CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5192406 (2534782)

Formula C₂₀H₁₃F₂N₅O₂S

MW 425.41

InChIKey PZDXZPWVGCQPBG-TWSYTRIPNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 43

Number_Heavy_Atoms 30

Number_Rings 5

Number_Bonds 47

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 7

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 3.12

logP 4.0701

PSA 124.16

MR 105.258

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -12.661

PM7_Total_Energy_ev -5259.26602

PM7_Electronic_Energy_ev -40382.76091

PM7_Dipole_Debye 2.29014

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.194

PM7_LUMO_Energy_ev -1.652

PM7_COSMO_Area_square_ang 379.97

PM7_COSMO_Volue_cubic_ang 444.64

PM7_Electron_Affinity_ev 1.652

PM7_Ionization_Energy_ev 9.194

PM7_Energy_Gap_ev 7.542

PM7_Global_Hardness_ev 3.771

PM7_Global_Softness_ev 0.26518164942985945

PM7_Chemical_Potential_ev -5.423

PM7_Electronigativity_ev 5.423

PM7_Back_Donation_Energy_ev -0.94275

PM7_Electrophilicity_ev 3.8993541500928135

OPENEYE_Name 2-[2-(2,4-difluorophenyl)-1,2,4-triazol-3-yl]-4,5-dihydro-[1]benzoxepino[5,4-d]thiazole-8-carboxamide

SMILES c1cc(cc2c1-c3c(sc(n3)c4ncnn4c5ccc(cc5F)F)CCO2)C(=O)N

Canonical_SMILES Fc1ccc(c(c1)F)n1ncnc1c1sc2c(n1)c1ccc(cc1OCC2)C(=O)N

InChI 1/C20H13F2N5O2S/c21-11-2-4-14(13(22)8-11)27-19(24-9-25-27)20-26-17-12-3-1-10(18(23)28)7-15(12)29-6-5-16(17)30-20/h1-4,7-9H,5-6H2,(H2,23,28)/f/h23H2

InChI_3D 1S/C20H13F2N5O2S/c21-11-2-4-14(13(22)8-11)27-19(24-9-25-27)20-26-17-12-3-1-10(18(23)28)7-15(12)29-6-5-16(17)30-20/h1-4,7-9H,5-6H2,(H2,23,28)

AuxInfo 1/1/N:2,4,1,3,19,20,5,6,7,9,12,8,13,10,11,15,14,18,16,17,28,29,25,21,22,23,24,26,27,30/F:m/rA:43nCCCCCCCCCCCCCCCCCCCCNNNNNOOFFSHHHHHHHHHHHHH/rB:d1;;d3;;;;s1;s2d5;s3;s5d8;s4d6;s6d10;s8;d14;;s16;s9;s15;s19;s7d16;d7;s14d17;s10s16s22;s18;d18;s11s20;s12;s13;s15s17;s1;s2;s3;s4;s5;s6;s7;s19;s19;s20;s20;s25;s25;/rC:-3.5446,3.8632,0;-3.9653,4.7704,0;-1.3761,3.7913,0;-1.3777,4.7913,0;-5.5366,4.0417,0;.3574,4.799,0;;-4.1198,3.0453,0;-4.9613,4.8597,0;-.5034,3.2926,0;-5.1158,3.1345,0;-.5154,5.2977,0;.3678,3.7939,0;-3.5686,2.2109,0;-3.8772,1.2598,0;-1.308,.9518,0;-2.2592,1.2604,0;-5.382,5.7668,0;-4.8133,.908,0;-5.672,1.4205,0;-1.0015,0,0;.3118,.9518,0;-2.5686,2.2114,0;-.5007,1.5426,0;-6.378,5.8561,0;-4.8067,6.5848,0;-5.8066,2.4114,0;-.5213,6.2977,0;1.2361,3.2978,0;-3.068,.6723,0;-3.0465,3.8186,0;-3.6776,5.1794,0;-1.8084,3.54,0;-1.8118,5.0394,0;-6.0346,4.0863,0;.7885,5.0522,0;.2934,-.4049,0;-4.5377,.4908,0;-5.1587,.5465,0;-5.8263,.945,0;-6.17,1.4652,0;-6.5884,6.3097,0;-6.6657,5.4471,0;

Duplicates CHEMBL5192406

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192406.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192406.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192406.sdf

