CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5191395 (2533711)

Formula C₁₈H₁₅F₂NO₂S

MW 347.38

InChIKey FLWYCOJREJRWLJ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 39

Number_Heavy_Atoms 24

Number_Rings 3

Number_Bonds 41

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 3

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 4.2

logP 4.4603

PSA 57.78

MR 90.6175

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -102.60318

PM7_Total_Energy_ev -4297.51654

PM7_Electronic_Energy_ev -28435.6434

PM7_Dipole_Debye 5.4563

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.471

PM7_LUMO_Energy_ev -1.149

PM7_COSMO_Area_square_ang 348.14

PM7_COSMO_Volue_cubic_ang 389.08

PM7_Electron_Affinity_ev 1.149

PM7_Ionization_Energy_ev 8.471

PM7_Energy_Gap_ev 7.322

PM7_Global_Hardness_ev 3.661

PM7_Global_Softness_ev 0.27314941272876264

PM7_Chemical_Potential_ev -4.81

PM7_Electronigativity_ev 4.81

PM7_Back_Donation_Energy_ev -0.91525

PM7_Electrophilicity_ev 3.1598060639169625

OPENEYE_Name ~{N}-[(3,5-difluorophenyl)methyl]-5-methoxy-~{N}-methyl-benzothiophene-2-carboxamide

SMILES c1cc2c(cc1OC)cc(s2)C(=O)N(C)Cc3cc(cc(c3)F)F

Canonical_SMILES COc1ccc2c(c1)cc(s2)C(=O)N(Cc1cc(F)cc(c1)F)C

InChI 1/C18H15F2NO2S/c1-21(10-11-5-13(19)9-14(20)6-11)18(22)17-8-12-7-15(23-2)3-4-16(12)24-17/h3-9H,10H2,1-2H3

InChI_3D 1S/C18H15F2NO2S/c1-21(10-11-5-13(19)9-14(20)6-11)18(22)17-8-12-7-15(23-2)3-4-16(12)24-17/h3-9H,10H2,1-2H3

AuxInfo 1/0/N:16,17,1,2,5,6,3,4,7,18,9,8,11,12,10,13,14,15,22,23,19,20,21,24/E:(5,6)(13,14)(19,20)/rA:39nCCCCCCCCCCCCCCCCCCNOOFFSHHHHHHHHHHHHHHH/rB:d1;;;;;;s3s4;d5s6;s1d3;s5d7;d6s7;s2d8;d4;s14;;;s9;s15s16s18;d15;s10s17;s11;s12;s13s14;s1;s2;s3;s4;s5;s6;s7;s16;s16;s16;s17;s17;s17;s18;s18;/rC:0,1.0058,0;.868,1.5138,0;.868,-.4978,0;2.6938,-.3125,0;7.2871,.5032,0;7.2896,2.2384,0;8.7909,1.3688,0;1.736,-.0012,0;6.7857,1.3685,0;;8.2871,.4989,0;8.2947,2.2429,0;1.736,1.0058,0;3.2858,.5023,0;4.2858,.5024,0;4.2857,2.2344,0;-.8639,-1.5013,0;5.7857,1.3685,0;4.7857,1.3684,0;4.7859,-.3636,0;-.8653,-.5013,0;8.7846,-.3685,0;8.7959,3.1082,0;2.6938,1.3169,0;-.4337,1.2545,0;.868,2.0138,0;.8677,-.9978,0;2.8483,-.788,0;7.0365,.0706,0;7.0389,2.671,0;9.2909,1.3666,0;3.8527,1.9844,0;4.7187,2.4844,0;4.0357,2.6674,0;-1.3639,-1.502,0;-.3639,-1.5005,0;-.8631,-2.0012,0;5.7858,.8685,0;5.7857,1.8685,0;

Duplicates CHEMBL5191395

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191395.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191395.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191395.sdf

Formula	C₁₈H₁₅F₂NO₂S
MW	347.38
InChIKey	FLWYCOJREJRWLJ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	39
Number_Heavy_Atoms	24
Number_Rings	3
Number_Bonds	41
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	3
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	4.2
logP	4.4603
PSA	57.78
MR	90.6175
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-102.60318
PM7_Total_Energy_ev	-4297.51654
PM7_Electronic_Energy_ev	-28435.6434
PM7_Dipole_Debye	5.4563
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.471
PM7_LUMO_Energy_ev	-1.149
PM7_COSMO_Area_square_ang	348.14
PM7_COSMO_Volue_cubic_ang	389.08
PM7_Electron_Affinity_ev	1.149
PM7_Ionization_Energy_ev	8.471
PM7_Energy_Gap_ev	7.322
PM7_Global_Hardness_ev	3.661
PM7_Global_Softness_ev	0.27314941272876264
PM7_Chemical_Potential_ev	-4.81
PM7_Electronigativity_ev	4.81
PM7_Back_Donation_Energy_ev	-0.91525
PM7_Electrophilicity_ev	3.1598060639169625
OPENEYE_Name	~{N}-[(3,5-difluorophenyl)methyl]-5-methoxy-~{N}-methyl-benzothiophene-2-carboxamide
SMILES	c1cc2c(cc1OC)cc(s2)C(=O)N(C)Cc3cc(cc(c3)F)F
Canonical_SMILES	COc1ccc2c(c1)cc(s2)C(=O)N(Cc1cc(F)cc(c1)F)C
InChI	1/C18H15F2NO2S/c1-21(10-11-5-13(19)9-14(20)6-11)18(22)17-8-12-7-15(23-2)3-4-16(12)24-17/h3-9H,10H2,1-2H3
InChI_3D	1S/C18H15F2NO2S/c1-21(10-11-5-13(19)9-14(20)6-11)18(22)17-8-12-7-15(23-2)3-4-16(12)24-17/h3-9H,10H2,1-2H3
AuxInfo	1/0/N:16,17,1,2,5,6,3,4,7,18,9,8,11,12,10,13,14,15,22,23,19,20,21,24/E:(5,6)(13,14)(19,20)/rA:39nCCCCCCCCCCCCCCCCCCNOOFFSHHHHHHHHHHHHHHH/rB:d1;;;;;;s3s4;d5s6;s1d3;s5d7;d6s7;s2d8;d4;s14;;;s9;s15s16s18;d15;s10s17;s11;s12;s13s14;s1;s2;s3;s4;s5;s6;s7;s16;s16;s16;s17;s17;s17;s18;s18;/rC:0,1.0058,0;.868,1.5138,0;.868,-.4978,0;2.6938,-.3125,0;7.2871,.5032,0;7.2896,2.2384,0;8.7909,1.3688,0;1.736,-.0012,0;6.7857,1.3685,0;;8.2871,.4989,0;8.2947,2.2429,0;1.736,1.0058,0;3.2858,.5023,0;4.2858,.5024,0;4.2857,2.2344,0;-.8639,-1.5013,0;5.7857,1.3685,0;4.7857,1.3684,0;4.7859,-.3636,0;-.8653,-.5013,0;8.7846,-.3685,0;8.7959,3.1082,0;2.6938,1.3169,0;-.4337,1.2545,0;.868,2.0138,0;.8677,-.9978,0;2.8483,-.788,0;7.0365,.0706,0;7.0389,2.671,0;9.2909,1.3666,0;3.8527,1.9844,0;4.7187,2.4844,0;4.0357,2.6674,0;-1.3639,-1.502,0;-.3639,-1.5005,0;-.8631,-2.0012,0;5.7858,.8685,0;5.7857,1.8685,0;
Duplicates	CHEMBL5191395
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191395.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191395.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191395.sdf