CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5187601_p7 (2529523)

Formula C₂₁H₁₉Cl₂N₈O₂S

MW 518.4

InChIKey YTOXAXYCYYWBRD-FOVGJTEGNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 53

Number_Heavy_Atoms 34

Number_Rings 5

Number_Bonds 57

Rotat_Bonds 7

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 10

HB_Donor 3

HB_Acceptor 6

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 10

Lipinski_Violations 1

XLogP3 0

XLogP 2.81

logP 4.4457

PSA 159.54

MR 135.846

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 229.00968

PM7_Total_Energy_ev -5617.56268

PM7_Electronic_Energy_ev -45492.53941

PM7_Dipole_Debye 19.22677

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.934

PM7_LUMO_Energy_ev -4.302

PM7_COSMO_Area_square_ang 491.15

PM7_COSMO_Volue_cubic_ang 546.34

PM7_Electron_Affinity_ev 4.302

PM7_Ionization_Energy_ev 10.934

PM7_Energy_Gap_ev 6.632

PM7_Global_Hardness_ev 3.316

PM7_Global_Softness_ev 0.30156815440289503

PM7_Chemical_Potential_ev -7.618

PM7_Electronigativity_ev 7.618

PM7_Back_Donation_Energy_ev -0.829

PM7_Electrophilicity_ev 8.750591676718939

OPENEYE_Name (2~{S},4~{S})-4-[4-(2-acetamidothiazolo[5,4-b]pyridin-5-yl)triazol-1-yl]-~{N}-(2,4-dichlorophenyl)pyrrolidin-1-ium-2-carboxamide

SMILES c1cc(nc2c1nc(s2)NC(=O)C)c3cn(nn3)C4CC([NH2+]C4)C(=O)Nc5ccc(cc5Cl)Cl

Canonical_SMILES CC(=O)Nc1nc2c(s1)nc(cc2)c1nnn(c1)[C@@H]1C[NH2+][C@@H](C1)C(=O)Nc1ccc(cc1Cl)Cl

InChI 1/C21H18Cl2N8O2S/c1-10(32)25-21-28-16-5-4-15(27-20(16)34-21)18-9-31(30-29-18)12-7-17(24-8-12)19(33)26-14-3-2-11(22)6-13(14)23/h2-6,9,12,17,24H,7-8H2,1H3,(H,26,33)(H,25,28,32)/p+1/fC21H19Cl2N8O2S/h24-26H/q+1

InChI_3D 1S/C21H18Cl2N8O2S/c1-10(32)25-21-28-16-5-4-15(27-20(16)34-21)18-9-31(30-29-18)12-7-17(24-8-12)19(33)26-14-3-2-11(22)6-13(14)23/h2-6,9,12,17,24H,7-8H2,1H3,(H,26,33)(H,25,28,32)/p+1/t12-,17-/m0/s1

AuxInfo 1/1/N:21,3,2,4,1,5,17,18,6,16,9,20,10,8,11,7,19,12,15,13,14,33,34,27,29,28,23,22,24,25,26,31,30,32/F:m/rA:53cCCCCCCCCCCCCCCCCCCCCCNNNNNN+NNOOSClClHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;;;s1;s2;s3d5;s5d8;s4;d6s11;d7;;;;;;s15s17;s17s18;s16;s7d14;d11s13;s12;d24;s6s20s25;s18s19;s8s15;s14s16;d15;d16;s13s14;s9;s10;s1;s2;s3;s4;s5;s6;s17;s17;s18;s18;s19;s20;s21;s21;s21;s27;s28;s29;s27;/rC:.868,-.4978,0;-8.5022,-.4027,0;-9.2407,-1.0769,0;;-10.4142,.2012,0;-1.7803,1.095,0;1.736,-.0012,0;-8.7207,.5785,0;-10.1956,-.7799,0;-9.6779,.8854,0;0,1.0058,0;-.8675,1.5032,0;1.736,1.0058,0;3.2858,.5023,0;-7.029,.9501,0;4.7857,1.3684,0;-5.1449,1.3238,0;-4.1997,2.6418,0;-5.7365,2.1299,0;-4.1947,1.6403,0;4.2857,2.2344,0;2.6938,-.3125,0;.868,1.5138,0;-.9764,2.4988,0;-1.9565,2.7052,0;-2.4554,1.8333,0;-5.1573,2.9456,0;-7.9822,1.2526,0;4.2858,.5024,0;-6.8145,-.0266,0;5.7857,1.3685,0;2.6938,1.3169,0;-10.9312,-1.4574,0;-9.8953,1.8615,0;.8677,-.9978,0;-8.0254,-.5532,0;-9.132,-1.5649,0;-.4327,-.2506,0;-10.8917,.3497,0;-1.882,.6055,0;-4.9386,.8683,0;-5.5765,1.0713,0;-4.0989,3.1316,0;-3.7022,2.5924,0;-6.111,2.4612,0;-4.0876,1.1519,0;3.8527,1.9844,0;4.7187,2.4844,0;4.0357,2.6674,0;-5.5927,3.1914,0;-8.0894,1.741,0;4.5358,.0694,0;-4.9577,3.404,0;

Duplicates CHEMBL5187601_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187601_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187601_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187601_p7.sdf

