CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5193887 (2536443)

Formula C₁₅H₁₄N₄O₄S

MW 346.36

InChIKey CKXWNKLSDQFYNC-GTQFVHQGNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 38

Number_Heavy_Atoms 24

Number_Rings 3

Number_Bonds 40

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 8

HB_Donor 3

HB_Acceptor 6

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP -0.34

logP 3.1175

PSA 147.41

MR 88.2089

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -81.26952

PM7_Total_Energy_ev -4133.69331

PM7_Electronic_Energy_ev -28512.30455

PM7_Dipole_Debye 5.26174

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.775

PM7_LUMO_Energy_ev -1.258

PM7_COSMO_Area_square_ang 339.23

PM7_COSMO_Volue_cubic_ang 369.45

PM7_Electron_Affinity_ev 1.258

PM7_Ionization_Energy_ev 8.775

PM7_Energy_Gap_ev 7.517

PM7_Global_Hardness_ev 3.7585

PM7_Global_Softness_ev 0.26606358919781825

PM7_Chemical_Potential_ev -5.0165

PM7_Electronigativity_ev 5.0165

PM7_Back_Donation_Energy_ev -0.939625

PM7_Electrophilicity_ev 3.347781328987628

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

SMILES c1cc(ccc1c2c3cc[nH]c3nc(n2)N)S(=O)(=O)CCC(=O)O

Canonical_SMILES OC(=O)CCS(=O)(=O)c1ccc(cc1)c1nc(N)nc2c1cc[nH]2

InChI 1/C15H14N4O4S/c16-15-18-13(11-5-7-17-14(11)19-15)9-1-3-10(4-2-9)24(22,23)8-6-12(20)21/h1-5,7H,6,8H2,(H,20,21)(H3,16,17,18,19)/f/h17,20H,16H2

InChI_3D 1S/C15H14N4O4S/c16-15-18-13(11-5-7-17-14(11)19-15)9-1-3-10(4-2-9)24(22,23)8-6-12(20)21/h1-5,7H,6,8H2,(H,20,21)(H3,16,17,18,19)

AuxInfo 1/1/N:1,2,3,4,5,14,6,15,8,9,7,13,10,11,12,19,18,16,17,20,23,21,22,24/E:(1,2)(3,4)(20,21)(22,23)/F:1,2,3,4,5,14,6,15,8,9,7,13,10,11,12,19,18,16,17,23,20,21,22,24/E:(1,2)(3,4)(22,23)/CRV:24.6/rA:38nCCCCCCCCCCCCCCCNNNNOOOOSHHHHHHHHHHHHHH/rB:;d1;s2;;d5;s5;s1d2;s3d4;d7s8;s7;;;s13;s14;s10d12;d11s12;s6s11;s12;d13;;;s13;s9s15d21d22;s1;s2;s3;s4;s5;s6;s14;s14;s15;s15;s18;s19;s19;s23;/rC:-2.6933,1.6944,0;-.9583,1.6944,0;-2.6933,2.6996,0;-.9583,2.6996,0;;.592,-.8146,0;-.9578,-.311,0;-1.8258,1.1969,0;-1.8258,3.2073,0;-1.8258,.1969,0;-.9578,-1.3181,0;-2.6938,-1.3168,0;-1.8258,7.2073,0;-1.8258,6.2073,0;-1.8258,5.2073,0;-2.6938,-.311,0;-1.8258,-1.8147,0;0,-1.6294,0;-3.5591,-1.818,0;-.9598,7.7073,0;-2.8258,4.2073,0;-.8258,4.2073,0;-2.6918,7.7073,0;-1.8258,4.2073,0;-3.1259,1.4438,0;-.5257,1.4438,0;-3.127,2.9483,0;-.5246,2.9483,0;.1545,.4755,0;1.092,-.8146,0;-1.3258,6.2073,0;-2.3258,6.2073,0;-1.3258,5.2073,0;-2.3258,5.2073,0;.1545,-2.1049,0;-3.5584,-2.318,0;-3.9925,-1.5686,0;-2.6918,8.2073,0;

Duplicates CHEMBL5193887

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193887.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193887.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193887.sdf

