CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5193082_p0 (2535542)

Formula C₂₂H₂₄F₂N₄OS

MW 430.52

InChIKey KEEWNRZJJWZGPB-LNNLXFCONA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 54

Number_Heavy_Atoms 30

Number_Rings 4

Number_Bonds 57

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.68

logP 3.9781

PSA 76.71

MR 123.652

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -41.46749

PM7_Total_Energy_ev -5173.34839

PM7_Electronic_Energy_ev -39340.47816

PM7_Dipole_Debye 3.21517

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.871

PM7_LUMO_Energy_ev -1.065

PM7_COSMO_Area_square_ang 442.6

PM7_COSMO_Volue_cubic_ang 502.12

PM7_Electron_Affinity_ev 1.065

PM7_Ionization_Energy_ev 8.871

PM7_Energy_Gap_ev 7.806

PM7_Global_Hardness_ev 3.903

PM7_Global_Softness_ev 0.25621316935690497

PM7_Chemical_Potential_ev -4.968

PM7_Electronigativity_ev 4.968

PM7_Back_Donation_Energy_ev -0.97575

PM7_Electrophilicity_ev 3.1618016910069175

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

SMILES c1cc(c2c(c1)sc(n2)NC(=O)CCN3CCN(CC3)Cc4cc(ccc4F)F)C

Canonical_SMILES O=C(Nc1sc2c(n1)c(C)ccc2)CCN1CCN(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)/f/h25H

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)

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:54nCCCCCCCCCCCCCCCCCCCCCCNNNNOFFSHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:0,1.0058,0;;13.8011,1.3779,0;13.3011,.5058,0;.868,1.5138,0;12.2959,2.2409,0;.868,-.4978,0;11.7959,1.3688,0;1.736,-.0012,0;13.296,2.241,0;12.296,.4969,0;1.736,1.0058,0;3.2858,.5023,0;4.7857,1.3684,0;9.2984,.5013,0;9.2983,2.2361,0;8.2933,.5012,0;8.2932,2.236,0;.8671,-2.2478,0;10.7959,1.3688,0;5.7857,1.3685,0;6.7857,1.3685,0;2.6938,-.3125,0;9.7959,1.3687,0;7.7857,1.3686,0;4.2858,.5024,0;4.2857,2.2344,0;13.7934,3.1085,0;11.7986,-.3706,0;2.6938,1.3169,0;-.4337,1.2545,0;-.4327,-.2506,0;14.3011,1.3801,0;13.5537,.0743,0;.868,2.0138,0;12.0453,2.6735,0;9.7686,.3312,0;9.2121,.0088,0;9.2119,2.7286,0;9.7685,2.4062,0;8.3811,.009,0;7.8241,.3284,0;7.824,2.4088,0;8.3809,2.7283,0;1.3671,-2.2481,0;.3671,-2.2475,0;.8668,-2.7478,0;10.796,.8688,0;10.7959,1.8688,0;5.7857,1.8685,0;5.7858,.8685,0;6.7857,1.8685,0;6.7858,.8685,0;4.5358,.0694,0;

Duplicates CHEMBL5193082_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193082_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193082_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193082_p0.sdf

Formula	C₂₂H₂₄F₂N₄OS
MW	430.52
InChIKey	KEEWNRZJJWZGPB-LNNLXFCONA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	54
Number_Heavy_Atoms	30
Number_Rings	4
Number_Bonds	57
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.68
logP	3.9781
PSA	76.71
MR	123.652
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-41.46749
PM7_Total_Energy_ev	-5173.34839
PM7_Electronic_Energy_ev	-39340.47816
PM7_Dipole_Debye	3.21517
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.871
PM7_LUMO_Energy_ev	-1.065
PM7_COSMO_Area_square_ang	442.6
PM7_COSMO_Volue_cubic_ang	502.12
PM7_Electron_Affinity_ev	1.065
PM7_Ionization_Energy_ev	8.871
PM7_Energy_Gap_ev	7.806
PM7_Global_Hardness_ev	3.903
PM7_Global_Softness_ev	0.25621316935690497
PM7_Chemical_Potential_ev	-4.968
PM7_Electronigativity_ev	4.968
PM7_Back_Donation_Energy_ev	-0.97575
PM7_Electrophilicity_ev	3.1618016910069175
OPENEYE_Name	3-[4-[(2,5-difluorophenyl)methyl]piperazin-1-yl]-~{N}-(4-methyl-1,3-benzothiazol-2-yl)propanamide
SMILES	c1cc(c2c(c1)sc(n2)NC(=O)CCN3CCN(CC3)Cc4cc(ccc4F)F)C
Canonical_SMILES	O=C(Nc1sc2c(n1)c(C)ccc2)CCN1CCN(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)/f/h25H
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)
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:54nCCCCCCCCCCCCCCCCCCCCCCNNNNOFFSHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:0,1.0058,0;;13.8011,1.3779,0;13.3011,.5058,0;.868,1.5138,0;12.2959,2.2409,0;.868,-.4978,0;11.7959,1.3688,0;1.736,-.0012,0;13.296,2.241,0;12.296,.4969,0;1.736,1.0058,0;3.2858,.5023,0;4.7857,1.3684,0;9.2984,.5013,0;9.2983,2.2361,0;8.2933,.5012,0;8.2932,2.236,0;.8671,-2.2478,0;10.7959,1.3688,0;5.7857,1.3685,0;6.7857,1.3685,0;2.6938,-.3125,0;9.7959,1.3687,0;7.7857,1.3686,0;4.2858,.5024,0;4.2857,2.2344,0;13.7934,3.1085,0;11.7986,-.3706,0;2.6938,1.3169,0;-.4337,1.2545,0;-.4327,-.2506,0;14.3011,1.3801,0;13.5537,.0743,0;.868,2.0138,0;12.0453,2.6735,0;9.7686,.3312,0;9.2121,.0088,0;9.2119,2.7286,0;9.7685,2.4062,0;8.3811,.009,0;7.8241,.3284,0;7.824,2.4088,0;8.3809,2.7283,0;1.3671,-2.2481,0;.3671,-2.2475,0;.8668,-2.7478,0;10.796,.8688,0;10.7959,1.8688,0;5.7857,1.8685,0;5.7858,.8685,0;6.7857,1.8685,0;6.7858,.8685,0;4.5358,.0694,0;
Duplicates	CHEMBL5193082_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193082_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193082_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193082_p0.sdf