CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5190720 (2532973)

Formula C₂₄H₂₄FN₃O₃S

MW 453.53

InChIKey WLABPBMATIKXEU-VEORKLDJNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 56

Number_Heavy_Atoms 32

Number_Rings 4

Number_Bonds 59

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 6

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 3.5

logP 5.1273

PSA 121.69

MR 120.627

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -85.05887

PM7_Total_Energy_ev -5357.99364

PM7_Electronic_Energy_ev -47809.56695

PM7_Dipole_Debye 5.29739

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.33

PM7_LUMO_Energy_ev -0.857

PM7_COSMO_Area_square_ang 407.22

PM7_COSMO_Volue_cubic_ang 532.52

PM7_Electron_Affinity_ev 0.857

PM7_Ionization_Energy_ev 9.33

PM7_Energy_Gap_ev 8.473

PM7_Global_Hardness_ev 4.2365

PM7_Global_Softness_ev 0.2360439041661749

PM7_Chemical_Potential_ev -5.0935

PM7_Electronigativity_ev 5.0935

PM7_Back_Donation_Energy_ev -1.059125

PM7_Electrophilicity_ev 3.0619311046854714

OPENEYE_Name 2-[(4-fluorophenyl)methyl]-~{N}-[(1~{S})-1-[4-(hydrazinecarbonyl)phenyl]ethyl]-5,7-dihydro-4~{H}-thieno[2,3-c]pyran-3-carboxamide

SMILES c1cc(ccc1C(=O)NN)C(C)NC(=O)c2c3c(sc2Cc4ccc(cc4)F)COCC3

Canonical_SMILES NNC(=O)c1ccc(cc1)[C@@H](NC(=O)c1c(Cc2ccc(cc2)F)sc2c1CCOC2)C

InChI 1/C24H24FN3O3S/c1-14(16-4-6-17(7-5-16)23(29)28-26)27-24(30)22-19-10-11-31-13-21(19)32-20(22)12-15-2-8-18(25)9-3-15/h2-9,14H,10-13,26H2,1H3,(H,27,30)(H,28,29)/f/h27-28H

InChI_3D 1S/C24H24FN3O3S/c1-14(16-4-6-17(7-5-16)23(29)28-26)27-24(30)22-19-10-11-31-13-21(19)32-20(22)12-15-2-8-18(25)9-3-15/h2-9,14H,10-13,26H2,1H3,(H,27,30)(H,28,29)/t14-/m0/s1

AuxInfo 1/1/N:22,5,6,3,4,1,2,7,8,19,21,23,20,24,12,13,9,14,11,16,15,10,17,18,31,25,26,27,28,29,30,32/E:(2,3)(4,5)(6,7)(8,9)/F:m/E:m/rA:56cCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOFSHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;d5;s6;s1d2;;s10;s5d6;s3d4;s7d8;d11;d10;s9;s10;s11;s15;s19;;s12s16;s13s22;;s18s24;s17s25;d17;d18;s20s21;s14;s15s16;s1;s2;s3;s4;s5;s6;s7;s8;s19;s19;s20;s20;s21;s21;s22;s22;s22;s23;s23;s24;s25;s25;s26;s27;/rC:4.4734,5.7922,0;6.1235,5.256,0;4.1628,4.8362,0;5.8128,4.3,0;5.7832,.364,0;5.7834,-1.371,0;6.7884,.3641,0;6.7886,-1.3709,0;5.4522,5.9973,0;2.6938,.311,0;1.736,0,0;5.2858,-.5035,0;4.8309,4.0853,0;7.2962,-.5034,0;1.736,-1.0071,0;3.2858,-.5036,0;5.7613,6.9483,0;3.0028,1.262,0;.868,.5079,0;.868,-1.5037,0;;3.339,2.73,0;4.2858,-.5035,0;4.2901,2.421,0;7.0485,8.1073,0;3.981,1.4699,0;6.7394,7.1562,0;5.0921,7.6915,0;2.3337,2.0052,0;0,-1.0058,0;8.2962,-.5033,0;2.6938,-1.3184,0;4.1394,6.1643,0;6.6124,5.3607,0;3.6734,4.7338,0;6.1485,3.9295,0;5.5326,.7967,0;5.5327,-1.8036,0;7.0371,.7979,0;7.0373,-1.8046,0;.5459,.8903,0;1.1901,.8903,0;1.1887,-1.8873,0;.5468,-1.8869,0;-.4922,-.0878,0;-.1728,.4692,0;3.1845,2.2545,0;3.4935,3.2055,0;2.8635,2.8845,0;4.2858,-1.0035,0;4.2858,-.0035,0;4.7656,2.2664,0;7.5375,8.2112,0;6.7139,8.4788,0;4.3156,1.0983,0;7.074,6.7846,0;

Duplicates CHEMBL5190720

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190720.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190720.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190720.sdf

