CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5194149 (2536724)

Formula C₁₇H₁₉FN₂O₃S

MW 350.41

InChIKey XXWLRCVYHPVERM-BUKGPZPNNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 43

Number_Heavy_Atoms 24

Number_Rings 2

Number_Bonds 44

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.06

logP 3.9561

PSA 109.66

MR 92.4026

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -135.63394

PM7_Total_Energy_ev -4245.6968

PM7_Electronic_Energy_ev -29440.62306

PM7_Dipole_Debye 5.29449

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.725

PM7_LUMO_Energy_ev -0.682

PM7_COSMO_Area_square_ang 368.47

PM7_COSMO_Volue_cubic_ang 401.47

PM7_Electron_Affinity_ev 0.682

PM7_Ionization_Energy_ev 8.725

PM7_Energy_Gap_ev 8.043

PM7_Global_Hardness_ev 4.0215

PM7_Global_Softness_ev 0.24866343404202412

PM7_Chemical_Potential_ev -4.7035

PM7_Electronigativity_ev 4.7035

PM7_Back_Donation_Energy_ev -1.005375

PM7_Electrophilicity_ev 2.750579665547681

OPENEYE_Name 2-[[2-(4-ethyl-2-fluoro-phenoxy)acetyl]amino]-4,5-dimethyl-thiophene-3-carboxamide

SMILES c1cc(c(cc1CC)F)OCC(=O)Nc2c(c(c(s2)C)C)C(=O)N

Canonical_SMILES CCc1ccc(c(c1)F)OCC(=O)Nc1sc(c(c1C(=O)N)C)C

InChI 1/C17H19FN2O3S/c1-4-11-5-6-13(12(18)7-11)23-8-14(21)20-17-15(16(19)22)9(2)10(3)24-17/h5-7H,4,8H2,1-3H3,(H2,19,22)(H,20,21)/f/h20H,19H2

InChI_3D 1S/C17H19FN2O3S/c1-4-11-5-6-13(12(18)7-11)23-8-14(21)20-17-15(16(19)22)9(2)10(3)24-17/h5-7H,4,8H2,1-3H3,(H2,19,22)(H,20,21)

AuxInfo 1/1/N:15,13,14,16,1,2,3,17,6,9,5,8,7,12,4,11,10,23,18,19,21,20,22,24/F:m/rA:43nCCCCCCCCCCCCCCCCCNNOOOFSHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1d3;s4;s2;s3d7;d6;d4;s4;;s6;s9;;s5s15;s12;s11;s10s12;d11;d12;s7s17;s8;s9s10;s1;s2;s3;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;s18;s18;s19;/rC:-4.6418,.5343,0;-3.8989,1.2038,0;-5.8071,1.8199,0;;-5.5948,.8373,0;1.0015,0,0;-4.1112,2.1863,0;-5.0664,2.4993,0;1.3133,.9518,0;-.3065,.9518,0;-.5888,-.8082,0;-1.466,2.2385,0;1.5883,-.8097,0;2.2648,1.2595,0;-7.0746,-.5081,0;-6.3347,.1646,0;-2.4172,2.5471,0;-.1833,-1.7223,0;-1.2577,1.2604,0;-1.5832,-.7024,0;-.7231,2.9079,0;-3.3684,2.8557,0;-5.2776,3.4768,0;.5008,1.5426,0;-4.5362,.0456,0;-3.4231,1.0502,0;-6.2836,1.9714,0;1.9932,-.5163,0;1.1834,-1.1031,0;1.8817,-1.2146,0;2.4186,.7837,0;2.1109,1.7352,0;2.7405,1.4133,0;-7.411,-.1381,0;-6.7383,-.878,0;-7.4446,-.8444,0;-6.6711,.5346,0;-5.9984,-.2053,0;-2.2629,3.0227,0;-2.5715,2.0715,0;.3139,-1.7752,0;-.4777,-2.1264,0;-1.6291,.9257,0;

Duplicates CHEMBL5194149

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194149.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194149.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194149.sdf

