CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5193082_p7 (2535543)

Formula C₂₂H₂₅F₂N₄OS

MW 431.53

InChIKey KEEWNRZJJWZGPB-MIZLKMLSNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 55

Number_Heavy_Atoms 30

Number_Rings 4

Number_Bonds 58

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.68

logP 4.1923

PSA 77.91

MR 124.614

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 99.8278

PM7_Total_Energy_ev -5180.53644

PM7_Electronic_Energy_ev -39880.64427

PM7_Dipole_Debye 8.0231

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.732

PM7_LUMO_Energy_ev -3.838

PM7_COSMO_Area_square_ang 440.96

PM7_COSMO_Volue_cubic_ang 505.27

PM7_Electron_Affinity_ev 3.838

PM7_Ionization_Energy_ev 10.732

PM7_Energy_Gap_ev 6.894

PM7_Global_Hardness_ev 3.447

PM7_Global_Softness_ev 0.2901073397156948

PM7_Chemical_Potential_ev -7.285

PM7_Electronigativity_ev 7.285

PM7_Back_Donation_Energy_ev -0.86175

PM7_Electrophilicity_ev 7.698175950101538

OPENEYE_Name 3-[4-[(2,5-difluorophenyl)methyl]piperazin-1-ium-1-yl]-~{N}-(4-methyl-1,3-benzothiazol-2-yl)propanamide

SMILES c1cc(c2c(c1)sc(n2)NC(=O)CC[NH+]3CCN(CC3)Cc4cc(ccc4F)F)C

Canonical_SMILES O=C(Nc1sc2c(n1)c(C)ccc2)CC[NH+]1CCN(CC1)Cc1cc(F)ccc1F

InChI 1/C22H24F2N4OS/c1-15-3-2-4-19-21(15)26-22(30-19)25-20(29)7-8-27-9-11-28(12-10-27)14-16-13-17(23)5-6-18(16)24/h2-6,13H,7-12,14H2,1H3,(H,25,26,29)/p+1/fC22H25F2N4OS/h25,27H/q+1

InChI_3D 1S/C22H24F2N4OS/c1-15-3-2-4-19-21(15)26-22(30-19)25-20(29)7-8-27-9-11-28(12-10-27)14-16-13-17(23)5-6-18(16)24/h2-6,13H,7-12,14H2,1H3,(H,25,26,29)/p+1

AuxInfo 1/1/N:19,1,2,5,3,4,21,22,17,18,15,16,6,20,7,8,10,11,12,14,9,13,28,29,26,23,25,24,27,30/E:(9,10)(11,12)/F:m/E:m/rA:55nCCCCCCCCCCCCCCCCCCCCCCNNN+NOFFSHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s1;;s2;s6;d7;s3d6;s4d8;d5s9;;;;;s15;s16;s7;s8;s14;s21;s9d13;s15s16s20;s17s18s22;s13s14;d14;s10;s11;s12s13;s1;s2;s3;s4;s5;s6;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s19;s20;s20;s21;s21;s22;s22;s26;s25;/rC:0,1.0058,0;;13.1423,-2.4997,0;12.1981,-2.8445,0;.868,1.5138,0;12.5471,-.87,0;.868,-.4978,0;11.6029,-1.2148,0;1.736,-.0012,0;13.312,-1.5142,0;11.4236,-2.2038,0;1.736,1.0058,0;3.2858,.5023,0;4.7857,1.3684,0;9.1339,-.2692,0;10.2514,1.0576,0;8.3651,.3783,0;9.4827,1.7051,0;.8671,-2.2478,0;10.8381,-.5706,0;5.7857,1.3685,0;6.7857,1.3685,0;2.6938,-.3125,0;10.0732,.0736,0;8.5357,1.3686,0;4.2858,.5024,0;4.2857,2.2344,0;14.2513,-1.1712,0;10.4843,-2.5469,0;2.6938,1.3169,0;-.4337,1.2545,0;-.4327,-.2506,0;13.5261,-2.8201,0;12.1133,-3.3373,0;.868,2.0138,0;12.6341,-.3776,0;9.3838,-.7023,0;8.7505,-.5903,0;10.5027,1.4899,0;10.7207,.8849,0;8.1151,-.0548,0;7.8949,.5483,0;9.2352,2.1395,0;9.8669,2.0251,0;1.3671,-2.2481,0;.3671,-2.2475,0;.8668,-2.7478,0;10.516,-.953,0;11.1602,-.1882,0;5.7857,1.8685,0;5.7858,.8685,0;6.7857,1.8685,0;6.7858,.8685,0;4.5358,.0694,0;8.4508,1.8614,0;

Duplicates CHEMBL5193082_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193082_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193082_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193082_p7.sdf

