CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5197125 (2539977)

Formula C₁₉H₁₄FN₇O₃S₂

MW 471.48

InChIKey IPTVTUDAXHBJAB-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 10

HB_Donor 2

HB_Acceptor 6

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 10

Lipinski_Violations 0

XLogP3 0

XLogP 1.48

logP 2.3794

PSA 198.29

MR 116.158

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 2.92905

PM7_Total_Energy_ev -5528.55003

PM7_Electronic_Energy_ev -48152.6304

PM7_Dipole_Debye 6.72629

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.816

PM7_LUMO_Energy_ev -1.369

PM7_COSMO_Area_square_ang 360.33

PM7_COSMO_Volue_cubic_ang 515.28

PM7_Electron_Affinity_ev 1.369

PM7_Ionization_Energy_ev 8.816

PM7_Energy_Gap_ev 7.447

PM7_Global_Hardness_ev 3.7235

PM7_Global_Softness_ev 0.26856452262656105

PM7_Chemical_Potential_ev -5.0925

PM7_Electronigativity_ev 5.0925

PM7_Back_Donation_Energy_ev -0.930875

PM7_Electrophilicity_ev 3.482416577145159

OPENEYE_Name 3-[[2-[(2~{S})-2-(6-fluorobenzothiophen-2-yl)-2-hydroxy-ethyl]tetrazol-5-yl]methyl]-4-oxo-thieno[2,3-d]pyrimidine-5-carboxamide

SMILES c1cc(cc2c1cc(s2)C(Cn3nc(nn3)Cn4cnc5c(c4=O)c(cs5)C(=O)N)O)F

Canonical_SMILES Fc1ccc2c(c1)sc(c2)[C@H](Cn1nnc(n1)Cn1cnc2c(c1=O)c(cs2)C(=O)N)O

InChI 1/C19H14FN7O3S2/c20-10-2-1-9-3-14(32-13(9)4-10)12(28)5-27-24-15(23-25-27)6-26-8-22-18-16(19(26)30)11(7-31-18)17(21)29/h1-4,7-8,12,28H,5-6H2,(H2,21,29)/f/h21H2

InChI_3D 1S/C19H14FN7O3S2/c20-10-2-1-9-3-14(32-13(9)4-10)12(28)5-27-24-15(23-25-27)6-26-8-22-18-16(19(26)30)11(7-31-18)17(21)29/h1-4,7-8,12,28H,5-6H2,(H2,21,29)/t12-/m0/s1

AuxInfo 1/1/N:1,2,3,4,18,17,5,14,6,9,8,19,10,11,13,7,16,12,15,30,26,23,20,21,22,25,24,29,28,27,31,32/F:m/rA:46cCCCCCCCCCCCCCCCCCCCNNNNNNNOOOFSSHHHHHHHHHHHHHH/rB:d1;;;;s1s3;;d5s7;s2d4;s4d6;d3;d7;;;s7;s8;s13;;s11s18;s13;d13;d20;s12d14;s18s21s22;s14s15s17;s16;d15;d16;s19;s9;s5s12;s10s11;s1;s2;s3;s4;s5;s14;s17;s17;s18;s18;s19;s26;s26;s29;/rC:-4.1056,-7.563,0;-4.9137,-8.1531,0;-3.5314,-5.8199,0;-5.9429,-6.7439,0;3.2858,.5023,0;-4.2058,-6.568,0;1.736,-.0012,0;2.6938,-.3125,0;-5.8324,-7.7436,0;-5.1255,-6.158,0;-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;-4.5409,-3.627,0;-6.6399,-8.3333,0;2.6938,1.3169,0;-5.0197,-5.1565,0;-3.649,-7.7668,0;-4.861,-8.6503,0;-3.0342,-5.8725,0;-6.3996,-6.5403,0;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 CHEMBL5197125

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197125.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197125.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197125.sdf

Formula	C₁₉H₁₄FN₇O₃S₂
MW	471.48
InChIKey	IPTVTUDAXHBJAB-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	10
HB_Donor	2
HB_Acceptor	6
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	10
Lipinski_Violations	0
XLogP3	0
XLogP	1.48
logP	2.3794
PSA	198.29
MR	116.158
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	2.92905
PM7_Total_Energy_ev	-5528.55003
PM7_Electronic_Energy_ev	-48152.6304
PM7_Dipole_Debye	6.72629
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.816
PM7_LUMO_Energy_ev	-1.369
PM7_COSMO_Area_square_ang	360.33
PM7_COSMO_Volue_cubic_ang	515.28
PM7_Electron_Affinity_ev	1.369
PM7_Ionization_Energy_ev	8.816
PM7_Energy_Gap_ev	7.447
PM7_Global_Hardness_ev	3.7235
PM7_Global_Softness_ev	0.26856452262656105
PM7_Chemical_Potential_ev	-5.0925
PM7_Electronigativity_ev	5.0925
PM7_Back_Donation_Energy_ev	-0.930875
PM7_Electrophilicity_ev	3.482416577145159
OPENEYE_Name	3-[[2-[(2~{S})-2-(6-fluorobenzothiophen-2-yl)-2-hydroxy-ethyl]tetrazol-5-yl]methyl]-4-oxo-thieno[2,3-d]pyrimidine-5-carboxamide
SMILES	c1cc(cc2c1cc(s2)C(Cn3nc(nn3)Cn4cnc5c(c4=O)c(cs5)C(=O)N)O)F
Canonical_SMILES	Fc1ccc2c(c1)sc(c2)[C@H](Cn1nnc(n1)Cn1cnc2c(c1=O)c(cs2)C(=O)N)O
InChI	1/C19H14FN7O3S2/c20-10-2-1-9-3-14(32-13(9)4-10)12(28)5-27-24-15(23-25-27)6-26-8-22-18-16(19(26)30)11(7-31-18)17(21)29/h1-4,7-8,12,28H,5-6H2,(H2,21,29)/f/h21H2
InChI_3D	1S/C19H14FN7O3S2/c20-10-2-1-9-3-14(32-13(9)4-10)12(28)5-27-24-15(23-25-27)6-26-8-22-18-16(19(26)30)11(7-31-18)17(21)29/h1-4,7-8,12,28H,5-6H2,(H2,21,29)/t12-/m0/s1
AuxInfo	1/1/N:1,2,3,4,18,17,5,14,6,9,8,19,10,11,13,7,16,12,15,30,26,23,20,21,22,25,24,29,28,27,31,32/F:m/rA:46cCCCCCCCCCCCCCCCCCCCNNNNNNNOOOFSSHHHHHHHHHHHHHH/rB:d1;;;;s1s3;;d5s7;s2d4;s4d6;d3;d7;;;s7;s8;s13;;s11s18;s13;d13;d20;s12d14;s18s21s22;s14s15s17;s16;d15;d16;s19;s9;s5s12;s10s11;s1;s2;s3;s4;s5;s14;s17;s17;s18;s18;s19;s26;s26;s29;/rC:-4.1056,-7.563,0;-4.9137,-8.1531,0;-3.5314,-5.8199,0;-5.9429,-6.7439,0;3.2858,.5023,0;-4.2058,-6.568,0;1.736,-.0012,0;2.6938,-.3125,0;-5.8324,-7.7436,0;-5.1255,-6.158,0;-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;-4.5409,-3.627,0;-6.6399,-8.3333,0;2.6938,1.3169,0;-5.0197,-5.1565,0;-3.649,-7.7668,0;-4.861,-8.6503,0;-3.0342,-5.8725,0;-6.3996,-6.5403,0;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	CHEMBL5197125
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197125.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197125.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197125.sdf