CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5195915 (2538661)

Formula C₂₀H₁₇FN₂O₄S

MW 400.43

InChIKey VUHHTDVLSIPXDW-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 45

Number_Heavy_Atoms 28

Number_Rings 4

Number_Bonds 48

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 3.53

logP 3.8621

PSA 89.13

MR 101.499

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -91.16708

PM7_Total_Energy_ev -4879.70093

PM7_Electronic_Energy_ev -38587.34895

PM7_Dipole_Debye 5.55722

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.758

PM7_LUMO_Energy_ev -1.12

PM7_COSMO_Area_square_ang 359.63

PM7_COSMO_Volue_cubic_ang 454.72

PM7_Electron_Affinity_ev 1.12

PM7_Ionization_Energy_ev 8.758

PM7_Energy_Gap_ev 7.638

PM7_Global_Hardness_ev 3.819

PM7_Global_Softness_ev 0.26184865147944486

PM7_Chemical_Potential_ev -4.939

PM7_Electronigativity_ev 4.939

PM7_Back_Donation_Energy_ev -0.95475

PM7_Electrophilicity_ev 3.1937314742079077

OPENEYE_Name ~{N}-[[2-[(4-fluorophenoxy)methyl]thiazol-4-yl]methyl]-~{N}-methyl-1,3-benzodioxole-5-carboxamide

SMILES c1cc2c(cc1C(=O)N(C)Cc3csc(n3)COc4ccc(cc4)F)OCO2

Canonical_SMILES Fc1ccc(cc1)OCc1scc(n1)CN(C(=O)c1ccc2c(c1)OCO2)C

InChI 1/C20H17FN2O4S/c1-23(20(24)13-2-7-17-18(8-13)27-12-26-17)9-15-11-28-19(22-15)10-25-16-5-3-14(21)4-6-16/h2-8,11H,9-10,12H2,1H3

InChI_3D 1S/C20H17FN2O4S/c1-23(20(24)13-2-7-17-18(8-13)27-12-26-17)9-15-11-28-19(22-15)10-25-16-5-3-14(21)4-6-16/h2-8,11H,9-10,12H2,1H3

AuxInfo 1/0/N:18,1,5,6,3,4,2,7,19,20,8,17,9,13,14,12,10,11,15,16,27,21,22,23,26,24,25,28/E:(3,4)(5,6)/rA:45nCCCCCCCCCCCCCCCCCCCCNNOOOOFSHHHHHHHHHHHHHHHHH/rB:d1;;;d3;s4;;;s1d7;s2;s7d10;s3d4;s5d6;d8;;s9;;;s14;s15;s14d15;s16s18s19;d16;s10s17;s11s17;s12s20;s13;s8s15;s1;s2;s3;s4;s5;s6;s7;s8;s17;s17;s18;s18;s18;s19;s19;s20;s20;/rC:-1.8378,-5.4711,0;-2.4264,-6.2865,0;4.9089,1.2078,0;3.7462,-.08,0;5.655,.5342,0;4.4923,-.7536,0;-3.2395,-4.4466,0;-.3065,.9519,0;-2.2443,-4.5511,0;-3.4256,-6.1729,0;-3.8327,-5.2517,0;3.9583,.8973,0;5.4505,-.4499,0;;1.3131,.9519,0;-1.2138,-3.1367,0;-5.0467,-6.3387,0;-2.6137,-2.1168,0;-1.0305,-1.4144,0;2.2646,1.2597,0;1.0014,0,0;-1.6194,-2.2226,0;-.2195,-3.2426,0;-4.1759,-6.8445,0;-4.8346,-5.3542,0;3.216,1.5674,0;6.1928,-1.12,0;.5007,1.5426,0;-1.3405,-5.5233,0;-2.2242,-6.7439,0;5.0128,1.6969,0;3.2703,-.2332,0;6.1303,.6895,0;4.3863,-1.2422,0;-3.4414,-3.9892,0;-.7821,1.1062,0;-5.2513,-6.795,0;-5.5218,-6.183,0;-2.6667,-2.614,0;-2.5608,-1.6196,0;-3.1109,-2.0639,0;-.6264,-1.7088,0;-1.4346,-1.12,0;2.1107,1.7354,0;2.4184,.7839,0;

Duplicates CHEMBL5195915

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195915.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195915.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195915.sdf

