CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5190501_t0 (2532735)

Formula C₁₈H₁₆N₆O₅S

MW 428.42

InChIKey ZPJYDNLEBFBXAU-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 47

Number_Heavy_Atoms 30

Number_Rings 3

Number_Bonds 49

Rotat_Bonds 7

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 11

HB_Donor 1

HB_Acceptor 7

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 8

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 11

Lipinski_Violations 1

XLogP3 0

XLogP 1.35

logP 2.93508

PSA 169.1

MR 107.052

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 44.54758

PM7_Total_Energy_ev -5190.66957

PM7_Electronic_Energy_ev -40921.5753

PM7_Dipole_Debye 6.54758

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.401

PM7_LUMO_Energy_ev -1.727

PM7_COSMO_Area_square_ang 402.33

PM7_COSMO_Volue_cubic_ang 468.32

PM7_Electron_Affinity_ev 1.727

PM7_Ionization_Energy_ev 9.401

PM7_Energy_Gap_ev 7.674

PM7_Global_Hardness_ev 3.837

PM7_Global_Softness_ev 0.26062027625749284

PM7_Chemical_Potential_ev -5.564

PM7_Electronigativity_ev 5.564

PM7_Back_Donation_Energy_ev -0.95925

PM7_Electrophilicity_ev 4.034153765962992

OPENEYE_Name ~{N}-[(~{E})-(5-cyanopyrazolo[1,5-a]pyridin-3-yl)methyleneamino]-~{N}-(2-hydroxyethyl)-2-methyl-4-nitro-benzenesulfonamide

SMILES C(#N)c1cc2c(cnn2cc1)C=NN(CCO)S(=O)(=O)c3ccc(cc3C)[N+](=O)[O-]

Canonical_SMILES OCCN(S(=O)(=O)c1ccc(cc1C)[N](=O)O)/N=C/c1cnn2c1cc(C#N)cc2

InChI 1/C18H16N6O5S/c1-13-8-16(24(26)27)2-3-18(13)30(28,29)23(6-7-25)21-12-15-11-20-22-5-4-14(10-19)9-17(15)22/h2-5,8-9,11-12,25H,6-7H2,1H3

InChI_3D 1S/C18H17N6O5S/c1-13-8-16(24(26)27)2-3-18(13)30(28,29)23(6-7-25)21-12-15-11-20-22-5-4-14(10-19)9-17(15)22/h2-5,8-9,11-12,25H,6-7H2,1H3,(H,26,27)/b21-12+

AuxInfo 1/0/N:16,2,3,12,13,17,18,4,11,1,5,15,7,14,6,8,10,9,19,20,21,22,23,24,29,25,26,27,28,30/E:(26,27)(28,29)/CRV:24.5,30.6/rA:46cCCCCCCCCCCCCCCCCCCNNNNNN+O-OOOOSHHHHHHHHHHHHHHHH/rB:;d2;;;s5;s4;s2d4;s3d7;d6;s10;;d12;s1d11s12;s6;s7;;s17;t1;d5;w15;s10s13s20;s17s21;s8;s24;d24;;;s18;s9s23d27d28;s2;s3;s4;s5;s11;s12;s13;s15;s16;s16;s16;s17;s17;s18;s18;s29;/rC:-.8675,1.5033,0;7.9065,3.3085,0;6.9233,3.0995,0;7.5459,5.0056,0;3.2858,.5022,0;2.6938,1.3168,0;6.5626,4.7966,0;8.2128,4.2604,0;6.2464,3.8425,0;1.736,1.0058,0;.868,1.5137,0;;.868,-.4979,0;0,1.0058,0;3.0029,2.2678,0;5.3955,6.1006,0;3.6209,4.1699,0;2.9518,4.9131,0;-1.735,2.0008,0;2.6938,-.3126,0;3.981,2.4757,0;1.736,-.0013,0;4.2901,3.4268,0;9.191,4.4683,0;9.5001,5.4194,0;9.8601,3.7252,0;5.4761,2.6565,0;5.0603,4.6128,0;2.2827,5.6563,0;5.2682,3.6346,0;8.2416,2.9374,0;6.7702,2.6235,0;7.7011,5.4809,0;3.7858,.5022,0;.868,2.0137,0;-.4327,-.2506,0;.8677,-.9979,0;2.6683,2.6394,0;5.023,5.7672,0;5.7681,6.4341,0;5.0621,6.4732,0;3.9925,4.5045,0;3.2494,3.8354,0;2.5803,4.5786,0;3.3234,5.2477,0;1.7937,5.5523,0;

Duplicates CHEMBL5190501_t0;CHEMBL5190501_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190501_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190501_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190501_t0.sdf