Formula	C₁₅H₁₄N₄O₄S
MW	346.36
InChIKey	CKXWNKLSDQFYNC-GTQFVHQGNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	38
Number_Heavy_Atoms	24
Number_Rings	3
Number_Bonds	40
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	8
HB_Donor	3
HB_Acceptor	6
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	-0.34
logP	3.1175
PSA	147.41
MR	88.2089
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-81.26952
PM7_Total_Energy_ev	-4133.69331
PM7_Electronic_Energy_ev	-28512.30455
PM7_Dipole_Debye	5.26174
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.775
PM7_LUMO_Energy_ev	-1.258
PM7_COSMO_Area_square_ang	339.23
PM7_COSMO_Volue_cubic_ang	369.45
PM7_Electron_Affinity_ev	1.258
PM7_Ionization_Energy_ev	8.775
PM7_Energy_Gap_ev	7.517
PM7_Global_Hardness_ev	3.7585
PM7_Global_Softness_ev	0.26606358919781825
PM7_Chemical_Potential_ev	-5.0165
PM7_Electronigativity_ev	5.0165
PM7_Back_Donation_Energy_ev	-0.939625
PM7_Electrophilicity_ev	3.347781328987628
OPENEYE_Name	3-[4-(2-amino-7~{H}-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]sulfonylpropanoic acid
SMILES	c1cc(ccc1c2c3cc[nH]c3nc(n2)N)S(=O)(=O)CCC(=O)O
Canonical_SMILES	OC(=O)CCS(=O)(=O)c1ccc(cc1)c1nc(N)nc2c1cc[nH]2
InChI	1/C15H14N4O4S/c16-15-18-13(11-5-7-17-14(11)19-15)9-1-3-10(4-2-9)24(22,23)8-6-12(20)21/h1-5,7H,6,8H2,(H,20,21)(H3,16,17,18,19)/f/h17,20H,16H2
InChI_3D	1S/C15H14N4O4S/c16-15-18-13(11-5-7-17-14(11)19-15)9-1-3-10(4-2-9)24(22,23)8-6-12(20)21/h1-5,7H,6,8H2,(H,20,21)(H3,16,17,18,19)
AuxInfo	1/1/N:1,2,3,4,5,14,6,15,8,9,7,13,10,11,12,19,18,16,17,20,23,21,22,24/E:(1,2)(3,4)(20,21)(22,23)/F:1,2,3,4,5,14,6,15,8,9,7,13,10,11,12,19,18,16,17,23,20,21,22,24/E:(1,2)(3,4)(22,23)/CRV:24.6/rA:38nCCCCCCCCCCCCCCCNNNNOOOOSHHHHHHHHHHHHHH/rB:;d1;s2;;d5;s5;s1d2;s3d4;d7s8;s7;;;s13;s14;s10d12;d11s12;s6s11;s12;d13;;;s13;s9s15d21d22;s1;s2;s3;s4;s5;s6;s14;s14;s15;s15;s18;s19;s19;s23;/rC:-2.6933,1.6944,0;-.9583,1.6944,0;-2.6933,2.6996,0;-.9583,2.6996,0;;.592,-.8146,0;-.9578,-.311,0;-1.8258,1.1969,0;-1.8258,3.2073,0;-1.8258,.1969,0;-.9578,-1.3181,0;-2.6938,-1.3168,0;-1.8258,7.2073,0;-1.8258,6.2073,0;-1.8258,5.2073,0;-2.6938,-.311,0;-1.8258,-1.8147,0;0,-1.6294,0;-3.5591,-1.818,0;-.9598,7.7073,0;-2.8258,4.2073,0;-.8258,4.2073,0;-2.6918,7.7073,0;-1.8258,4.2073,0;-3.1259,1.4438,0;-.5257,1.4438,0;-3.127,2.9483,0;-.5246,2.9483,0;.1545,.4755,0;1.092,-.8146,0;-1.3258,6.2073,0;-2.3258,6.2073,0;-1.3258,5.2073,0;-2.3258,5.2073,0;.1545,-2.1049,0;-3.5584,-2.318,0;-3.9925,-1.5686,0;-2.6918,8.2073,0;
Duplicates	CHEMBL5193887
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193887.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193887.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193887.sdf