CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5196336 (2539107)

Formula C₁₆H₁₄ClN₇O₄S

MW 435.84

InChIKey JTULPMHYGMMBHH-DZQCGVKKNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 43

Number_Heavy_Atoms 29

Number_Rings 4

Number_Bonds 46

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 0.56

logP 1.5804

PSA 183.19

MR 103.059

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -2.8014

PM7_Total_Energy_ev -5079.25689

PM7_Electronic_Energy_ev -41906.7771

PM7_Dipole_Debye 6.45141

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.311

PM7_LUMO_Energy_ev -1.213

PM7_COSMO_Area_square_ang 350.11

PM7_COSMO_Volue_cubic_ang 472.19

PM7_Electron_Affinity_ev 1.213

PM7_Ionization_Energy_ev 9.311

PM7_Energy_Gap_ev 8.098

PM7_Global_Hardness_ev 4.049

PM7_Global_Softness_ev 0.24697456162015313

PM7_Chemical_Potential_ev -5.262

PM7_Electronigativity_ev 5.262

PM7_Back_Donation_Energy_ev -1.01225

PM7_Electrophilicity_ev 3.4191953568782414

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

SMILES c1cc(sc1C(Cn2nc(nn2)Cn3cnc4c(c3=O)c(c(o4)C(=O)N)C)O)Cl

Canonical_SMILES Clc1ccc(s1)[C@H](Cn1nnc(n1)Cn1cnc2c(c1=O)c(C)c(o2)C(=O)N)O

InChI 1/C16H14ClN7O4S/c1-7-12-15(28-13(7)14(18)26)19-6-23(16(12)27)5-11-20-22-24(21-11)4-8(25)9-2-3-10(17)29-9/h2-3,6,8,25H,4-5H2,1H3,(H2,18,26)/f/h18H2

InChI_3D 1S/C16H14ClN7O4S/c1-7-12-15(28-13(7)14(18)26)19-6-23(16(12)27)5-11-20-22-24(21-11)4-8(25)9-2-3-10(17)29-9/h2-3,6,8,25H,4-5H2,1H3,(H2,18,26)/t8-/m0/s1

AuxInfo 1/1/N:13,1,2,15,14,10,4,16,6,8,9,3,5,12,7,11,29,23,20,17,18,19,22,21,27,25,24,26,28/F:m/rA:43cCCCCCCCCCCCCCCCCNNNNNNNOOOOSClHHHHHHHHHHHHHH/rB:s1;;s3;d4;d1;d3;d2;;;s3;s5;s4;s9;;s6s15;s9;d9;d17;s7d10;s15s18s19;s10s11s14;s12;d11;d12;s5s7;s16;s6s8;s8;s1;s2;s10;s13;s13;s13;s14;s14;s15;s15;s16;s23;s23;s27;/rC:-5.0134,-5.152,0;-5.1189,-6.1479,0;1.736,-.0012,0;2.6938,-.3125,0;3.2858,.5023,0;-4.0346,-4.9475,0;1.736,1.0058,0;-4.2052,-6.5583,0;-1.7306,-1.0025,0;0,1.0058,0;.868,-.4978,0;4.2858,.5024,0;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;;4.7858,1.3684,0;.8675,-1.4978,0;4.7859,-.3636,0;2.6938,1.3169,0;-4.5409,-3.627,0;-3.5321,-5.8125,0;-3.9995,-7.5369,0;-5.3842,-4.8166,0;-5.5524,-6.397,0;-.4337,1.2545,0;3.4783,-1.1091,0;2.5272,-1.4181,0;3.1573,-1.7391,0;-1.1159,-.0686,0;-.6147,-.9339,0;-3.6771,-2.9172,0;-2.7637,-3.3243,0;-3.1708,-4.2377,0;4.5357,1.8014,0;5.2858,1.3684,0;-4.9455,-3.9207,0;

Duplicates CHEMBL5196336

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196336.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196336.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196336.sdf