Formula	C₁₈H₁₆N₆O₅S
MW	428.42
InChIKey	ZPJYDNLEBFBXAU-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	47
Number_Heavy_Atoms	30
Number_Rings	3
Number_Bonds	49
Rotat_Bonds	7
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	11
HB_Donor	1
HB_Acceptor	7
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	8
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	11
Lipinski_Violations	1
XLogP3	0
XLogP	1.35
logP	2.93508
PSA	169.1
MR	107.052
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	44.54758
PM7_Total_Energy_ev	-5190.66957
PM7_Electronic_Energy_ev	-40921.5753
PM7_Dipole_Debye	6.54758
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.401
PM7_LUMO_Energy_ev	-1.727
PM7_COSMO_Area_square_ang	402.33
PM7_COSMO_Volue_cubic_ang	468.32
PM7_Electron_Affinity_ev	1.727
PM7_Ionization_Energy_ev	9.401
PM7_Energy_Gap_ev	7.674
PM7_Global_Hardness_ev	3.837
PM7_Global_Softness_ev	0.26062027625749284
PM7_Chemical_Potential_ev	-5.564
PM7_Electronigativity_ev	5.564
PM7_Back_Donation_Energy_ev	-0.95925
PM7_Electrophilicity_ev	4.034153765962992
OPENEYE_Name	~{N}-[(~{E})-(5-cyanopyrazolo[1,5-a]pyridin-3-yl)methyleneamino]-~{N}-(2-hydroxyethyl)-2-methyl-4-nitro-benzenesulfonamide
SMILES	C(#N)c1cc2c(cnn2cc1)C=NN(CCO)S(=O)(=O)c3ccc(cc3C)[N+](=O)[O-]
Canonical_SMILES	OCCN(S(=O)(=O)c1ccc(cc1C)[N](=O)O)/N=C/c1cnn2c1cc(C#N)cc2
InChI	1/C18H16N6O5S/c1-13-8-16(24(26)27)2-3-18(13)30(28,29)23(6-7-25)21-12-15-11-20-22-5-4-14(10-19)9-17(15)22/h2-5,8-9,11-12,25H,6-7H2,1H3
InChI_3D	1S/C18H17N6O5S/c1-13-8-16(24(26)27)2-3-18(13)30(28,29)23(6-7-25)21-12-15-11-20-22-5-4-14(10-19)9-17(15)22/h2-5,8-9,11-12,25H,6-7H2,1H3,(H,26,27)/b21-12+
AuxInfo	1/0/N:16,2,3,12,13,17,18,4,11,1,5,15,7,14,6,8,10,9,19,20,21,22,23,24,29,25,26,27,28,30/E:(26,27)(28,29)/CRV:24.5,30.6/rA:46cCCCCCCCCCCCCCCCCCCNNNNNN+O-OOOOSHHHHHHHHHHHHHHHH/rB:;d2;;;s5;s4;s2d4;s3d7;d6;s10;;d12;s1d11s12;s6;s7;;s17;t1;d5;w15;s10s13s20;s17s21;s8;s24;d24;;;s18;s9s23d27d28;s2;s3;s4;s5;s11;s12;s13;s15;s16;s16;s16;s17;s17;s18;s18;s29;/rC:-.8675,1.5033,0;7.9065,3.3085,0;6.9233,3.0995,0;7.5459,5.0056,0;3.2858,.5022,0;2.6938,1.3168,0;6.5626,4.7966,0;8.2128,4.2604,0;6.2464,3.8425,0;1.736,1.0058,0;.868,1.5137,0;;.868,-.4979,0;0,1.0058,0;3.0029,2.2678,0;5.3955,6.1006,0;3.6209,4.1699,0;2.9518,4.9131,0;-1.735,2.0008,0;2.6938,-.3126,0;3.981,2.4757,0;1.736,-.0013,0;4.2901,3.4268,0;9.191,4.4683,0;9.5001,5.4194,0;9.8601,3.7252,0;5.4761,2.6565,0;5.0603,4.6128,0;2.2827,5.6563,0;5.2682,3.6346,0;8.2416,2.9374,0;6.7702,2.6235,0;7.7011,5.4809,0;3.7858,.5022,0;.868,2.0137,0;-.4327,-.2506,0;.8677,-.9979,0;2.6683,2.6394,0;5.023,5.7672,0;5.7681,6.4341,0;5.0621,6.4732,0;3.9925,4.5045,0;3.2494,3.8354,0;2.5803,4.5786,0;3.3234,5.2477,0;1.7937,5.5523,0;
Duplicates	CHEMBL5190501_t0;CHEMBL5190501_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190501_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190501_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190501_t0.sdf