CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL107929_t0 (8489)

Formula C₁₅H₁₄FN₇O₅S

MW 423.38

InChIKey HSEPZYNNAOUZJB-LCPRWNSANA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 43

Number_Heavy_Atoms 29

Number_Rings 3

Number_Bonds 45

Rotat_Bonds 9

Unbranched_Chain 5

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 -0.99

logP -0.31672

PSA 202.48

MR 102.825

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -49.42321

PM7_Total_Energy_ev -5448.97986

PM7_Electronic_Energy_ev -40161.54715

PM7_Dipole_Debye 6.6207

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.813

PM7_LUMO_Energy_ev -1.611

PM7_COSMO_Area_square_ang 404.06

PM7_COSMO_Volue_cubic_ang 443.13

PM7_Electron_Affinity_ev 1.611

PM7_Ionization_Energy_ev 8.813

PM7_Energy_Gap_ev 7.202

PM7_Global_Hardness_ev 3.601

PM7_Global_Softness_ev 0.27770063871146905

PM7_Chemical_Potential_ev -5.212

PM7_Electronigativity_ev 5.212

PM7_Back_Donation_Energy_ev -0.90025

PM7_Electrophilicity_ev 3.7718611496806442

OPENEYE_Name (2~{S},8~{R})-2-[[(2~{E})-2-(2-aminothiazol-4-yl)-2-(2-fluoroethoxyimino)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(=NOCCF)c3csc(n3)N)C(=O)O

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

InChI 1/C15H14FN7O5S/c16-1-2-28-21-10(9-6-29-15(18)20-9)12(24)19-8-5-22-4-7(3-17)11(14(26)27)23(22)13(8)25/h6,8H,1-2,4-5H2,(H2,18,20)(H,19,24)(H,26,27)/f/h19,26H,18H2

InChI_3D 1S/C15H14FN7O5S/c16-1-2-28-21-10(9-6-29-15(18)20-9)12(24)19-8-5-22-4-7(3-17)11(14(26)27)23(22)13(8)25/h6,8H,1-2,4-5H2,(H2,18,20)(H,19,24)(H,26,27)/b21-10+/t8-/m0/s1

AuxInfo 1/1/N:15,14,1,11,12,2,5,13,3,8,6,10,7,9,4,28,16,21,22,17,18,20,19,25,23,24,26,27,29/E:(26,27)/F:15,14,1,11,12,2,5,13,3,8,6,10,7,9,4,28,16,21,22,17,18,20,19,25,23,26,24,27,29/rA:43cCCCCCCCCCCCCCCCNNNNNNNOOOOOFSHHHHHHHHHHHHHH/rB:;d2;;s1;d5;;s3;s6;s8;s5;;s7s12;;s14;t1;s3d4;w8;s6s7;s11s12s19;s4;s10s13;d7;d9;d10;s9;s14s18;s15;s2s4;s2;s11;s11;s12;s12;s13;s14;s14;s15;s15;s21;s21;s22;s26;/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;4.7309,3.7676,0;4.5279,4.7468,0;-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;4.3249,5.7259,0;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;5.2205,3.8691,0;4.2413,3.6661,0;5.0175,4.8483,0;4.0383,4.6453,0;9.4246,-.5401,0;8.7215,-1.0456,0;4.2889,1.6334,0;.7634,-2.9865,0;

Duplicates CHEMBL107929_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107929_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107929_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107929_t0.sdf

Formula	C₁₅H₁₄FN₇O₅S
MW	423.38
InChIKey	HSEPZYNNAOUZJB-LCPRWNSANA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	43
Number_Heavy_Atoms	29
Number_Rings	3
Number_Bonds	45
Rotat_Bonds	9
Unbranched_Chain	5
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	-0.99
logP	-0.31672
PSA	202.48
MR	102.825
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-49.42321
PM7_Total_Energy_ev	-5448.97986
PM7_Electronic_Energy_ev	-40161.54715
PM7_Dipole_Debye	6.6207
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.813
PM7_LUMO_Energy_ev	-1.611
PM7_COSMO_Area_square_ang	404.06
PM7_COSMO_Volue_cubic_ang	443.13
PM7_Electron_Affinity_ev	1.611
PM7_Ionization_Energy_ev	8.813
PM7_Energy_Gap_ev	7.202
PM7_Global_Hardness_ev	3.601
PM7_Global_Softness_ev	0.27770063871146905
PM7_Chemical_Potential_ev	-5.212
PM7_Electronigativity_ev	5.212
PM7_Back_Donation_Energy_ev	-0.90025
PM7_Electrophilicity_ev	3.7718611496806442
OPENEYE_Name	(2~{S},8~{R})-2-[[(2~{E})-2-(2-aminothiazol-4-yl)-2-(2-fluoroethoxyimino)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(=NOCCF)c3csc(n3)N)C(=O)O
Canonical_SMILES	FCCO/N=C(c1csc(n1)N)/C(=O)N[C@H]1CN2N(C1=O)C(=C(C2)C#N)C(=O)O
InChI	1/C15H14FN7O5S/c16-1-2-28-21-10(9-6-29-15(18)20-9)12(24)19-8-5-22-4-7(3-17)11(14(26)27)23(22)13(8)25/h6,8H,1-2,4-5H2,(H2,18,20)(H,19,24)(H,26,27)/f/h19,26H,18H2
InChI_3D	1S/C15H14FN7O5S/c16-1-2-28-21-10(9-6-29-15(18)20-9)12(24)19-8-5-22-4-7(3-17)11(14(26)27)23(22)13(8)25/h6,8H,1-2,4-5H2,(H2,18,20)(H,19,24)(H,26,27)/b21-10+/t8-/m0/s1
AuxInfo	1/1/N:15,14,1,11,12,2,5,13,3,8,6,10,7,9,4,28,16,21,22,17,18,20,19,25,23,24,26,27,29/E:(26,27)/F:15,14,1,11,12,2,5,13,3,8,6,10,7,9,4,28,16,21,22,17,18,20,19,25,23,26,24,27,29/rA:43cCCCCCCCCCCCCCCCNNNNNNNOOOOOFSHHHHHHHHHHHHHH/rB:;d2;;s1;d5;;s3;s6;s8;s5;;s7s12;;s14;t1;s3d4;w8;s6s7;s11s12s19;s4;s10s13;d7;d9;d10;s9;s14s18;s15;s2s4;s2;s11;s11;s12;s12;s13;s14;s14;s15;s15;s21;s21;s22;s26;/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;4.7309,3.7676,0;4.5279,4.7468,0;-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;4.3249,5.7259,0;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;5.2205,3.8691,0;4.2413,3.6661,0;5.0175,4.8483,0;4.0383,4.6453,0;9.4246,-.5401,0;8.7215,-1.0456,0;4.2889,1.6334,0;.7634,-2.9865,0;
Duplicates	CHEMBL107929_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107929_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107929_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107929_t0.sdf