CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5191766 (2534101)

Formula C₁₅H₁₅N₅O₅S

MW 377.37

InChIKey UJYVBUROJKUBCT-RWNJBZTENA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 41

Number_Heavy_Atoms 26

Number_Rings 3

Number_Bonds 43

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 10

HB_Donor 4

HB_Acceptor 6

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 10

Lipinski_Violations 0

XLogP3 0

XLogP -0.43

logP 3.2838

PSA 168.67

MR 94.4646

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -115.39441

PM7_Total_Energy_ev -4628.41255

PM7_Electronic_Energy_ev -34837.0781

PM7_Dipole_Debye 4.72287

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.529

PM7_LUMO_Energy_ev -0.511

PM7_COSMO_Area_square_ang 344.1

PM7_COSMO_Volue_cubic_ang 401.42

PM7_Electron_Affinity_ev 0.511

PM7_Ionization_Energy_ev 8.529

PM7_Energy_Gap_ev 8.018

PM7_Global_Hardness_ev 4.009

PM7_Global_Softness_ev 0.24943876278373658

PM7_Chemical_Potential_ev -4.52

PM7_Electronigativity_ev 4.52

PM7_Back_Donation_Energy_ev -1.00225

PM7_Electrophilicity_ev 2.548066849588426

OPENEYE_Name 3-[[4-[(2-amino-7~{H}-pyrrolo[2,3-d]pyrimidin-4-yl)oxy]phenyl]sulfamoyl]propanoic acid

SMILES c1cc(ccc1NS(=O)(=O)CCC(=O)O)Oc2c3cc[nH]c3nc(n2)N

Canonical_SMILES OC(=O)CCS(=O)(=O)Nc1ccc(cc1)Oc1nc(N)nc2c1cc[nH]2

InChI 1/C15H15N5O5S/c16-15-18-13-11(5-7-17-13)14(19-15)25-10-3-1-9(2-4-10)20-26(23,24)8-6-12(21)22/h1-5,7,20H,6,8H2,(H,21,22)(H3,16,17,18,19)/f/h17,21H,16H2

InChI_3D 1S/C15H15N5O5S/c16-15-18-13-11(5-7-17-13)14(19-15)25-10-3-1-9(2-4-10)20-26(23,24)8-6-12(21)22/h1-5,7,20H,6,8H2,(H,21,22)(H3,16,17,18,19)

AuxInfo 1/1/N:1,2,3,4,5,14,6,15,8,9,7,13,10,11,12,19,18,16,17,20,21,24,22,23,25,26/E:(1,2)(3,4)(21,22)(23,24)/F:1,2,3,4,5,14,6,15,8,9,7,13,10,11,12,19,18,16,17,20,24,21,22,23,25,26/E:(1,2)(3,4)(23,24)/CRV:26.6/rA:41nCCCCCCCCCCCCCCCNNNNNOOOOOSHHHHHHHHHHHHHHH/rB:;d1;s2;;d5;s5;s1d2;s3d4;d7;s7;;;s13;s14;s10d12;d11s12;s6s10;s12;s8;d13;;;s13;s9s11;s15s20d22d23;s1;s2;s3;s4;s5;s6;s14;s14;s15;s15;s18;s19;s19;s20;s24;/rC:-4.4358,1.7021,0;-3.5683,3.2046,0;-3.5653,1.1995,0;-2.6978,2.702,0;;.592,-.8146,0;-.9578,-.311,0;-4.4329,2.7021,0;-2.6918,1.6969,0;-.9578,-1.3181,0;-1.8258,.1969,0;-2.6938,-1.3168,0;-5.9484,7.5771,0;-5.9484,6.5771,0;-5.9484,5.5771,0;-1.8258,-1.8147,0;-2.6938,-.311,0;0,-1.6294,0;-4.2081,-2.1939,0;-5.9484,3.5771,0;-6.8145,8.0771,0;-6.9484,4.5771,0;-4.9484,4.5771,0;-5.0824,8.0771,0;-1.8258,1.1969,0;-5.9484,4.5771,0;-4.8692,1.4527,0;-3.569,3.7046,0;-3.5667,.6995,0;-2.2655,2.9533,0;.1545,.4755,0;1.092,-.8146,0;-6.4484,6.5771,0;-5.4484,6.5771,0;-6.4484,5.5771,0;-5.4484,5.5771,0;.1545,-2.1049,0;-4.2074,-2.6939,0;-4.6415,-1.9445,0;-6.3814,3.3271,0;-5.0824,8.5771,0;

Duplicates CHEMBL5191766

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191766.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191766.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191766.sdf

