CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5185190_p0 (2526950)

Formula C₁₉H₁₈BrF₂N₃O₂S

MW 470.33

InChIKey WBPBBIBVCUJBLU-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 3.66

logP 5.4626

PSA 62.72

MR 115.135

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -76.8618

PM7_Total_Energy_ev -5054.87661

PM7_Electronic_Energy_ev -39666.52235

PM7_Dipole_Debye 7.44539

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.984

PM7_LUMO_Energy_ev -1.194

PM7_COSMO_Area_square_ang 380.96

PM7_COSMO_Volue_cubic_ang 464.23

PM7_Electron_Affinity_ev 1.194

PM7_Ionization_Energy_ev 7.984

PM7_Energy_Gap_ev 6.79

PM7_Global_Hardness_ev 3.395

PM7_Global_Softness_ev 0.29455081001472755

PM7_Chemical_Potential_ev -4.589

PM7_Electronigativity_ev 4.589

PM7_Back_Donation_Energy_ev -0.84875

PM7_Electrophilicity_ev 3.101461119293078

OPENEYE_Name 1-(2-bromophenyl)sulfonyl-3-(difluoromethyl)-5-piperazin-1-yl-indole

SMILES c1ccc(c(c1)S(=O)(=O)n2cc(c3c2ccc(c3)N4CCNCC4)C(F)F)Br

Canonical_SMILES FC(c1cn(c2c1cc(cc2)N1CCNCC1)S(=O)(=O)c1ccccc1Br)F

InChI 1/C19H18BrF2N3O2S/c20-16-3-1-2-4-18(16)28(26,27)25-12-15(19(21)22)14-11-13(5-6-17(14)25)24-9-7-23-8-10-24/h1-6,11-12,19,23H,7-10H2

InChI_3D 1S/C19H18BrF2N3O2S/c20-16-3-1-2-4-18(16)28(26,27)25-12-15(19(21)22)14-11-13(5-6-17(14)25)24-9-7-23-8-10-24/h1-6,11-12,19,23H,7-10H2

AuxInfo 1/0/N:2,1,6,5,4,3,15,16,17,18,7,8,12,9,10,14,11,13,19,28,25,26,21,22,20,23,24,27/E:(7,8)(9,10)(21,22)(26,27)/CRV:28.6/rA:46nCCCCCCCCCCCCCCCCCCCNNNOOFFSBrHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s1;s2;;;s7;d8s9;s3d9;s4d7;d5;d6s13;;;s15;s16;s10;s8s11;s15s16;s12s17s18;;;s19;s19;s13s20d23d24;s14;s1;s2;s3;s4;s5;s6;s7;s8;s15;s15;s16;s16;s17;s17;s18;s18;s19;s21;/rC:2.946,4.9151,0;3.9229,5.1288,0;.868,1.5138,0;0,1.0058,0;2.637,3.964,0;4.5977,4.3838,0;.868,-.4978,0;3.2858,.5023,0;1.736,-.0012,0;2.6938,-.3125,0;1.736,1.0058,0;;3.3118,3.219,0;4.2956,3.4251,0;-2.6089,-.5089,0;-1.7394,-2.01,0;-1.7392,-.0051,0;-.8697,-1.5062,0;3.0028,-1.2636,0;2.6938,1.3169,0;-2.6047,-1.5089,0;-.8653,-.5013,0;3.9539,1.959,0;2.0517,2.577,0;3.9538,-.9546,0;2.0517,-1.5725,0;3.0028,2.268,0;4.9669,2.684,0;2.6103,5.2857,0;4.0753,5.605,0;.868,2.0138,0;-.4337,1.2545,0;2.1481,3.8593,0;5.0862,4.4906,0;.8677,-.9978,0;3.7858,.5023,0;-3.1011,-.5973,0;-2.7811,-.0394,0;-1.4178,-2.3929,0;-2.0609,-2.3929,0;-2.0619,.3769,0;-1.4199,.3796,0;-.377,-1.4206,0;-.6989,-1.9761,0;3.1573,-1.7391,0;-3.0374,-1.7595,0;

Duplicates CHEMBL5185190_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185190_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185190_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185190_p0.sdf

