CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5187441 (2529357)

Formula C₂₀H₁₇N₇O₄S

MW 451.46

InChIKey PXDPFFKXKJQMBY-QVUQFMIFNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 49

Number_Heavy_Atoms 32

Number_Rings 5

Number_Bonds 53

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 1.18

logP 2.0802

PSA 183.19

MR 115.555

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 6.55079

PM7_Total_Energy_ev -5344.45711

PM7_Electronic_Energy_ev -48361.2428

PM7_Dipole_Debye 4.25622

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.556

PM7_LUMO_Energy_ev -1.032

PM7_COSMO_Area_square_ang 359.09

PM7_COSMO_Volue_cubic_ang 508.74

PM7_Electron_Affinity_ev 1.032

PM7_Ionization_Energy_ev 8.556

PM7_Energy_Gap_ev 7.524

PM7_Global_Hardness_ev 3.762

PM7_Global_Softness_ev 0.2658160552897395

PM7_Chemical_Potential_ev -4.794

PM7_Electronigativity_ev 4.794

PM7_Back_Donation_Energy_ev -0.9405

PM7_Electrophilicity_ev 3.05455023923445

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

SMILES c1ccc2c(c1)cc(s2)C(Cn3nc(nn3)Cn4cnc5c(c4=O)c(c(o5)C)C(=O)N)O

Canonical_SMILES O[C@H](c1cc2c(s1)cccc2)Cn1nnc(n1)Cn1cnc2c(c1=O)c(C(=O)N)c(o2)C

InChI 1/C20H17N7O4S/c1-10-16(18(21)29)17-19(31-10)22-9-26(20(17)30)8-15-23-25-27(24-15)7-12(28)14-6-11-4-2-3-5-13(11)32-14/h2-6,9,12,28H,7-8H2,1H3,(H2,21,29)/f/h21H2

InChI_3D 1S/C20H17N7O4S/c1-10-16(18(21)29)17-19(31-10)22-9-26(20(17)30)8-15-23-25-27(24-15)7-12(28)14-6-11-4-2-3-5-13(11)32-14/h2-6,9,12,28H,7-8H2,1H3,(H2,21,29)/t12-/m0/s1

AuxInfo 1/1/N:17,1,2,3,4,5,19,18,14,10,6,20,9,11,13,8,7,16,12,15,27,24,21,22,23,26,25,31,29,28,30,32/F:m/rA:49cCCCCCCCCCCCCCCCCCCCCNNNNNNNOOOOSHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d3s5;;s7;d4s6;d8;d5;d7;;;s7;s8;s10;s13;;s11s19;s13;d13;d21;s12d14;s19s22s23;s14s15s18;s16;d15;d16;s10s12;s20;s9s11;s1;s2;s3;s4;s5;s14;s17;s17;s17;s18;s18;s19;s19;s20;s27;s27;s31;/rC:-4.9137,-8.1531,0;-5.8324,-7.7436,0;-4.1056,-7.563,0;-5.9429,-6.7439,0;-3.5314,-5.8199,0;-4.2058,-6.568,0;1.736,-.0012,0;2.6938,-.3125,0;-5.1255,-6.158,0;3.2858,.5023,0;-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;4.2858,.5024,0;-.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;2.6938,1.3169,0;-4.5409,-3.627,0;-5.0197,-5.1565,0;-4.861,-8.6503,0;-6.2361,-8.0384,0;-3.649,-7.7668,0;-6.3996,-6.5403,0;-3.0342,-5.8725,0;-.4337,1.2545,0;4.2858,1.0024,0;4.2858,.0024,0;4.7858,.5024,0;-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 CHEMBL5187441

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187441.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187441.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187441.sdf

Formula	C₂₀H₁₇N₇O₄S
MW	451.46
InChIKey	PXDPFFKXKJQMBY-QVUQFMIFNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	49
Number_Heavy_Atoms	32
Number_Rings	5
Number_Bonds	53
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	1.18
logP	2.0802
PSA	183.19
MR	115.555
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	6.55079
PM7_Total_Energy_ev	-5344.45711
PM7_Electronic_Energy_ev	-48361.2428
PM7_Dipole_Debye	4.25622
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.556
PM7_LUMO_Energy_ev	-1.032
PM7_COSMO_Area_square_ang	359.09
PM7_COSMO_Volue_cubic_ang	508.74
PM7_Electron_Affinity_ev	1.032
PM7_Ionization_Energy_ev	8.556
PM7_Energy_Gap_ev	7.524
PM7_Global_Hardness_ev	3.762
PM7_Global_Softness_ev	0.2658160552897395
PM7_Chemical_Potential_ev	-4.794
PM7_Electronigativity_ev	4.794
PM7_Back_Donation_Energy_ev	-0.9405
PM7_Electrophilicity_ev	3.05455023923445
OPENEYE_Name	3-[[2-[(2~{S})-2-(benzothiophen-2-yl)-2-hydroxy-ethyl]tetrazol-5-yl]methyl]-6-methyl-4-oxo-furo[2,3-d]pyrimidine-5-carboxamide
SMILES	c1ccc2c(c1)cc(s2)C(Cn3nc(nn3)Cn4cnc5c(c4=O)c(c(o5)C)C(=O)N)O
Canonical_SMILES	O[C@H](c1cc2c(s1)cccc2)Cn1nnc(n1)Cn1cnc2c(c1=O)c(C(=O)N)c(o2)C
InChI	1/C20H17N7O4S/c1-10-16(18(21)29)17-19(31-10)22-9-26(20(17)30)8-15-23-25-27(24-15)7-12(28)14-6-11-4-2-3-5-13(11)32-14/h2-6,9,12,28H,7-8H2,1H3,(H2,21,29)/f/h21H2
InChI_3D	1S/C20H17N7O4S/c1-10-16(18(21)29)17-19(31-10)22-9-26(20(17)30)8-15-23-25-27(24-15)7-12(28)14-6-11-4-2-3-5-13(11)32-14/h2-6,9,12,28H,7-8H2,1H3,(H2,21,29)/t12-/m0/s1
AuxInfo	1/1/N:17,1,2,3,4,5,19,18,14,10,6,20,9,11,13,8,7,16,12,15,27,24,21,22,23,26,25,31,29,28,30,32/F:m/rA:49cCCCCCCCCCCCCCCCCCCCCNNNNNNNOOOOSHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d3s5;;s7;d4s6;d8;d5;d7;;;s7;s8;s10;s13;;s11s19;s13;d13;d21;s12d14;s19s22s23;s14s15s18;s16;d15;d16;s10s12;s20;s9s11;s1;s2;s3;s4;s5;s14;s17;s17;s17;s18;s18;s19;s19;s20;s27;s27;s31;/rC:-4.9137,-8.1531,0;-5.8324,-7.7436,0;-4.1056,-7.563,0;-5.9429,-6.7439,0;-3.5314,-5.8199,0;-4.2058,-6.568,0;1.736,-.0012,0;2.6938,-.3125,0;-5.1255,-6.158,0;3.2858,.5023,0;-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;4.2858,.5024,0;-.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;2.6938,1.3169,0;-4.5409,-3.627,0;-5.0197,-5.1565,0;-4.861,-8.6503,0;-6.2361,-8.0384,0;-3.649,-7.7668,0;-6.3996,-6.5403,0;-3.0342,-5.8725,0;-.4337,1.2545,0;4.2858,1.0024,0;4.2858,.0024,0;4.7858,.5024,0;-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	CHEMBL5187441
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187441.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187441.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187441.sdf