CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL109943_t0 (10722)

Formula C₁₇H₁₉N₇O₅S

MW 433.44

InChIKey HDWPDJMKYVFKSH-BZPKUBEENA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 49

Number_Heavy_Atoms 30

Number_Rings 3

Number_Bonds 51

Rotat_Bonds 10

Unbranched_Chain 6

Chiral_Centers 1

ONatoms 12

HB_Donor 3

HB_Acceptor 6

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 12

Lipinski_Violations 1

XLogP3 0

XLogP 0.37

logP 0.51388

PSA 202.48

MR 112.388

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -20.29081

PM7_Total_Energy_ev -5297.02328

PM7_Electronic_Energy_ev -41782.44799

PM7_Dipole_Debye 7.57009

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.747

PM7_LUMO_Energy_ev -1.574

PM7_COSMO_Area_square_ang 435.9

PM7_COSMO_Volue_cubic_ang 476.18

PM7_Electron_Affinity_ev 1.574

PM7_Ionization_Energy_ev 8.747

PM7_Energy_Gap_ev 7.173

PM7_Global_Hardness_ev 3.5865

PM7_Global_Softness_ev 0.27882336539802033

PM7_Chemical_Potential_ev -5.1605

PM7_Electronigativity_ev 5.1605

PM7_Back_Donation_Energy_ev -0.896625

PM7_Electrophilicity_ev 3.712639098006413

OPENEYE_Name (2~{S},8~{R})-2-[[(2~{E})-2-(2-aminothiazol-4-yl)-2-butoxyimino-acetyl]amino]-6-cyano-3-oxo-2,7-dihydro-1~{H}-pyrazolo[1,2-a]pyrazole-5-carboxylic acid

SMILES C(#N)C1=C(N2C(=O)C(CN2C1)NC(=O)C(=NOCCCC)c3csc(n3)N)C(=O)O

Canonical_SMILES CCCCO/N=C(/c1csc(n1)N)C(=O)N[C@H]1CN2N(C1=O)C(=C(C2)C#N)C(=O)O

InChI 1/C17H19N7O5S/c1-2-3-4-29-22-12(11-8-30-17(19)21-11)14(25)20-10-7-23-6-9(5-18)13(16(27)28)24(23)15(10)26/h8,10H,2-4,6-7H2,1H3,(H2,19,21)(H,20,25)(H,27,28)/f/h20,27H,19H2

InChI_3D 1S/C17H19N7O5S/c1-2-3-4-29-22-12(11-8-30-17(19)21-11)14(25)20-10-7-23-6-9(5-18)13(16(27)28)24(23)15(10)26/h8,10H,2-4,6-7H2,1H3,(H2,19,21)(H,20,25)(H,27,28)/b22-12+/t10-/m0/s1

AuxInfo 1/1/N:14,15,16,17,1,11,12,2,5,13,3,8,6,10,7,9,4,18,23,24,19,20,22,21,27,25,26,28,29,30/E:(27,28)/F:14,15,16,17,1,11,12,2,5,13,3,8,6,10,7,9,4,18,23,24,19,20,22,21,27,25,28,26,29,30/rA:49cCCCCCCCCCCCCCCCCCNNNNNNNOOOOOSHHHHHHHHHHHHHHHHHHH/rB:;d2;;s1;d5;;s3;s6;s8;s5;;s7s12;;s14;s15;s16;t1;s3d4;w8;s6s7;s11s12s21;s4;s10s13;d7;d9;d10;s9;s17s20;s2s4;s2;s11;s11;s12;s12;s13;s14;s14;s14;s15;s15;s16;s16;s17;s17;s23;s23;s24;s28;/rC:-.9999,.0101,0;7.8486,1.7643,0;7.0358,1.1816,0;8.3434,.2221,0;;.5797,-.8148,0;2.4888,-.8311,0;6.0864,1.4954,0;.2611,-1.7627,0;5.3399,.83,0;.5961,.8031,0;2.4969,.796,0;3.084,-.0206,0;4.1219,6.7051,0;4.3249,5.7259,0;4.5279,4.7468,0;4.7309,3.7676,0;-1.9999,.0201,0;7.3418,.2281,0;5.8834,2.4746,0;1.5339,-.5155,0;1.544,.4845,0;8.9271,-.5898,0;4.3904,1.1438,0;2.793,-1.7837,0;-.7191,-1.9607,0;5.5429,-.1491,0;.9227,-2.5125,0;4.9339,2.7884,0;8.6577,1.1761,0;7.8503,2.2643,0;.1657,1.0575,0;.8041,1.2578,0;2.2937,1.2529,0;2.9306,1.0448,0;3.4539,-.357,0;3.6323,6.6036,0;4.6115,6.8066,0;4.0204,7.1947,0;4.8145,5.8274,0;3.8353,5.6244,0;5.0175,4.8483,0;4.0383,4.6453,0;5.2205,3.8691,0;4.2413,3.6661,0;9.4246,-.5401,0;8.7215,-1.0456,0;4.2889,1.6334,0;.7634,-2.9865,0;

Duplicates CHEMBL109943_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109943_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109943_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109943_t0.sdf