Formula	C₁₉H₁₈BrF₂N₃O₂S
MW	470.33
InChIKey	WBPBBIBVCUJBLU-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	3.66
logP	5.4626
PSA	62.72
MR	115.135
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-76.8618
PM7_Total_Energy_ev	-5054.87661
PM7_Electronic_Energy_ev	-39666.52235
PM7_Dipole_Debye	7.44539
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.984
PM7_LUMO_Energy_ev	-1.194
PM7_COSMO_Area_square_ang	380.96
PM7_COSMO_Volue_cubic_ang	464.23
PM7_Electron_Affinity_ev	1.194
PM7_Ionization_Energy_ev	7.984
PM7_Energy_Gap_ev	6.79
PM7_Global_Hardness_ev	3.395
PM7_Global_Softness_ev	0.29455081001472755
PM7_Chemical_Potential_ev	-4.589
PM7_Electronigativity_ev	4.589
PM7_Back_Donation_Energy_ev	-0.84875
PM7_Electrophilicity_ev	3.101461119293078
OPENEYE_Name	1-(2-bromophenyl)sulfonyl-3-(difluoromethyl)-5-piperazin-1-yl-indole
SMILES	c1ccc(c(c1)S(=O)(=O)n2cc(c3c2ccc(c3)N4CCNCC4)C(F)F)Br
Canonical_SMILES	FC(c1cn(c2c1cc(cc2)N1CCNCC1)S(=O)(=O)c1ccccc1Br)F
InChI	1/C19H18BrF2N3O2S/c20-16-3-1-2-4-18(16)28(26,27)25-12-15(19(21)22)14-11-13(5-6-17(14)25)24-9-7-23-8-10-24/h1-6,11-12,19,23H,7-10H2
InChI_3D	1S/C19H18BrF2N3O2S/c20-16-3-1-2-4-18(16)28(26,27)25-12-15(19(21)22)14-11-13(5-6-17(14)25)24-9-7-23-8-10-24/h1-6,11-12,19,23H,7-10H2
AuxInfo	1/0/N:2,1,6,5,4,3,15,16,17,18,7,8,12,9,10,14,11,13,19,28,25,26,21,22,20,23,24,27/E:(7,8)(9,10)(21,22)(26,27)/CRV:28.6/rA:46nCCCCCCCCCCCCCCCCCCCNNNOOFFSBrHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s1;s2;;;s7;d8s9;s3d9;s4d7;d5;d6s13;;;s15;s16;s10;s8s11;s15s16;s12s17s18;;;s19;s19;s13s20d23d24;s14;s1;s2;s3;s4;s5;s6;s7;s8;s15;s15;s16;s16;s17;s17;s18;s18;s19;s21;/rC:2.946,4.9151,0;3.9229,5.1288,0;.868,1.5138,0;0,1.0058,0;2.637,3.964,0;4.5977,4.3838,0;.868,-.4978,0;3.2858,.5023,0;1.736,-.0012,0;2.6938,-.3125,0;1.736,1.0058,0;;3.3118,3.219,0;4.2956,3.4251,0;-2.6089,-.5089,0;-1.7394,-2.01,0;-1.7392,-.0051,0;-.8697,-1.5062,0;3.0028,-1.2636,0;2.6938,1.3169,0;-2.6047,-1.5089,0;-.8653,-.5013,0;3.9539,1.959,0;2.0517,2.577,0;3.9538,-.9546,0;2.0517,-1.5725,0;3.0028,2.268,0;4.9669,2.684,0;2.6103,5.2857,0;4.0753,5.605,0;.868,2.0138,0;-.4337,1.2545,0;2.1481,3.8593,0;5.0862,4.4906,0;.8677,-.9978,0;3.7858,.5023,0;-3.1011,-.5973,0;-2.7811,-.0394,0;-1.4178,-2.3929,0;-2.0609,-2.3929,0;-2.0619,.3769,0;-1.4199,.3796,0;-.377,-1.4206,0;-.6989,-1.9761,0;3.1573,-1.7391,0;-3.0374,-1.7595,0;
Duplicates	CHEMBL5185190_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185190_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185190_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185190_p0.sdf