CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL107929_t1 (8490)

Formula C₁₅H₁₃FN₇O₅S

MW 422.37

InChIKey VXSXYQPGDTWEMN-FXRLVSDINA-M

Entry_Date 2023-09-01

Net_Charge -1

Number_Atoms 43

Number_Heavy_Atoms 29

Number_Rings 3

Number_Bonds 45

Rotat_Bonds 8

Unbranched_Chain 5

Chiral_Centers 2

ONatoms 12

HB_Donor 2

HB_Acceptor 6

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 8

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 12

Lipinski_Violations 1

XLogP3 0

XLogP -0.72

logP -0.49412

PSA 202.81

MR 104.182

ABS 0.11

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -92.45739

PM7_Total_Energy_ev -5437.4934

PM7_Electronic_Energy_ev -40971.17347

PM7_Dipole_Debye 13.90521

PM7_Point_Group C1

PM7_HOMO_Energy_ev -5.598

PM7_LUMO_Energy_ev 1.37

PM7_COSMO_Area_square_ang 383.03

PM7_COSMO_Volue_cubic_ang 441.63

PM7_Electron_Affinity_ev -1.37

PM7_Ionization_Energy_ev 5.598

PM7_Energy_Gap_ev 6.968

PM7_Global_Hardness_ev 3.484

PM7_Global_Softness_ev 0.2870264064293915

PM7_Chemical_Potential_ev -2.114

PM7_Electronigativity_ev 2.114

PM7_Back_Donation_Energy_ev -0.871

PM7_Electrophilicity_ev 0.6413599311136624

OPENEYE_Name (2~{R},3~{S},6~{E},8~{R})-6-[(2~{E})-2-(2-aminothiazol-4-yl)-2-(2-fluoroethoxyimino)acetyl]imino-2-cyano-5-oxo-1,2,3,7-tetrahydropyrazolo[1,2-a]pyrazole-3-carboxylate

SMILES C(#N)C1C(N2C(=O)C(=NC(=O)C(=NOCCF)c3csc(n3)N)CN2C1)C(=O)[O-]

Canonical_SMILES FCCO/N=C(/c1csc(n1)N)C(=O)/N=C/1CN2N(C1=O)[C@@H]([C@@H](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/h6-7,11H,1-2,4-5H2,(H2,18,20)(H,26,27)/p-1/fC15H13FN7O5S/h18H2/q-1

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/h6-7,11H,1-2,4-5H2,(H2,18,20)(H,26,27)/b19-8+,21-10+/t7-,11+/m1/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:m/E:m/rA:42cCCCCCCCCCCCCCCCNNNNNNNOOOO-OFSHHHHHHHHHHHHH/rB:;d2;;s1;s5;;s3;s6;s8;s5;;s7s12;;s14;t1;s3d4;w8;s6s7;s11s12s19;s4;s10w13;d7;d9;d10;s9;s14s18;s15;s2s4;s2;s5;s6;s11;s11;s12;s12;s14;s14;s15;s15;s21;s21;/rC:1.3064,1.1644,0;-7.0597,1.8986,0;-6.0664,1.7828,0;-6.388,3.3724,0;;-.5952,-.8105,0;-2.5043,-.7942,0;-5.5752,.9118,0;.9159,-1.6932,0;-4.5752,.9017,0;-.5871,.8166,0;-2.4879,.8237,0;-3.084,.0206,0;-6.1013,-1.6811,0;-6.61,-2.5421,0;2.0529,1.8298,0;-5.6511,2.694,0;-6.0838,.0508,0;-1.5501,-.4949,0;-1.54,.5051,0;-6.2735,4.3658,0;-4.0839,.0307,0;-2.8229,-1.7421,0;.9108,-2.6932,0;-4.0665,1.7626,0;1.7844,-1.1976,0;-5.5926,-.8202,0;-7.1187,-3.403,0;-7.2625,2.8781,0;-7.3974,1.5299,0;.3699,-.3364,0;-.8009,-1.2662,0;-.7903,1.2735,0;-.1534,1.0654,0;-2.9183,1.0781,0;-2.2799,1.2784,0;-6.5318,-1.4268,0;-5.6708,-1.9355,0;-7.0405,-2.2877,0;-6.1795,-2.7964,0;-6.675,4.6638,0;-5.8147,4.5646,0;

Duplicates CHEMBL107929_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107929_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107929_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107929_t1.sdf

