CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5198847_p0 (2541791)

Formula C₁₉H₁₈BrF₂N₃O₂S

MW 470.33

InChIKey UHHZUOXKOCAANR-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 -79.48012

PM7_Total_Energy_ev -5054.93041

PM7_Electronic_Energy_ev -40650.51748

PM7_Dipole_Debye 6.97508

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.485

PM7_LUMO_Energy_ev -1.207

PM7_COSMO_Area_square_ang 368.69

PM7_COSMO_Volue_cubic_ang 462.4

PM7_Electron_Affinity_ev 1.207

PM7_Ionization_Energy_ev 8.485

PM7_Energy_Gap_ev 7.278

PM7_Global_Hardness_ev 3.639

PM7_Global_Softness_ev 0.2748007694421544

PM7_Chemical_Potential_ev -4.846

PM7_Electronigativity_ev 4.846

PM7_Back_Donation_Energy_ev -0.90975

PM7_Electrophilicity_ev 3.2266716130805166

OPENEYE_Name 1-(2-bromophenyl)sulfonyl-3-(difluoromethyl)-4-piperazin-1-yl-indole

SMILES c1ccc(c(c1)S(=O)(=O)n2cc(c3c2cccc3N4CCNCC4)C(F)F)Br

Canonical_SMILES FC(c1cn(c2c1c(ccc2)N1CCNCC1)S(=O)(=O)c1ccccc1Br)F

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

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

AuxInfo 1/0/N:2,1,3,7,5,4,6,15,16,17,18,8,10,14,12,11,13,9,19,28,25,26,21,22,20,23,24,27/E:(8,9)(10,11)(21,22)(26,27)/CRV:28.6/rA:46nCCCCCCCCCCCCCCCCCCCNNNOOFFSBrHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s3;s1;s2;;;d8s9;s4d9;d5s9;d6;d7s13;;;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;0,1.0058,0;.868,1.5138,0;;2.637,3.964,0;4.5977,4.3838,0;3.2858,.5023,0;1.736,-.0012,0;2.6938,-.3125,0;1.736,1.0058,0;.868,-.4978,0;3.3118,3.219,0;4.2956,3.4251,0;-.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;3.9538,-.9546,0;3.3117,-2.2146,0;3.0028,2.268,0;4.9669,2.684,0;2.6103,5.2857,0;4.0753,5.605,0;-.4337,1.2545,0;.868,2.0138,0;-.4327,-.2506,0;2.1481,3.8593,0;5.0862,4.4906,0;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 CHEMBL5198847_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198847_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198847_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198847_p0.sdf

Formula	C₁₉H₁₈BrF₂N₃O₂S
MW	470.33
InChIKey	UHHZUOXKOCAANR-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	-79.48012
PM7_Total_Energy_ev	-5054.93041
PM7_Electronic_Energy_ev	-40650.51748
PM7_Dipole_Debye	6.97508
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.485
PM7_LUMO_Energy_ev	-1.207
PM7_COSMO_Area_square_ang	368.69
PM7_COSMO_Volue_cubic_ang	462.4
PM7_Electron_Affinity_ev	1.207
PM7_Ionization_Energy_ev	8.485
PM7_Energy_Gap_ev	7.278
PM7_Global_Hardness_ev	3.639
PM7_Global_Softness_ev	0.2748007694421544
PM7_Chemical_Potential_ev	-4.846
PM7_Electronigativity_ev	4.846
PM7_Back_Donation_Energy_ev	-0.90975
PM7_Electrophilicity_ev	3.2266716130805166
OPENEYE_Name	1-(2-bromophenyl)sulfonyl-3-(difluoromethyl)-4-piperazin-1-yl-indole
SMILES	c1ccc(c(c1)S(=O)(=O)n2cc(c3c2cccc3N4CCNCC4)C(F)F)Br
Canonical_SMILES	FC(c1cn(c2c1c(ccc2)N1CCNCC1)S(=O)(=O)c1ccccc1Br)F
InChI	1/C19H18BrF2N3O2S/c20-14-4-1-2-7-17(14)28(26,27)25-12-13(19(21)22)18-15(5-3-6-16(18)25)24-10-8-23-9-11-24/h1-7,12,19,23H,8-11H2
InChI_3D	1S/C19H18BrF2N3O2S/c20-14-4-1-2-7-17(14)28(26,27)25-12-13(19(21)22)18-15(5-3-6-16(18)25)24-10-8-23-9-11-24/h1-7,12,19,23H,8-11H2
AuxInfo	1/0/N:2,1,3,7,5,4,6,15,16,17,18,8,10,14,12,11,13,9,19,28,25,26,21,22,20,23,24,27/E:(8,9)(10,11)(21,22)(26,27)/CRV:28.6/rA:46nCCCCCCCCCCCCCCCCCCCNNNOOFFSBrHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s3;s1;s2;;;d8s9;s4d9;d5s9;d6;d7s13;;;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;0,1.0058,0;.868,1.5138,0;;2.637,3.964,0;4.5977,4.3838,0;3.2858,.5023,0;1.736,-.0012,0;2.6938,-.3125,0;1.736,1.0058,0;.868,-.4978,0;3.3118,3.219,0;4.2956,3.4251,0;-.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;3.9538,-.9546,0;3.3117,-2.2146,0;3.0028,2.268,0;4.9669,2.684,0;2.6103,5.2857,0;4.0753,5.605,0;-.4337,1.2545,0;.868,2.0138,0;-.4327,-.2506,0;2.1481,3.8593,0;5.0862,4.4906,0;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	CHEMBL5198847_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198847_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198847_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198847_p0.sdf