Formula	C₂₂H₂₅F₂N₄OS
MW	431.53
InChIKey	KEEWNRZJJWZGPB-MIZLKMLSNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	55
Number_Heavy_Atoms	30
Number_Rings	4
Number_Bonds	58
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.68
logP	4.1923
PSA	77.91
MR	124.614
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	99.8278
PM7_Total_Energy_ev	-5180.53644
PM7_Electronic_Energy_ev	-39880.64427
PM7_Dipole_Debye	8.0231
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.732
PM7_LUMO_Energy_ev	-3.838
PM7_COSMO_Area_square_ang	440.96
PM7_COSMO_Volue_cubic_ang	505.27
PM7_Electron_Affinity_ev	3.838
PM7_Ionization_Energy_ev	10.732
PM7_Energy_Gap_ev	6.894
PM7_Global_Hardness_ev	3.447
PM7_Global_Softness_ev	0.2901073397156948
PM7_Chemical_Potential_ev	-7.285
PM7_Electronigativity_ev	7.285
PM7_Back_Donation_Energy_ev	-0.86175
PM7_Electrophilicity_ev	7.698175950101538
OPENEYE_Name	3-[4-[(2,5-difluorophenyl)methyl]piperazin-1-ium-1-yl]-~{N}-(4-methyl-1,3-benzothiazol-2-yl)propanamide
SMILES	c1cc(c2c(c1)sc(n2)NC(=O)CC[NH+]3CCN(CC3)Cc4cc(ccc4F)F)C
Canonical_SMILES	O=C(Nc1sc2c(n1)c(C)ccc2)CC[NH+]1CCN(CC1)Cc1cc(F)ccc1F
InChI	1/C22H24F2N4OS/c1-15-3-2-4-19-21(15)26-22(30-19)25-20(29)7-8-27-9-11-28(12-10-27)14-16-13-17(23)5-6-18(16)24/h2-6,13H,7-12,14H2,1H3,(H,25,26,29)/p+1/fC22H25F2N4OS/h25,27H/q+1
InChI_3D	1S/C22H24F2N4OS/c1-15-3-2-4-19-21(15)26-22(30-19)25-20(29)7-8-27-9-11-28(12-10-27)14-16-13-17(23)5-6-18(16)24/h2-6,13H,7-12,14H2,1H3,(H,25,26,29)/p+1
AuxInfo	1/1/N:19,1,2,5,3,4,21,22,17,18,15,16,6,20,7,8,10,11,12,14,9,13,28,29,26,23,25,24,27,30/E:(9,10)(11,12)/F:m/E:m/rA:55nCCCCCCCCCCCCCCCCCCCCCCNNN+NOFFSHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s1;;s2;s6;d7;s3d6;s4d8;d5s9;;;;;s15;s16;s7;s8;s14;s21;s9d13;s15s16s20;s17s18s22;s13s14;d14;s10;s11;s12s13;s1;s2;s3;s4;s5;s6;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s19;s20;s20;s21;s21;s22;s22;s26;s25;/rC:0,1.0058,0;;13.1423,-2.4997,0;12.1981,-2.8445,0;.868,1.5138,0;12.5471,-.87,0;.868,-.4978,0;11.6029,-1.2148,0;1.736,-.0012,0;13.312,-1.5142,0;11.4236,-2.2038,0;1.736,1.0058,0;3.2858,.5023,0;4.7857,1.3684,0;9.1339,-.2692,0;10.2514,1.0576,0;8.3651,.3783,0;9.4827,1.7051,0;.8671,-2.2478,0;10.8381,-.5706,0;5.7857,1.3685,0;6.7857,1.3685,0;2.6938,-.3125,0;10.0732,.0736,0;8.5357,1.3686,0;4.2858,.5024,0;4.2857,2.2344,0;14.2513,-1.1712,0;10.4843,-2.5469,0;2.6938,1.3169,0;-.4337,1.2545,0;-.4327,-.2506,0;13.5261,-2.8201,0;12.1133,-3.3373,0;.868,2.0138,0;12.6341,-.3776,0;9.3838,-.7023,0;8.7505,-.5903,0;10.5027,1.4899,0;10.7207,.8849,0;8.1151,-.0548,0;7.8949,.5483,0;9.2352,2.1395,0;9.8669,2.0251,0;1.3671,-2.2481,0;.3671,-2.2475,0;.8668,-2.7478,0;10.516,-.953,0;11.1602,-.1882,0;5.7857,1.8685,0;5.7858,.8685,0;6.7857,1.8685,0;6.7858,.8685,0;4.5358,.0694,0;8.4508,1.8614,0;
Duplicates	CHEMBL5193082_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193082_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193082_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193082_p7.sdf