CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5185597 (2527389)

Formula C₁₉H₁₄FN₇O₄S

MW 455.42

InChIKey MJZFLVZBZCNKDO-QVUQFMIFNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 46

Number_Heavy_Atoms 32

Number_Rings 5

Number_Bonds 50

Rotat_Bonds 7

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 11

HB_Donor 2

HB_Acceptor 6

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 11

Lipinski_Violations 1

XLogP3 0

XLogP 0.74

logP 1.9109

PSA 183.19

MR 110.547

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -25.53216

PM7_Total_Energy_ev -5646.29375

PM7_Electronic_Energy_ev -48765.71947

PM7_Dipole_Debye 6.23652

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.25

PM7_LUMO_Energy_ev -1.386

PM7_COSMO_Area_square_ang 353.96

PM7_COSMO_Volue_cubic_ang 491.74

PM7_Electron_Affinity_ev 1.386

PM7_Ionization_Energy_ev 9.25

PM7_Energy_Gap_ev 7.864

PM7_Global_Hardness_ev 3.932

PM7_Global_Softness_ev 0.254323499491353

PM7_Chemical_Potential_ev -5.318

PM7_Electronigativity_ev 5.318

PM7_Back_Donation_Energy_ev -0.983

PM7_Electrophilicity_ev 3.5962772126144458

OPENEYE_Name 3-[[2-[(2~{S})-2-(5-fluorobenzofuran-2-yl)-2-hydroxy-ethyl]tetrazol-5-yl]methyl]-4-oxo-thieno[2,3-d]pyrimidine-5-carboxamide

SMILES c1cc(cc2c1oc(c2)C(Cn3nc(nn3)Cn4cnc5c(c4=O)c(cs5)C(=O)N)O)F

Canonical_SMILES Fc1ccc2c(c1)cc(o2)[C@H](Cn1nnc(n1)Cn1cnc2c(c1=O)c(cs2)C(=O)N)O

InChI 1/C19H14FN7O4S/c20-10-1-2-13-9(3-10)4-14(31-13)12(28)5-27-24-15(23-25-27)6-26-8-22-18-16(19(26)30)11(7-32-18)17(21)29/h1-4,7-8,12,28H,5-6H2,(H2,21,29)/f/h21H2

InChI_3D 1S/C19H14FN7O4S/c20-10-1-2-13-9(3-10)4-14(31-13)12(28)5-27-24-15(23-25-27)6-26-8-22-18-16(19(26)30)11(7-32-18)17(21)29/h1-4,7-8,12,28H,5-6H2,(H2,21,29)/t12-/m0/s1

AuxInfo 1/1/N:2,1,3,4,18,17,5,14,6,10,8,19,9,11,13,7,16,12,15,31,26,23,20,21,22,25,24,30,28,27,29,32/F:m/rA:46cCCCCCCCCCCCCCCCCCCCNNNNNNNOOOOFSHHHHHHHHHHHHHH/rB:d1;;;;s3s4;;d5s7;s1d6;s2d3;d4;d7;;;s7;s8;s13;;s11s18;s13;d13;d20;s12d14;s18s21s22;s14s15s17;s16;d15;d16;s9s11;s19;s10;s5s12;s1;s2;s3;s4;s5;s14;s17;s17;s18;s18;s19;s26;s26;s30;/rC:-5.9429,-6.7439,0;-5.8324,-7.7436,0;-4.1056,-7.563,0;-3.5314,-5.8199,0;3.2858,.5023,0;-4.2058,-6.568,0;1.736,-.0012,0;2.6938,-.3125,0;-5.1255,-6.158,0;-4.9137,-8.1531,0;-4.0346,-4.9475,0;1.736,1.0058,0;-1.7306,-1.0025,0;0,1.0058,0;.868,-.4978,0;3.0028,-1.2636,0;-.8653,-.5013,0;-3.2204,-3.1207,0;-3.6275,-4.0341,0;-2.6435,-.5943,0;-1.8307,-1.9979,0;-3.3129,-1.3392,0;.868,1.5138,0;-2.8132,-2.2073,0;;3.9809,-1.4715,0;.8675,-1.4978,0;2.3336,-2.0067,0;-5.0197,-5.1565,0;-4.5409,-3.627,0;-4.8082,-9.1475,0;2.6938,1.3169,0;-6.3996,-6.5403,0;-6.2361,-8.0384,0;-3.649,-7.7668,0;-3.0342,-5.8725,0;3.7858,.5023,0;-.4337,1.2545,0;-1.1159,-.0686,0;-.6147,-.9339,0;-3.6771,-2.9172,0;-2.7637,-3.3243,0;-3.1708,-4.2377,0;4.3155,-1.1,0;4.1354,-1.9471,0;-4.9455,-3.9207,0;

Duplicates CHEMBL5185597

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185597.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185597.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185597.sdf