Formula	C₂₄H₂₄FN₃O₃S
MW	453.53
InChIKey	WLABPBMATIKXEU-VEORKLDJNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	56
Number_Heavy_Atoms	32
Number_Rings	4
Number_Bonds	59
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	6
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	3.5
logP	5.1273
PSA	121.69
MR	120.627
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-85.05887
PM7_Total_Energy_ev	-5357.99364
PM7_Electronic_Energy_ev	-47809.56695
PM7_Dipole_Debye	5.29739
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.33
PM7_LUMO_Energy_ev	-0.857
PM7_COSMO_Area_square_ang	407.22
PM7_COSMO_Volue_cubic_ang	532.52
PM7_Electron_Affinity_ev	0.857
PM7_Ionization_Energy_ev	9.33
PM7_Energy_Gap_ev	8.473
PM7_Global_Hardness_ev	4.2365
PM7_Global_Softness_ev	0.2360439041661749
PM7_Chemical_Potential_ev	-5.0935
PM7_Electronigativity_ev	5.0935
PM7_Back_Donation_Energy_ev	-1.059125
PM7_Electrophilicity_ev	3.0619311046854714
OPENEYE_Name	2-[(4-fluorophenyl)methyl]-~{N}-[(1~{S})-1-[4-(hydrazinecarbonyl)phenyl]ethyl]-5,7-dihydro-4~{H}-thieno[2,3-c]pyran-3-carboxamide
SMILES	c1cc(ccc1C(=O)NN)C(C)NC(=O)c2c3c(sc2Cc4ccc(cc4)F)COCC3
Canonical_SMILES	NNC(=O)c1ccc(cc1)[C@@H](NC(=O)c1c(Cc2ccc(cc2)F)sc2c1CCOC2)C
InChI	1/C24H24FN3O3S/c1-14(16-4-6-17(7-5-16)23(29)28-26)27-24(30)22-19-10-11-31-13-21(19)32-20(22)12-15-2-8-18(25)9-3-15/h2-9,14H,10-13,26H2,1H3,(H,27,30)(H,28,29)/f/h27-28H
InChI_3D	1S/C24H24FN3O3S/c1-14(16-4-6-17(7-5-16)23(29)28-26)27-24(30)22-19-10-11-31-13-21(19)32-20(22)12-15-2-8-18(25)9-3-15/h2-9,14H,10-13,26H2,1H3,(H,27,30)(H,28,29)/t14-/m0/s1
AuxInfo	1/1/N:22,5,6,3,4,1,2,7,8,19,21,23,20,24,12,13,9,14,11,16,15,10,17,18,31,25,26,27,28,29,30,32/E:(2,3)(4,5)(6,7)(8,9)/F:m/E:m/rA:56cCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOFSHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;d5;s6;s1d2;;s10;s5d6;s3d4;s7d8;d11;d10;s9;s10;s11;s15;s19;;s12s16;s13s22;;s18s24;s17s25;d17;d18;s20s21;s14;s15s16;s1;s2;s3;s4;s5;s6;s7;s8;s19;s19;s20;s20;s21;s21;s22;s22;s22;s23;s23;s24;s25;s25;s26;s27;/rC:4.4734,5.7922,0;6.1235,5.256,0;4.1628,4.8362,0;5.8128,4.3,0;5.7832,.364,0;5.7834,-1.371,0;6.7884,.3641,0;6.7886,-1.3709,0;5.4522,5.9973,0;2.6938,.311,0;1.736,0,0;5.2858,-.5035,0;4.8309,4.0853,0;7.2962,-.5034,0;1.736,-1.0071,0;3.2858,-.5036,0;5.7613,6.9483,0;3.0028,1.262,0;.868,.5079,0;.868,-1.5037,0;;3.339,2.73,0;4.2858,-.5035,0;4.2901,2.421,0;7.0485,8.1073,0;3.981,1.4699,0;6.7394,7.1562,0;5.0921,7.6915,0;2.3337,2.0052,0;0,-1.0058,0;8.2962,-.5033,0;2.6938,-1.3184,0;4.1394,6.1643,0;6.6124,5.3607,0;3.6734,4.7338,0;6.1485,3.9295,0;5.5326,.7967,0;5.5327,-1.8036,0;7.0371,.7979,0;7.0373,-1.8046,0;.5459,.8903,0;1.1901,.8903,0;1.1887,-1.8873,0;.5468,-1.8869,0;-.4922,-.0878,0;-.1728,.4692,0;3.1845,2.2545,0;3.4935,3.2055,0;2.8635,2.8845,0;4.2858,-1.0035,0;4.2858,-.0035,0;4.7656,2.2664,0;7.5375,8.2112,0;6.7139,8.4788,0;4.3156,1.0983,0;7.074,6.7846,0;
Duplicates	CHEMBL5190720
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190720.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190720.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190720.sdf