Formula	C₁₆H₁₄ClN₇O₄S
MW	435.84
InChIKey	JTULPMHYGMMBHH-DZQCGVKKNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	43
Number_Heavy_Atoms	29
Number_Rings	4
Number_Bonds	46
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	0.56
logP	1.5804
PSA	183.19
MR	103.059
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-2.8014
PM7_Total_Energy_ev	-5079.25689
PM7_Electronic_Energy_ev	-41906.7771
PM7_Dipole_Debye	6.45141
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.311
PM7_LUMO_Energy_ev	-1.213
PM7_COSMO_Area_square_ang	350.11
PM7_COSMO_Volue_cubic_ang	472.19
PM7_Electron_Affinity_ev	1.213
PM7_Ionization_Energy_ev	9.311
PM7_Energy_Gap_ev	8.098
PM7_Global_Hardness_ev	4.049
PM7_Global_Softness_ev	0.24697456162015313
PM7_Chemical_Potential_ev	-5.262
PM7_Electronigativity_ev	5.262
PM7_Back_Donation_Energy_ev	-1.01225
PM7_Electrophilicity_ev	3.4191953568782414
OPENEYE_Name	3-[[2-[(2~{S})-2-(5-chloro-2-thienyl)-2-hydroxy-ethyl]tetrazol-5-yl]methyl]-5-methyl-4-oxo-furo[2,3-d]pyrimidine-6-carboxamide
SMILES	c1cc(sc1C(Cn2nc(nn2)Cn3cnc4c(c3=O)c(c(o4)C(=O)N)C)O)Cl
Canonical_SMILES	Clc1ccc(s1)[C@H](Cn1nnc(n1)Cn1cnc2c(c1=O)c(C)c(o2)C(=O)N)O
InChI	1/C16H14ClN7O4S/c1-7-12-15(28-13(7)14(18)26)19-6-23(16(12)27)5-11-20-22-24(21-11)4-8(25)9-2-3-10(17)29-9/h2-3,6,8,25H,4-5H2,1H3,(H2,18,26)/f/h18H2
InChI_3D	1S/C16H14ClN7O4S/c1-7-12-15(28-13(7)14(18)26)19-6-23(16(12)27)5-11-20-22-24(21-11)4-8(25)9-2-3-10(17)29-9/h2-3,6,8,25H,4-5H2,1H3,(H2,18,26)/t8-/m0/s1
AuxInfo	1/1/N:13,1,2,15,14,10,4,16,6,8,9,3,5,12,7,11,29,23,20,17,18,19,22,21,27,25,24,26,28/F:m/rA:43cCCCCCCCCCCCCCCCCNNNNNNNOOOOSClHHHHHHHHHHHHHH/rB:s1;;s3;d4;d1;d3;d2;;;s3;s5;s4;s9;;s6s15;s9;d9;d17;s7d10;s15s18s19;s10s11s14;s12;d11;d12;s5s7;s16;s6s8;s8;s1;s2;s10;s13;s13;s13;s14;s14;s15;s15;s16;s23;s23;s27;/rC:-5.0134,-5.152,0;-5.1189,-6.1479,0;1.736,-.0012,0;2.6938,-.3125,0;3.2858,.5023,0;-4.0346,-4.9475,0;1.736,1.0058,0;-4.2052,-6.5583,0;-1.7306,-1.0025,0;0,1.0058,0;.868,-.4978,0;4.2858,.5024,0;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;;4.7858,1.3684,0;.8675,-1.4978,0;4.7859,-.3636,0;2.6938,1.3169,0;-4.5409,-3.627,0;-3.5321,-5.8125,0;-3.9995,-7.5369,0;-5.3842,-4.8166,0;-5.5524,-6.397,0;-.4337,1.2545,0;3.4783,-1.1091,0;2.5272,-1.4181,0;3.1573,-1.7391,0;-1.1159,-.0686,0;-.6147,-.9339,0;-3.6771,-2.9172,0;-2.7637,-3.3243,0;-3.1708,-4.2377,0;4.5357,1.8014,0;5.2858,1.3684,0;-4.9455,-3.9207,0;
Duplicates	CHEMBL5196336
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196336.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196336.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196336.sdf