Formula	C₁₉H₁₄FN₇O₄S
MW	455.42
InChIKey	MJZFLVZBZCNKDO-QVUQFMIFNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	46
Number_Heavy_Atoms	32
Number_Rings	5
Number_Bonds	50
Rotat_Bonds	7
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	11
HB_Donor	2
HB_Acceptor	6
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	11
Lipinski_Violations	1
XLogP3	0
XLogP	0.74
logP	1.9109
PSA	183.19
MR	110.547
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-25.53216
PM7_Total_Energy_ev	-5646.29375
PM7_Electronic_Energy_ev	-48765.71947
PM7_Dipole_Debye	6.23652
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.25
PM7_LUMO_Energy_ev	-1.386
PM7_COSMO_Area_square_ang	353.96
PM7_COSMO_Volue_cubic_ang	491.74
PM7_Electron_Affinity_ev	1.386
PM7_Ionization_Energy_ev	9.25
PM7_Energy_Gap_ev	7.864
PM7_Global_Hardness_ev	3.932
PM7_Global_Softness_ev	0.254323499491353
PM7_Chemical_Potential_ev	-5.318
PM7_Electronigativity_ev	5.318
PM7_Back_Donation_Energy_ev	-0.983
PM7_Electrophilicity_ev	3.5962772126144458
OPENEYE_Name	3-[[2-[(2~{S})-2-(5-fluorobenzofuran-2-yl)-2-hydroxy-ethyl]tetrazol-5-yl]methyl]-4-oxo-thieno[2,3-d]pyrimidine-5-carboxamide
SMILES	c1cc(cc2c1oc(c2)C(Cn3nc(nn3)Cn4cnc5c(c4=O)c(cs5)C(=O)N)O)F
Canonical_SMILES	Fc1ccc2c(c1)cc(o2)[C@H](Cn1nnc(n1)Cn1cnc2c(c1=O)c(cs2)C(=O)N)O
InChI	1/C19H14FN7O4S/c20-10-1-2-13-9(3-10)4-14(31-13)12(28)5-27-24-15(23-25-27)6-26-8-22-18-16(19(26)30)11(7-32-18)17(21)29/h1-4,7-8,12,28H,5-6H2,(H2,21,29)/f/h21H2
InChI_3D	1S/C19H14FN7O4S/c20-10-1-2-13-9(3-10)4-14(31-13)12(28)5-27-24-15(23-25-27)6-26-8-22-18-16(19(26)30)11(7-32-18)17(21)29/h1-4,7-8,12,28H,5-6H2,(H2,21,29)/t12-/m0/s1
AuxInfo	1/1/N:2,1,3,4,18,17,5,14,6,10,8,19,9,11,13,7,16,12,15,31,26,23,20,21,22,25,24,30,28,27,29,32/F:m/rA:46cCCCCCCCCCCCCCCCCCCCNNNNNNNOOOOFSHHHHHHHHHHHHHH/rB:d1;;;;s3s4;;d5s7;s1d6;s2d3;d4;d7;;;s7;s8;s13;;s11s18;s13;d13;d20;s12d14;s18s21s22;s14s15s17;s16;d15;d16;s9s11;s19;s10;s5s12;s1;s2;s3;s4;s5;s14;s17;s17;s18;s18;s19;s26;s26;s30;/rC:-5.9429,-6.7439,0;-5.8324,-7.7436,0;-4.1056,-7.563,0;-3.5314,-5.8199,0;3.2858,.5023,0;-4.2058,-6.568,0;1.736,-.0012,0;2.6938,-.3125,0;-5.1255,-6.158,0;-4.9137,-8.1531,0;-4.0346,-4.9475,0;1.736,1.0058,0;-1.7306,-1.0025,0;0,1.0058,0;.868,-.4978,0;3.0028,-1.2636,0;-.8653,-.5013,0;-3.2204,-3.1207,0;-3.6275,-4.0341,0;-2.6435,-.5943,0;-1.8307,-1.9979,0;-3.3129,-1.3392,0;.868,1.5138,0;-2.8132,-2.2073,0;;3.9809,-1.4715,0;.8675,-1.4978,0;2.3336,-2.0067,0;-5.0197,-5.1565,0;-4.5409,-3.627,0;-4.8082,-9.1475,0;2.6938,1.3169,0;-6.3996,-6.5403,0;-6.2361,-8.0384,0;-3.649,-7.7668,0;-3.0342,-5.8725,0;3.7858,.5023,0;-.4337,1.2545,0;-1.1159,-.0686,0;-.6147,-.9339,0;-3.6771,-2.9172,0;-2.7637,-3.3243,0;-3.1708,-4.2377,0;4.3155,-1.1,0;4.1354,-1.9471,0;-4.9455,-3.9207,0;
Duplicates	CHEMBL5185597
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185597.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185597.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185597.sdf