Formula	C₁₅H₁₃FN₇O₅S
MW	422.37
InChIKey	VXSXYQPGDTWEMN-FXRLVSDINA-M
Entry_Date	2023-09-01
Net_Charge	-1
Number_Atoms	43
Number_Heavy_Atoms	29
Number_Rings	3
Number_Bonds	45
Rotat_Bonds	8
Unbranched_Chain	5
Chiral_Centers	2
ONatoms	12
HB_Donor	2
HB_Acceptor	6
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	8
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	12
Lipinski_Violations	1
XLogP3	0
XLogP	-0.72
logP	-0.49412
PSA	202.81
MR	104.182
ABS	0.11
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-92.45739
PM7_Total_Energy_ev	-5437.4934
PM7_Electronic_Energy_ev	-40971.17347
PM7_Dipole_Debye	13.90521
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-5.598
PM7_LUMO_Energy_ev	1.37
PM7_COSMO_Area_square_ang	383.03
PM7_COSMO_Volue_cubic_ang	441.63
PM7_Electron_Affinity_ev	-1.37
PM7_Ionization_Energy_ev	5.598
PM7_Energy_Gap_ev	6.968
PM7_Global_Hardness_ev	3.484
PM7_Global_Softness_ev	0.2870264064293915
PM7_Chemical_Potential_ev	-2.114
PM7_Electronigativity_ev	2.114
PM7_Back_Donation_Energy_ev	-0.871
PM7_Electrophilicity_ev	0.6413599311136624
OPENEYE_Name	(2~{R},3~{S},6~{E},8~{R})-6-[(2~{E})-2-(2-aminothiazol-4-yl)-2-(2-fluoroethoxyimino)acetyl]imino-2-cyano-5-oxo-1,2,3,7-tetrahydropyrazolo[1,2-a]pyrazole-3-carboxylate
SMILES	C(#N)C1C(N2C(=O)C(=NC(=O)C(=NOCCF)c3csc(n3)N)CN2C1)C(=O)[O-]
Canonical_SMILES	FCCO/N=C(/c1csc(n1)N)C(=O)/N=C/1CN2N(C1=O)[C@@H]([C@@H](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/h6-7,11H,1-2,4-5H2,(H2,18,20)(H,26,27)/p-1/fC15H13FN7O5S/h18H2/q-1
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/h6-7,11H,1-2,4-5H2,(H2,18,20)(H,26,27)/b19-8+,21-10+/t7-,11+/m1/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:m/E:m/rA:42cCCCCCCCCCCCCCCCNNNNNNNOOOO-OFSHHHHHHHHHHHHH/rB:;d2;;s1;s5;;s3;s6;s8;s5;;s7s12;;s14;t1;s3d4;w8;s6s7;s11s12s19;s4;s10w13;d7;d9;d10;s9;s14s18;s15;s2s4;s2;s5;s6;s11;s11;s12;s12;s14;s14;s15;s15;s21;s21;/rC:1.3064,1.1644,0;-7.0597,1.8986,0;-6.0664,1.7828,0;-6.388,3.3724,0;;-.5952,-.8105,0;-2.5043,-.7942,0;-5.5752,.9118,0;.9159,-1.6932,0;-4.5752,.9017,0;-.5871,.8166,0;-2.4879,.8237,0;-3.084,.0206,0;-6.1013,-1.6811,0;-6.61,-2.5421,0;2.0529,1.8298,0;-5.6511,2.694,0;-6.0838,.0508,0;-1.5501,-.4949,0;-1.54,.5051,0;-6.2735,4.3658,0;-4.0839,.0307,0;-2.8229,-1.7421,0;.9108,-2.6932,0;-4.0665,1.7626,0;1.7844,-1.1976,0;-5.5926,-.8202,0;-7.1187,-3.403,0;-7.2625,2.8781,0;-7.3974,1.5299,0;.3699,-.3364,0;-.8009,-1.2662,0;-.7903,1.2735,0;-.1534,1.0654,0;-2.9183,1.0781,0;-2.2799,1.2784,0;-6.5318,-1.4268,0;-5.6708,-1.9355,0;-7.0405,-2.2877,0;-6.1795,-2.7964,0;-6.675,4.6638,0;-5.8147,4.5646,0;
Duplicates	CHEMBL107929_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107929_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107929_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107929_t1.sdf