CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5186310_p0 (2528156)

Formula C₁₉H₁₈F₃N₃O₂S

MW 409.43

InChIKey SHTBPXACWUMGOC-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 46

Number_Heavy_Atoms 28

Number_Rings 4

Number_Bonds 49

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 3

logP 4.8392

PSA 62.72

MR 107.393

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -132.25521

PM7_Total_Energy_ev -5298.34046

PM7_Electronic_Energy_ev -40742.41561

PM7_Dipole_Debye 3.77238

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.586

PM7_LUMO_Energy_ev -1.245

PM7_COSMO_Area_square_ang 364.23

PM7_COSMO_Volue_cubic_ang 444.34

PM7_Electron_Affinity_ev 1.245

PM7_Ionization_Energy_ev 8.586

PM7_Energy_Gap_ev 7.341

PM7_Global_Hardness_ev 3.6705

PM7_Global_Softness_ev 0.27244244653316985

PM7_Chemical_Potential_ev -4.9155

PM7_Electronigativity_ev 4.9155

PM7_Back_Donation_Energy_ev -0.917625

PM7_Electrophilicity_ev 3.2913963015937884

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

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

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

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

AuxInfo 1/0/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)/CRV:28.6/rA:46nCCCCCCCCCCCCCCCCCCCNNNOOFFFSHHHHHHHHHHHHHHHHHH/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;/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;3.0028,-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;-.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;2.5272,-1.4181,0;.8658,-4.758,0;

Duplicates CHEMBL5186310_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186310_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186310_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186310_p0.sdf

Formula	C₁₉H₁₈F₃N₃O₂S
MW	409.43
InChIKey	SHTBPXACWUMGOC-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	46
Number_Heavy_Atoms	28
Number_Rings	4
Number_Bonds	49
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	3
logP	4.8392
PSA	62.72
MR	107.393
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-132.25521
PM7_Total_Energy_ev	-5298.34046
PM7_Electronic_Energy_ev	-40742.41561
PM7_Dipole_Debye	3.77238
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.586
PM7_LUMO_Energy_ev	-1.245
PM7_COSMO_Area_square_ang	364.23
PM7_COSMO_Volue_cubic_ang	444.34
PM7_Electron_Affinity_ev	1.245
PM7_Ionization_Energy_ev	8.586
PM7_Energy_Gap_ev	7.341
PM7_Global_Hardness_ev	3.6705
PM7_Global_Softness_ev	0.27244244653316985
PM7_Chemical_Potential_ev	-4.9155
PM7_Electronigativity_ev	4.9155
PM7_Back_Donation_Energy_ev	-0.917625
PM7_Electrophilicity_ev	3.2913963015937884
OPENEYE_Name	3-(difluoromethyl)-1-(3-fluorophenyl)sulfonyl-4-piperazin-1-yl-indole
SMILES	c1cc2c(c(cn2S(=O)(=O)c3cccc(c3)F)C(F)F)c(c1)N4CCNCC4
Canonical_SMILES	Fc1cccc(c1)S(=O)(=O)n1cc(c2c1cccc2N1CCNCC1)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
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
AuxInfo	1/0/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)/CRV:28.6/rA:46nCCCCCCCCCCCCCCCCCCCNNNOOFFFSHHHHHHHHHHHHHHHHHH/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;/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;3.0028,-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;-.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;2.5272,-1.4181,0;.8658,-4.758,0;
Duplicates	CHEMBL5186310_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186310_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186310_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186310_p0.sdf