Formula	C₂₀H₁₇FN₂O₄S
MW	400.43
InChIKey	VUHHTDVLSIPXDW-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	45
Number_Heavy_Atoms	28
Number_Rings	4
Number_Bonds	48
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	3.53
logP	3.8621
PSA	89.13
MR	101.499
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-91.16708
PM7_Total_Energy_ev	-4879.70093
PM7_Electronic_Energy_ev	-38587.34895
PM7_Dipole_Debye	5.55722
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.758
PM7_LUMO_Energy_ev	-1.12
PM7_COSMO_Area_square_ang	359.63
PM7_COSMO_Volue_cubic_ang	454.72
PM7_Electron_Affinity_ev	1.12
PM7_Ionization_Energy_ev	8.758
PM7_Energy_Gap_ev	7.638
PM7_Global_Hardness_ev	3.819
PM7_Global_Softness_ev	0.26184865147944486
PM7_Chemical_Potential_ev	-4.939
PM7_Electronigativity_ev	4.939
PM7_Back_Donation_Energy_ev	-0.95475
PM7_Electrophilicity_ev	3.1937314742079077
OPENEYE_Name	~{N}-[[2-[(4-fluorophenoxy)methyl]thiazol-4-yl]methyl]-~{N}-methyl-1,3-benzodioxole-5-carboxamide
SMILES	c1cc2c(cc1C(=O)N(C)Cc3csc(n3)COc4ccc(cc4)F)OCO2
Canonical_SMILES	Fc1ccc(cc1)OCc1scc(n1)CN(C(=O)c1ccc2c(c1)OCO2)C
InChI	1/C20H17FN2O4S/c1-23(20(24)13-2-7-17-18(8-13)27-12-26-17)9-15-11-28-19(22-15)10-25-16-5-3-14(21)4-6-16/h2-8,11H,9-10,12H2,1H3
InChI_3D	1S/C20H17FN2O4S/c1-23(20(24)13-2-7-17-18(8-13)27-12-26-17)9-15-11-28-19(22-15)10-25-16-5-3-14(21)4-6-16/h2-8,11H,9-10,12H2,1H3
AuxInfo	1/0/N:18,1,5,6,3,4,2,7,19,20,8,17,9,13,14,12,10,11,15,16,27,21,22,23,26,24,25,28/E:(3,4)(5,6)/rA:45nCCCCCCCCCCCCCCCCCCCCNNOOOOFSHHHHHHHHHHHHHHHHH/rB:d1;;;d3;s4;;;s1d7;s2;s7d10;s3d4;s5d6;d8;;s9;;;s14;s15;s14d15;s16s18s19;d16;s10s17;s11s17;s12s20;s13;s8s15;s1;s2;s3;s4;s5;s6;s7;s8;s17;s17;s18;s18;s18;s19;s19;s20;s20;/rC:-1.8378,-5.4711,0;-2.4264,-6.2865,0;4.9089,1.2078,0;3.7462,-.08,0;5.655,.5342,0;4.4923,-.7536,0;-3.2395,-4.4466,0;-.3065,.9519,0;-2.2443,-4.5511,0;-3.4256,-6.1729,0;-3.8327,-5.2517,0;3.9583,.8973,0;5.4505,-.4499,0;;1.3131,.9519,0;-1.2138,-3.1367,0;-5.0467,-6.3387,0;-2.6137,-2.1168,0;-1.0305,-1.4144,0;2.2646,1.2597,0;1.0014,0,0;-1.6194,-2.2226,0;-.2195,-3.2426,0;-4.1759,-6.8445,0;-4.8346,-5.3542,0;3.216,1.5674,0;6.1928,-1.12,0;.5007,1.5426,0;-1.3405,-5.5233,0;-2.2242,-6.7439,0;5.0128,1.6969,0;3.2703,-.2332,0;6.1303,.6895,0;4.3863,-1.2422,0;-3.4414,-3.9892,0;-.7821,1.1062,0;-5.2513,-6.795,0;-5.5218,-6.183,0;-2.6667,-2.614,0;-2.5608,-1.6196,0;-3.1109,-2.0639,0;-.6264,-1.7088,0;-1.4346,-1.12,0;2.1107,1.7354,0;2.4184,.7839,0;
Duplicates	CHEMBL5195915
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195915.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195915.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195915.sdf