CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5197817_s0_t1 (2540715)

Formula C₂₁H₁₆F₂N₅O₂S

MW 440.45

InChIKey UUEQJJPDWJRBAN-UZLDISINNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 47

Number_Heavy_Atoms 31

Number_Rings 5

Number_Bonds 51

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 7

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 4.21

logP 4.8453

PSA 127.06

MR 111.028

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 145.93856

PM7_Total_Energy_ev -5415.4029

PM7_Electronic_Energy_ev -43877.38805

PM7_Dipole_Debye 18.56388

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.52

PM7_LUMO_Energy_ev -5.533

PM7_COSMO_Area_square_ang 393.23

PM7_COSMO_Volue_cubic_ang 473.47

PM7_Electron_Affinity_ev 5.533

PM7_Ionization_Energy_ev 11.52

PM7_Energy_Gap_ev 5.987

PM7_Global_Hardness_ev 2.9935

PM7_Global_Softness_ev 0.3340571237681644

PM7_Chemical_Potential_ev -8.5265

PM7_Electronigativity_ev 8.5265

PM7_Back_Donation_Energy_ev -0.748375

PM7_Electrophilicity_ev 12.1431772590613

OPENEYE_Name (4~{S})-2-[2-(2,4-difluorophenyl)-1~{H}-1,2,4-triazol-2-ium-3-yl]-4-methyl-4,5-dihydro-[1]benzoxepino[5,4-d]thiazole-8-carboxamide

SMILES c1cc(cc2c1-c3c(sc(n3)c4nc[nH][n+]4c5ccc(cc5F)F)C(CO2)C)C(=O)N

Canonical_SMILES Fc1ccc(c(c1)F)n1[nH]cnc1c1sc2c(n1)c1ccc(cc1OC[C@@H]2C)C(=O)N

InChI 1/C21H15F2N5O2S/c1-10-8-30-16-6-11(19(24)29)2-4-13(16)17-18(10)31-21(27-17)20-25-9-26-28(20)15-5-3-12(22)7-14(15)23/h2-7,9-10H,8H2,1H3,(H2,24,29)/p+1/fC21H16F2N5O2S/h26H,24H2/q+1

InChI_3D 1S/C21H16F2N5O2S/c1-10-8-30-16-6-11(19(24)29)2-4-13(16)17-18(10)31-21(27-17)20-25-9-26-28(20)15-5-3-12(22)7-14(15)23/h2-7,9-10H,8H2,1H3,(H2,24,29)(H,25,26)/t10-/m0/s1

AuxInfo 1/5/N:21,2,4,1,3,5,6,19,7,20,9,12,8,13,10,11,14,15,18,16,17,29,30,26,22,23,24,25,27,28,31/F:m/rA:47cCCCCCCCCCCCCCCCCCCCCCNNNN+NOOFFSHHHHHHHHHHHHHHHH/rB:d1;;d3;;;;s1;s2d5;s3;s5d8;s4d6;s6d10;s8;d14;;s16;s9;;s15s19;s20;d7s16;s7;s14d17;s10d16s23;s18;d18;s11s19;s12;s13;s15s17;s1;s2;s3;s4;s5;s6;s7;s19;s19;s20;s21;s21;s21;s23;s26;s26;/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;-5.672,1.4205,0;-4.8133,.908,0;-3.8486,-.5521,0;-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;-5.8263,.945,0;-6.17,1.4652,0;-5.1587,.5465,0;-3.4315,-.2765,0;-4.2658,-.8277,0;-3.573,-.9693,0;.7875,1.1056,0;-6.5884,6.3097,0;-6.6657,5.4471,0;

Duplicates CHEMBL5197817_s0_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197817_s0_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197817_s0_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197817_s0_t1.sdf

Formula	C₂₁H₁₆F₂N₅O₂S
MW	440.45
InChIKey	UUEQJJPDWJRBAN-UZLDISINNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	47
Number_Heavy_Atoms	31
Number_Rings	5
Number_Bonds	51
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	7
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	4.21
logP	4.8453
PSA	127.06
MR	111.028
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	145.93856
PM7_Total_Energy_ev	-5415.4029
PM7_Electronic_Energy_ev	-43877.38805
PM7_Dipole_Debye	18.56388
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.52
PM7_LUMO_Energy_ev	-5.533
PM7_COSMO_Area_square_ang	393.23
PM7_COSMO_Volue_cubic_ang	473.47
PM7_Electron_Affinity_ev	5.533
PM7_Ionization_Energy_ev	11.52
PM7_Energy_Gap_ev	5.987
PM7_Global_Hardness_ev	2.9935
PM7_Global_Softness_ev	0.3340571237681644
PM7_Chemical_Potential_ev	-8.5265
PM7_Electronigativity_ev	8.5265
PM7_Back_Donation_Energy_ev	-0.748375
PM7_Electrophilicity_ev	12.1431772590613
OPENEYE_Name	(4~{S})-2-[2-(2,4-difluorophenyl)-1~{H}-1,2,4-triazol-2-ium-3-yl]-4-methyl-4,5-dihydro-[1]benzoxepino[5,4-d]thiazole-8-carboxamide
SMILES	c1cc(cc2c1-c3c(sc(n3)c4nc[nH][n+]4c5ccc(cc5F)F)C(CO2)C)C(=O)N
Canonical_SMILES	Fc1ccc(c(c1)F)n1[nH]cnc1c1sc2c(n1)c1ccc(cc1OC[C@@H]2C)C(=O)N
InChI	1/C21H15F2N5O2S/c1-10-8-30-16-6-11(19(24)29)2-4-13(16)17-18(10)31-21(27-17)20-25-9-26-28(20)15-5-3-12(22)7-14(15)23/h2-7,9-10H,8H2,1H3,(H2,24,29)/p+1/fC21H16F2N5O2S/h26H,24H2/q+1
InChI_3D	1S/C21H16F2N5O2S/c1-10-8-30-16-6-11(19(24)29)2-4-13(16)17-18(10)31-21(27-17)20-25-9-26-28(20)15-5-3-12(22)7-14(15)23/h2-7,9-10H,8H2,1H3,(H2,24,29)(H,25,26)/t10-/m0/s1
AuxInfo	1/5/N:21,2,4,1,3,5,6,19,7,20,9,12,8,13,10,11,14,15,18,16,17,29,30,26,22,23,24,25,27,28,31/F:m/rA:47cCCCCCCCCCCCCCCCCCCCCCNNNN+NOOFFSHHHHHHHHHHHHHHHH/rB:d1;;d3;;;;s1;s2d5;s3;s5d8;s4d6;s6d10;s8;d14;;s16;s9;;s15s19;s20;d7s16;s7;s14d17;s10d16s23;s18;d18;s11s19;s12;s13;s15s17;s1;s2;s3;s4;s5;s6;s7;s19;s19;s20;s21;s21;s21;s23;s26;s26;/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;-5.672,1.4205,0;-4.8133,.908,0;-3.8486,-.5521,0;-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;-5.8263,.945,0;-6.17,1.4652,0;-5.1587,.5465,0;-3.4315,-.2765,0;-4.2658,-.8277,0;-3.573,-.9693,0;.7875,1.1056,0;-6.5884,6.3097,0;-6.6657,5.4471,0;
Duplicates	CHEMBL5197817_s0_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197817_s0_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197817_s0_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197817_s0_t1.sdf