CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5188257_p7 (2530222)

Formula C₁₉H₂₅BrFN₂O₂S

MW 444.38

InChIKey FFLYASFSSGTBNS-AXYJXYCNNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 51

Number_Heavy_Atoms 26

Number_Rings 2

Number_Bonds 52

Rotat_Bonds 11

Unbranched_Chain 9

Chiral_Centers 0

ONatoms 4

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 1

XLogP3 0

XLogP 5.47

logP 4.6622

PSA 71.16

MR 107.384

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 60.28426

PM7_Total_Energy_ev -4492.19199

PM7_Electronic_Energy_ev -35272.91807

PM7_Dipole_Debye 12.70494

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.987

PM7_LUMO_Energy_ev -4.333

PM7_COSMO_Area_square_ang 401.28

PM7_COSMO_Volue_cubic_ang 491.14

PM7_Electron_Affinity_ev 4.333

PM7_Ionization_Energy_ev 11.987

PM7_Energy_Gap_ev 7.654

PM7_Global_Hardness_ev 3.827

PM7_Global_Softness_ev 0.26130128037627387

PM7_Chemical_Potential_ev -8.16

PM7_Electronigativity_ev 8.16

PM7_Back_Donation_Energy_ev -0.95675

PM7_Electrophilicity_ev 8.69945126731121

OPENEYE_Name (4-bromophenyl)methyl-[6-[(2-fluorophenyl)sulfonylamino]hexyl]ammonium

SMILES c1ccc(c(c1)F)S(=O)(=O)NCCCCCC[NH2+]Cc2ccc(cc2)Br

Canonical_SMILES Brc1ccc(cc1)C[NH2+]CCCCCCNS(=O)(=O)c1ccccc1F

InChI 1/C19H24BrFN2O2S/c20-17-11-9-16(10-12-17)15-22-13-5-1-2-6-14-23-26(24,25)19-8-4-3-7-18(19)21/h3-4,7-12,22-23H,1-2,5-6,13-15H2/p+1/fC19H25BrFN2O2S/h22H/q+1

InChI_3D 1S/C19H24BrFN2O2S/c20-17-11-9-16(10-12-17)15-22-13-5-1-2-6-14-23-26(24,25)19-8-4-3-7-18(19)21/h3-4,7-12,22-23H,1-2,5-6,13-15H2/p+1

AuxInfo 1/1/N:14,15,1,2,16,17,5,6,3,4,7,8,18,19,13,9,12,10,11,26,24,20,21,22,23,25/E:(9,10)(11,12)(24,25)/F:m/E:m/CRV:26.6/rA:51nCCCCCCCCCCCCCCCCCCCN+NOOFSBrHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;s2;d3;s4;s3d4;d5;d6s10;s7d8;s9;;s14;s14;s15;s16;s17;s13s18;s19;;;s10;s11s21d22d23;s12;s1;s2;s3;s4;s5;s6;s7;s8;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s21;s20;/rC:;-.8675,.4975,0;7.7913,9.5104,0;8.6588,8.0079,0;.8675,.4975,0;-.8675,1.5027,0;8.6619,10.013,0;9.5294,8.5105,0;7.7942,8.5104,0;.8675,1.5027,0;0,2.0104,0;9.5353,9.5156,0;6.9282,8.0104,0;3.4641,6.0104,0;2.5981,5.5104,0;4.3301,6.5104,0;1.7321,5.0104,0;5.1962,7.0104,0;.866,4.5104,0;6.0622,7.5104,0;0,4.0104,0;-1,3.0104,0;1,3.0104,0;1.735,2.0001,0;0,3.0104,0;10.4013,10.0156,0;0,-.5,0;-1.3001,.2469,0;7.358,9.7598,0;8.6581,7.5079,0;1.3001,.2469,0;-1.3012,1.7514,0;8.6604,10.513,0;9.9616,8.2592,0;7.1782,7.5774,0;6.6782,8.4434,0;3.2141,6.4434,0;3.7141,5.5774,0;2.8481,5.0774,0;2.3481,5.9434,0;4.0801,6.9434,0;4.5801,6.0774,0;1.9821,4.5774,0;1.4821,5.4434,0;4.9462,7.4434,0;5.4462,6.5774,0;1.116,4.0774,0;.616,4.9434,0;6.3122,7.0774,0;-.433,4.2604,0;5.8122,7.9434,0;

Duplicates CHEMBL5188257_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188257_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188257_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188257_p7.sdf