Formula	C₁₇H₁₉FN₂O₃S
MW	350.41
InChIKey	XXWLRCVYHPVERM-BUKGPZPNNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	43
Number_Heavy_Atoms	24
Number_Rings	2
Number_Bonds	44
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.06
logP	3.9561
PSA	109.66
MR	92.4026
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-135.63394
PM7_Total_Energy_ev	-4245.6968
PM7_Electronic_Energy_ev	-29440.62306
PM7_Dipole_Debye	5.29449
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.725
PM7_LUMO_Energy_ev	-0.682
PM7_COSMO_Area_square_ang	368.47
PM7_COSMO_Volue_cubic_ang	401.47
PM7_Electron_Affinity_ev	0.682
PM7_Ionization_Energy_ev	8.725
PM7_Energy_Gap_ev	8.043
PM7_Global_Hardness_ev	4.0215
PM7_Global_Softness_ev	0.24866343404202412
PM7_Chemical_Potential_ev	-4.7035
PM7_Electronigativity_ev	4.7035
PM7_Back_Donation_Energy_ev	-1.005375
PM7_Electrophilicity_ev	2.750579665547681
OPENEYE_Name	2-[[2-(4-ethyl-2-fluoro-phenoxy)acetyl]amino]-4,5-dimethyl-thiophene-3-carboxamide
SMILES	c1cc(c(cc1CC)F)OCC(=O)Nc2c(c(c(s2)C)C)C(=O)N
Canonical_SMILES	CCc1ccc(c(c1)F)OCC(=O)Nc1sc(c(c1C(=O)N)C)C
InChI	1/C17H19FN2O3S/c1-4-11-5-6-13(12(18)7-11)23-8-14(21)20-17-15(16(19)22)9(2)10(3)24-17/h5-7H,4,8H2,1-3H3,(H2,19,22)(H,20,21)/f/h20H,19H2
InChI_3D	1S/C17H19FN2O3S/c1-4-11-5-6-13(12(18)7-11)23-8-14(21)20-17-15(16(19)22)9(2)10(3)24-17/h5-7H,4,8H2,1-3H3,(H2,19,22)(H,20,21)
AuxInfo	1/1/N:15,13,14,16,1,2,3,17,6,9,5,8,7,12,4,11,10,23,18,19,21,20,22,24/F:m/rA:43nCCCCCCCCCCCCCCCCCNNOOOFSHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1d3;s4;s2;s3d7;d6;d4;s4;;s6;s9;;s5s15;s12;s11;s10s12;d11;d12;s7s17;s8;s9s10;s1;s2;s3;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;s18;s18;s19;/rC:-4.6418,.5343,0;-3.8989,1.2038,0;-5.8071,1.8199,0;;-5.5948,.8373,0;1.0015,0,0;-4.1112,2.1863,0;-5.0664,2.4993,0;1.3133,.9518,0;-.3065,.9518,0;-.5888,-.8082,0;-1.466,2.2385,0;1.5883,-.8097,0;2.2648,1.2595,0;-7.0746,-.5081,0;-6.3347,.1646,0;-2.4172,2.5471,0;-.1833,-1.7223,0;-1.2577,1.2604,0;-1.5832,-.7024,0;-.7231,2.9079,0;-3.3684,2.8557,0;-5.2776,3.4768,0;.5008,1.5426,0;-4.5362,.0456,0;-3.4231,1.0502,0;-6.2836,1.9714,0;1.9932,-.5163,0;1.1834,-1.1031,0;1.8817,-1.2146,0;2.4186,.7837,0;2.1109,1.7352,0;2.7405,1.4133,0;-7.411,-.1381,0;-6.7383,-.878,0;-7.4446,-.8444,0;-6.6711,.5346,0;-5.9984,-.2053,0;-2.2629,3.0227,0;-2.5715,2.0715,0;.3139,-1.7752,0;-.4777,-2.1264,0;-1.6291,.9257,0;
Duplicates	CHEMBL5194149
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194149.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194149.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194149.sdf