM7_COSMO_Area_square_ang	367.97
PM7_COSMO_Volue_cubic_ang	444.31
PM7_Electron_Affinity_ev	3.825
PM7_Ionization_Energy_ev	11.472
PM7_Energy_Gap_ev	7.647
PM7_Global_Hardness_ev	3.8235
PM7_Global_Softness_ev	0.2615404733882568
PM7_Chemical_Potential_ev	-7.6485
PM7_Electronigativity_ev	7.6485
PM7_Back_Donation_Energy_ev	-0.955875
PM7_Electrophilicity_ev	7.650000294233033
OPENEYE_Name	3-(difluoromethyl)-1-(3-fluorophenyl)sulfonyl-4-piperazin-4-ium-1-yl-indole
SMILES	c1cc2c(c(cn2S(=O)(=O)c3cccc(c3)F)C(F)F)c(c1)N4CC[NH2+]CC4
Canonical_SMILES	Fc1cccc(c1)S(=O)(=O)n1cc(c2c1cccc2N1CC[NH2+]CC1)C(F)F
InChI	1/C19H18F3N3O2S/c20-13-3-1-4-14(11-13)28(26,27)25-12-15(19(21)22)18-16(5-2-6-17(18)25)24-9-7-23-8-10-24/h1-6,11-12,19,23H,7-10H2/p+1/fC19H19F3N3O2S/h23H/q+1
InChI_3D	1S/C19H18F3N3O2S/c20-13-3-1-4-14(11-13)28(26,27)25-12-15(19(21)22)18-16(5-2-6-17(18)25)24-9-7-23-8-10-24/h1-6,11-12,19,23H,7-10H2/p+1
AuxInfo	1/1/N:2,1,5,6,4,3,15,16,17,18,7,8,13,14,10,12,11,9,19,25,26,27,21,22,20,23,24,28/E:(7,8)(9,10)(21,22)(26,27)/F:m/E:m/CRV:28.6/rA:47nCCCCCCCCCCCCCCCCCCCNN+NOOFFFSHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;;;;d8s9;s3d9;d4s9;s5d7;d6s7;;;s15;s16;s10;s8s11;s15s16;s12s17s18;;;s13;s19;s19;s14s20d23d24;s1;s2;s3;s4;s5;s6;s7;s8;s15;s15;s16;s16;s17;s17;s18;s18;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;3.0028,-1.2636,0;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;3.9538,-.9546,0;3.3117,-2.2146,0;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;2.5272,-1.4181,0;1.188,-4.6406,0;.5437,-4.6402,0;
Duplicates	CHEMBL5186310_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186310_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186310_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186310_p7.sdf