Formula	C₁₇H₁₉N₇O₅S
MW	433.44
InChIKey	HDWPDJMKYVFKSH-BZPKUBEENA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	49
Number_Heavy_Atoms	30
Number_Rings	3
Number_Bonds	51
Rotat_Bonds	10
Unbranched_Chain	6
Chiral_Centers	1
ONatoms	12
HB_Donor	3
HB_Acceptor	6
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	12
Lipinski_Violations	1
XLogP3	0
XLogP	0.37
logP	0.51388
PSA	202.48
MR	112.388
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-20.29081
PM7_Total_Energy_ev	-5297.02328
PM7_Electronic_Energy_ev	-41782.44799
PM7_Dipole_Debye	7.57009
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.747
PM7_LUMO_Energy_ev	-1.574
PM7_COSMO_Area_square_ang	435.9
PM7_COSMO_Volue_cubic_ang	476.18
PM7_Electron_Affinity_ev	1.574
PM7_Ionization_Energy_ev	8.747
PM7_Energy_Gap_ev	7.173
PM7_Global_Hardness_ev	3.5865
PM7_Global_Softness_ev	0.27882336539802033
PM7_Chemical_Potential_ev	-5.1605
PM7_Electronigativity_ev	5.1605
PM7_Back_Donation_Energy_ev	-0.896625
PM7_Electrophilicity_ev	3.712639098006413
OPENEYE_Name	(2~{S},8~{R})-2-[[(2~{E})-2-(2-aminothiazol-4-yl)-2-butoxyimino-acetyl]amino]-6-cyano-3-oxo-2,7-dihydro-1~{H}-pyrazolo[1,2-a]pyrazole-5-carboxylic acid
SMILES	C(#N)C1=C(N2C(=O)C(CN2C1)NC(=O)C(=NOCCCC)c3csc(n3)N)C(=O)O
Canonical_SMILES	CCCCO/N=C(/c1csc(n1)N)C(=O)N[C@H]1CN2N(C1=O)C(=C(C2)C#N)C(=O)O
InChI	1/C17H19N7O5S/c1-2-3-4-29-22-12(11-8-30-17(19)21-11)14(25)20-10-7-23-6-9(5-18)13(16(27)28)24(23)15(10)26/h8,10H,2-4,6-7H2,1H3,(H2,19,21)(H,20,25)(H,27,28)/f/h20,27H,19H2
InChI_3D	1S/C17H19N7O5S/c1-2-3-4-29-22-12(11-8-30-17(19)21-11)14(25)20-10-7-23-6-9(5-18)13(16(27)28)24(23)15(10)26/h8,10H,2-4,6-7H2,1H3,(H2,19,21)(H,20,25)(H,27,28)/b22-12+/t10-/m0/s1
AuxInfo	1/1/N:14,15,16,17,1,11,12,2,5,13,3,8,6,10,7,9,4,18,23,24,19,20,22,21,27,25,26,28,29,30/E:(27,28)/F:14,15,16,17,1,11,12,2,5,13,3,8,6,10,7,9,4,18,23,24,19,20,22,21,27,25,28,26,29,30/rA:49cCCCCCCCCCCCCCCCCCNNNNNNNOOOOOSHHHHHHHHHHHHHHHHHHH/rB:;d2;;s1;d5;;s3;s6;s8;s5;;s7s12;;s14;s15;s16;t1;s3d4;w8;s6s7;s11s12s21;s4;s10s13;d7;d9;d10;s9;s17s20;s2s4;s2;s11;s11;s12;s12;s13;s14;s14;s14;s15;s15;s16;s16;s17;s17;s23;s23;s24;s28;/rC:-.9999,.0101,0;7.8486,1.7643,0;7.0358,1.1816,0;8.3434,.2221,0;;.5797,-.8148,0;2.4888,-.8311,0;6.0864,1.4954,0;.2611,-1.7627,0;5.3399,.83,0;.5961,.8031,0;2.4969,.796,0;3.084,-.0206,0;4.1219,6.7051,0;4.3249,5.7259,0;4.5279,4.7468,0;4.7309,3.7676,0;-1.9999,.0201,0;7.3418,.2281,0;5.8834,2.4746,0;1.5339,-.5155,0;1.544,.4845,0;8.9271,-.5898,0;4.3904,1.1438,0;2.793,-1.7837,0;-.7191,-1.9607,0;5.5429,-.1491,0;.9227,-2.5125,0;4.9339,2.7884,0;8.6577,1.1761,0;7.8503,2.2643,0;.1657,1.0575,0;.8041,1.2578,0;2.2937,1.2529,0;2.9306,1.0448,0;3.4539,-.357,0;3.6323,6.6036,0;4.6115,6.8066,0;4.0204,7.1947,0;4.8145,5.8274,0;3.8353,5.6244,0;5.0175,4.8483,0;4.0383,4.6453,0;5.2205,3.8691,0;4.2413,3.6661,0;9.4246,-.5401,0;8.7215,-1.0456,0;4.2889,1.6334,0;.7634,-2.9865,0;
Duplicates	CHEMBL109943_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109943_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109943_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109943_t0.sdf