Formula	C₁₅H₁₅N₅O₅S
MW	377.37
InChIKey	UJYVBUROJKUBCT-RWNJBZTENA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	41
Number_Heavy_Atoms	26
Number_Rings	3
Number_Bonds	43
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	10
HB_Donor	4
HB_Acceptor	6
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	10
Lipinski_Violations	0
XLogP3	0
XLogP	-0.43
logP	3.2838
PSA	168.67
MR	94.4646
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-115.39441
PM7_Total_Energy_ev	-4628.41255
PM7_Electronic_Energy_ev	-34837.0781
PM7_Dipole_Debye	4.72287
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.529
PM7_LUMO_Energy_ev	-0.511
PM7_COSMO_Area_square_ang	344.1
PM7_COSMO_Volue_cubic_ang	401.42
PM7_Electron_Affinity_ev	0.511
PM7_Ionization_Energy_ev	8.529
PM7_Energy_Gap_ev	8.018
PM7_Global_Hardness_ev	4.009
PM7_Global_Softness_ev	0.24943876278373658
PM7_Chemical_Potential_ev	-4.52
PM7_Electronigativity_ev	4.52
PM7_Back_Donation_Energy_ev	-1.00225
PM7_Electrophilicity_ev	2.548066849588426
OPENEYE_Name	3-[[4-[(2-amino-7~{H}-pyrrolo[2,3-d]pyrimidin-4-yl)oxy]phenyl]sulfamoyl]propanoic acid
SMILES	c1cc(ccc1NS(=O)(=O)CCC(=O)O)Oc2c3cc[nH]c3nc(n2)N
Canonical_SMILES	OC(=O)CCS(=O)(=O)Nc1ccc(cc1)Oc1nc(N)nc2c1cc[nH]2
InChI	1/C15H15N5O5S/c16-15-18-13-11(5-7-17-13)14(19-15)25-10-3-1-9(2-4-10)20-26(23,24)8-6-12(21)22/h1-5,7,20H,6,8H2,(H,21,22)(H3,16,17,18,19)/f/h17,21H,16H2
InChI_3D	1S/C15H15N5O5S/c16-15-18-13-11(5-7-17-13)14(19-15)25-10-3-1-9(2-4-10)20-26(23,24)8-6-12(21)22/h1-5,7,20H,6,8H2,(H,21,22)(H3,16,17,18,19)
AuxInfo	1/1/N:1,2,3,4,5,14,6,15,8,9,7,13,10,11,12,19,18,16,17,20,21,24,22,23,25,26/E:(1,2)(3,4)(21,22)(23,24)/F:1,2,3,4,5,14,6,15,8,9,7,13,10,11,12,19,18,16,17,20,24,21,22,23,25,26/E:(1,2)(3,4)(23,24)/CRV:26.6/rA:41nCCCCCCCCCCCCCCCNNNNNOOOOOSHHHHHHHHHHHHHHH/rB:;d1;s2;;d5;s5;s1d2;s3d4;d7;s7;;;s13;s14;s10d12;d11s12;s6s10;s12;s8;d13;;;s13;s9s11;s15s20d22d23;s1;s2;s3;s4;s5;s6;s14;s14;s15;s15;s18;s19;s19;s20;s24;/rC:-4.4358,1.7021,0;-3.5683,3.2046,0;-3.5653,1.1995,0;-2.6978,2.702,0;;.592,-.8146,0;-.9578,-.311,0;-4.4329,2.7021,0;-2.6918,1.6969,0;-.9578,-1.3181,0;-1.8258,.1969,0;-2.6938,-1.3168,0;-5.9484,7.5771,0;-5.9484,6.5771,0;-5.9484,5.5771,0;-1.8258,-1.8147,0;-2.6938,-.311,0;0,-1.6294,0;-4.2081,-2.1939,0;-5.9484,3.5771,0;-6.8145,8.0771,0;-6.9484,4.5771,0;-4.9484,4.5771,0;-5.0824,8.0771,0;-1.8258,1.1969,0;-5.9484,4.5771,0;-4.8692,1.4527,0;-3.569,3.7046,0;-3.5667,.6995,0;-2.2655,2.9533,0;.1545,.4755,0;1.092,-.8146,0;-6.4484,6.5771,0;-5.4484,6.5771,0;-6.4484,5.5771,0;-5.4484,5.5771,0;.1545,-2.1049,0;-4.2074,-2.6939,0;-4.6415,-1.9445,0;-6.3814,3.3271,0;-5.0824,8.5771,0;
Duplicates	CHEMBL5191766
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191766.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191766.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191766.sdf