Formula	C₂₀H₁₃F₂N₅O₂S
MW	425.41
InChIKey	PZDXZPWVGCQPBG-TWSYTRIPNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	43
Number_Heavy_Atoms	30
Number_Rings	5
Number_Bonds	47
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	7
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	3.12
logP	4.0701
PSA	124.16
MR	105.258
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-12.661
PM7_Total_Energy_ev	-5259.26602
PM7_Electronic_Energy_ev	-40382.76091
PM7_Dipole_Debye	2.29014
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.194
PM7_LUMO_Energy_ev	-1.652
PM7_COSMO_Area_square_ang	379.97
PM7_COSMO_Volue_cubic_ang	444.64
PM7_Electron_Affinity_ev	1.652
PM7_Ionization_Energy_ev	9.194
PM7_Energy_Gap_ev	7.542
PM7_Global_Hardness_ev	3.771
PM7_Global_Softness_ev	0.26518164942985945
PM7_Chemical_Potential_ev	-5.423
PM7_Electronigativity_ev	5.423
PM7_Back_Donation_Energy_ev	-0.94275
PM7_Electrophilicity_ev	3.8993541500928135
OPENEYE_Name	2-[2-(2,4-difluorophenyl)-1,2,4-triazol-3-yl]-4,5-dihydro-[1]benzoxepino[5,4-d]thiazole-8-carboxamide
SMILES	c1cc(cc2c1-c3c(sc(n3)c4ncnn4c5ccc(cc5F)F)CCO2)C(=O)N
Canonical_SMILES	Fc1ccc(c(c1)F)n1ncnc1c1sc2c(n1)c1ccc(cc1OCC2)C(=O)N
InChI	1/C20H13F2N5O2S/c21-11-2-4-14(13(22)8-11)27-19(24-9-25-27)20-26-17-12-3-1-10(18(23)28)7-15(12)29-6-5-16(17)30-20/h1-4,7-9H,5-6H2,(H2,23,28)/f/h23H2
InChI_3D	1S/C20H13F2N5O2S/c21-11-2-4-14(13(22)8-11)27-19(24-9-25-27)20-26-17-12-3-1-10(18(23)28)7-15(12)29-6-5-16(17)30-20/h1-4,7-9H,5-6H2,(H2,23,28)
AuxInfo	1/1/N:2,4,1,3,19,20,5,6,7,9,12,8,13,10,11,15,14,18,16,17,28,29,25,21,22,23,24,26,27,30/F:m/rA:43nCCCCCCCCCCCCCCCCCCCCNNNNNOOFFSHHHHHHHHHHHHH/rB:d1;;d3;;;;s1;s2d5;s3;s5d8;s4d6;s6d10;s8;d14;;s16;s9;s15;s19;s7d16;d7;s14d17;s10s16s22;s18;d18;s11s20;s12;s13;s15s17;s1;s2;s3;s4;s5;s6;s7;s19;s19;s20;s20;s25;s25;/rC:-3.5446,3.8632,0;-3.9653,4.7704,0;-1.3761,3.7913,0;-1.3777,4.7913,0;-5.5366,4.0417,0;.3574,4.799,0;;-4.1198,3.0453,0;-4.9613,4.8597,0;-.5034,3.2926,0;-5.1158,3.1345,0;-.5154,5.2977,0;.3678,3.7939,0;-3.5686,2.2109,0;-3.8772,1.2598,0;-1.308,.9518,0;-2.2592,1.2604,0;-5.382,5.7668,0;-4.8133,.908,0;-5.672,1.4205,0;-1.0015,0,0;.3118,.9518,0;-2.5686,2.2114,0;-.5007,1.5426,0;-6.378,5.8561,0;-4.8067,6.5848,0;-5.8066,2.4114,0;-.5213,6.2977,0;1.2361,3.2978,0;-3.068,.6723,0;-3.0465,3.8186,0;-3.6776,5.1794,0;-1.8084,3.54,0;-1.8118,5.0394,0;-6.0346,4.0863,0;.7885,5.0522,0;.2934,-.4049,0;-4.5377,.4908,0;-5.1587,.5465,0;-5.8263,.945,0;-6.17,1.4652,0;-6.5884,6.3097,0;-6.6657,5.4471,0;
Duplicates	CHEMBL5192406
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192406.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192406.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192406.sdf