Formula	C₂₁H₁₉Cl₂N₈O₂S
MW	518.4
InChIKey	YTOXAXYCYYWBRD-FOVGJTEGNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	53
Number_Heavy_Atoms	34
Number_Rings	5
Number_Bonds	57
Rotat_Bonds	7
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	10
HB_Donor	3
HB_Acceptor	6
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	10
Lipinski_Violations	1
XLogP3	0
XLogP	2.81
logP	4.4457
PSA	159.54
MR	135.846
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	229.00968
PM7_Total_Energy_ev	-5617.56268
PM7_Electronic_Energy_ev	-45492.53941
PM7_Dipole_Debye	19.22677
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.934
PM7_LUMO_Energy_ev	-4.302
PM7_COSMO_Area_square_ang	491.15
PM7_COSMO_Volue_cubic_ang	546.34
PM7_Electron_Affinity_ev	4.302
PM7_Ionization_Energy_ev	10.934
PM7_Energy_Gap_ev	6.632
PM7_Global_Hardness_ev	3.316
PM7_Global_Softness_ev	0.30156815440289503
PM7_Chemical_Potential_ev	-7.618
PM7_Electronigativity_ev	7.618
PM7_Back_Donation_Energy_ev	-0.829
PM7_Electrophilicity_ev	8.750591676718939
OPENEYE_Name	(2~{S},4~{S})-4-[4-(2-acetamidothiazolo[5,4-b]pyridin-5-yl)triazol-1-yl]-~{N}-(2,4-dichlorophenyl)pyrrolidin-1-ium-2-carboxamide
SMILES	c1cc(nc2c1nc(s2)NC(=O)C)c3cn(nn3)C4CC([NH2+]C4)C(=O)Nc5ccc(cc5Cl)Cl
Canonical_SMILES	CC(=O)Nc1nc2c(s1)nc(cc2)c1nnn(c1)[C@@H]1C[NH2+][C@@H](C1)C(=O)Nc1ccc(cc1Cl)Cl
InChI	1/C21H18Cl2N8O2S/c1-10(32)25-21-28-16-5-4-15(27-20(16)34-21)18-9-31(30-29-18)12-7-17(24-8-12)19(33)26-14-3-2-11(22)6-13(14)23/h2-6,9,12,17,24H,7-8H2,1H3,(H,26,33)(H,25,28,32)/p+1/fC21H19Cl2N8O2S/h24-26H/q+1
InChI_3D	1S/C21H18Cl2N8O2S/c1-10(32)25-21-28-16-5-4-15(27-20(16)34-21)18-9-31(30-29-18)12-7-17(24-8-12)19(33)26-14-3-2-11(22)6-13(14)23/h2-6,9,12,17,24H,7-8H2,1H3,(H,26,33)(H,25,28,32)/p+1/t12-,17-/m0/s1
AuxInfo	1/1/N:21,3,2,4,1,5,17,18,6,16,9,20,10,8,11,7,19,12,15,13,14,33,34,27,29,28,23,22,24,25,26,31,30,32/F:m/rA:53cCCCCCCCCCCCCCCCCCCCCCNNNNNN+NNOOSClClHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;;;s1;s2;s3d5;s5d8;s4;d6s11;d7;;;;;;s15s17;s17s18;s16;s7d14;d11s13;s12;d24;s6s20s25;s18s19;s8s15;s14s16;d15;d16;s13s14;s9;s10;s1;s2;s3;s4;s5;s6;s17;s17;s18;s18;s19;s20;s21;s21;s21;s27;s28;s29;s27;/rC:.868,-.4978,0;-8.5022,-.4027,0;-9.2407,-1.0769,0;;-10.4142,.2012,0;-1.7803,1.095,0;1.736,-.0012,0;-8.7207,.5785,0;-10.1956,-.7799,0;-9.6779,.8854,0;0,1.0058,0;-.8675,1.5032,0;1.736,1.0058,0;3.2858,.5023,0;-7.029,.9501,0;4.7857,1.3684,0;-5.1449,1.3238,0;-4.1997,2.6418,0;-5.7365,2.1299,0;-4.1947,1.6403,0;4.2857,2.2344,0;2.6938,-.3125,0;.868,1.5138,0;-.9764,2.4988,0;-1.9565,2.7052,0;-2.4554,1.8333,0;-5.1573,2.9456,0;-7.9822,1.2526,0;4.2858,.5024,0;-6.8145,-.0266,0;5.7857,1.3685,0;2.6938,1.3169,0;-10.9312,-1.4574,0;-9.8953,1.8615,0;.8677,-.9978,0;-8.0254,-.5532,0;-9.132,-1.5649,0;-.4327,-.2506,0;-10.8917,.3497,0;-1.882,.6055,0;-4.9386,.8683,0;-5.5765,1.0713,0;-4.0989,3.1316,0;-3.7022,2.5924,0;-6.111,2.4612,0;-4.0876,1.1519,0;3.8527,1.9844,0;4.7187,2.4844,0;4.0357,2.6674,0;-5.5927,3.1914,0;-8.0894,1.741,0;4.5358,.0694,0;-4.9577,3.404,0;
Duplicates	CHEMBL5187601_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187601_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187601_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187601_p7.sdf