Formula	C₁₉H₂₅BrFN₂O₂S
MW	444.38
InChIKey	FFLYASFSSGTBNS-AXYJXYCNNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	51
Number_Heavy_Atoms	26
Number_Rings	2
Number_Bonds	52
Rotat_Bonds	11
Unbranched_Chain	9
Chiral_Centers	0
ONatoms	4
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	1
XLogP3	0
XLogP	5.47
logP	4.6622
PSA	71.16
MR	107.384
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	60.28426
PM7_Total_Energy_ev	-4492.19199
PM7_Electronic_Energy_ev	-35272.91807
PM7_Dipole_Debye	12.70494
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.987
PM7_LUMO_Energy_ev	-4.333
PM7_COSMO_Area_square_ang	401.28
PM7_COSMO_Volue_cubic_ang	491.14
PM7_Electron_Affinity_ev	4.333
PM7_Ionization_Energy_ev	11.987
PM7_Energy_Gap_ev	7.654
PM7_Global_Hardness_ev	3.827
PM7_Global_Softness_ev	0.26130128037627387
PM7_Chemical_Potential_ev	-8.16
PM7_Electronigativity_ev	8.16
PM7_Back_Donation_Energy_ev	-0.95675
PM7_Electrophilicity_ev	8.69945126731121
OPENEYE_Name	(4-bromophenyl)methyl-[6-[(2-fluorophenyl)sulfonylamino]hexyl]ammonium
SMILES	c1ccc(c(c1)F)S(=O)(=O)NCCCCCC[NH2+]Cc2ccc(cc2)Br
Canonical_SMILES	Brc1ccc(cc1)C[NH2+]CCCCCCNS(=O)(=O)c1ccccc1F
InChI	1/C19H24BrFN2O2S/c20-17-11-9-16(10-12-17)15-22-13-5-1-2-6-14-23-26(24,25)19-8-4-3-7-18(19)21/h3-4,7-12,22-23H,1-2,5-6,13-15H2/p+1/fC19H25BrFN2O2S/h22H/q+1
InChI_3D	1S/C19H24BrFN2O2S/c20-17-11-9-16(10-12-17)15-22-13-5-1-2-6-14-23-26(24,25)19-8-4-3-7-18(19)21/h3-4,7-12,22-23H,1-2,5-6,13-15H2/p+1
AuxInfo	1/1/N:14,15,1,2,16,17,5,6,3,4,7,8,18,19,13,9,12,10,11,26,24,20,21,22,23,25/E:(9,10)(11,12)(24,25)/F:m/E:m/CRV:26.6/rA:51nCCCCCCCCCCCCCCCCCCCN+NOOFSBrHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;s2;d3;s4;s3d4;d5;d6s10;s7d8;s9;;s14;s14;s15;s16;s17;s13s18;s19;;;s10;s11s21d22d23;s12;s1;s2;s3;s4;s5;s6;s7;s8;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s21;s20;/rC:;-.8675,.4975,0;7.7913,9.5104,0;8.6588,8.0079,0;.8675,.4975,0;-.8675,1.5027,0;8.6619,10.013,0;9.5294,8.5105,0;7.7942,8.5104,0;.8675,1.5027,0;0,2.0104,0;9.5353,9.5156,0;6.9282,8.0104,0;3.4641,6.0104,0;2.5981,5.5104,0;4.3301,6.5104,0;1.7321,5.0104,0;5.1962,7.0104,0;.866,4.5104,0;6.0622,7.5104,0;0,4.0104,0;-1,3.0104,0;1,3.0104,0;1.735,2.0001,0;0,3.0104,0;10.4013,10.0156,0;0,-.5,0;-1.3001,.2469,0;7.358,9.7598,0;8.6581,7.5079,0;1.3001,.2469,0;-1.3012,1.7514,0;8.6604,10.513,0;9.9616,8.2592,0;7.1782,7.5774,0;6.6782,8.4434,0;3.2141,6.4434,0;3.7141,5.5774,0;2.8481,5.0774,0;2.3481,5.9434,0;4.0801,6.9434,0;4.5801,6.0774,0;1.9821,4.5774,0;1.4821,5.4434,0;4.9462,7.4434,0;5.4462,6.5774,0;1.116,4.0774,0;.616,4.9434,0;6.3122,7.0774,0;-.433,4.2604,0;5.8122,7.9434,0;
Duplicates	CHEMBL5188257_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188257_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188257_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188257_p7.sdf