CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111296_t1 (12290)

Formula C₁₄H₁₂N₇O₅S

MW 390.35

InChIKey MBDYSNZDGOVASG-SGBXRRBXNA-M

Entry_Date 2023-09-01

Net_Charge -1

Number_Atoms 40

Number_Heavy_Atoms 27

Number_Rings 3

Number_Bonds 42

Rotat_Bonds 6

Unbranched_Chain 3

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 -0.74

logP -0.83382

PSA 202.81

MR 99.3242

ABS 0.11

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -59.96038

PM7_Total_Energy_ev -4835.9269

PM7_Electronic_Energy_ev -37369.66372

PM7_Dipole_Debye 11.62393

PM7_Point_Group C1

PM7_HOMO_Energy_ev -5.742

PM7_LUMO_Energy_ev 1.519

PM7_COSMO_Area_square_ang 345.87

PM7_COSMO_Volue_cubic_ang 407.56

PM7_Electron_Affinity_ev -1.519

PM7_Ionization_Energy_ev 5.742

PM7_Energy_Gap_ev 7.261

PM7_Global_Hardness_ev 3.6305

PM7_Global_Softness_ev 0.27544415369783776

PM7_Chemical_Potential_ev -2.1115

PM7_Electronigativity_ev 2.1115

PM7_Back_Donation_Energy_ev -0.907625

PM7_Electrophilicity_ev 0.6140245489601983

OPENEYE_Name (2~{R},3~{S},6~{E},8~{R})-6-[(2~{Z})-2-(2-aminothiazol-4-yl)-2-methoxyimino-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(=NOC)c3csc(n3)N)CN2C1)C(=O)[O-]

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

InChI 1/C14H13N7O5S/c1-26-19-9(8-5-27-14(16)18-8)11(22)17-7-4-20-3-6(2-15)10(13(24)25)21(20)12(7)23/h5-6,10H,3-4H2,1H3,(H2,16,18)(H,24,25)/p-1/fC14H12N7O5S/h16H2/q-1

InChI_3D 1S/C14H13N7O5S/c1-26-19-9(8-5-27-14(16)18-8)11(22)17-7-4-20-3-6(2-15)10(13(24)25)21(20)12(7)23/h5-6,10H,3-4H2,1H3,(H2,16,18)(H,24,25)/b17-7+,19-9-/t6-,10+/m1/s1

AuxInfo 1/1/N:14,1,11,12,2,5,13,3,8,6,10,7,9,4,15,20,21,16,17,19,18,24,22,23,25,26,27/E:(24,25)/F:m/E:m/rA:39cCCCCCCCCCCCCCCNNNNNNNOOOO-OSHHHHHHHHHHHH/rB:;d2;;s1;s5;;s3;s6;s8;s5;;s7s12;;t1;s3d4;w8;s6s7;s11s12s18;s4;s10w13;d7;d9;d10;s9;s14s17;s2s4;s2;s5;s6;s11;s11;s12;s12;s14;s14;s14;s20;s20;/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;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;-7.2625,2.8781,0;-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;-5.6708,-1.9355,0;-6.5318,-1.4268,0;-6.3556,-2.1116,0;-6.675,4.6638,0;-5.8147,4.5646,0;

Duplicates CHEMBL111296_t1;CHEMBL296329_s0_t1;CHEMBL432996_s0_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111296_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111296_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111296_t1.sdf

Formula	C₁₄H₁₂N₇O₅S
MW	390.35
InChIKey	MBDYSNZDGOVASG-SGBXRRBXNA-M
Entry_Date	2023-09-01
Net_Charge	-1
Number_Atoms	40
Number_Heavy_Atoms	27
Number_Rings	3
Number_Bonds	42
Rotat_Bonds	6
Unbranched_Chain	3
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	-0.74
logP	-0.83382
PSA	202.81
MR	99.3242
ABS	0.11
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-59.96038
PM7_Total_Energy_ev	-4835.9269
PM7_Electronic_Energy_ev	-37369.66372
PM7_Dipole_Debye	11.62393
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-5.742
PM7_LUMO_Energy_ev	1.519
PM7_COSMO_Area_square_ang	345.87
PM7_COSMO_Volue_cubic_ang	407.56
PM7_Electron_Affinity_ev	-1.519
PM7_Ionization_Energy_ev	5.742
PM7_Energy_Gap_ev	7.261
PM7_Global_Hardness_ev	3.6305
PM7_Global_Softness_ev	0.27544415369783776
PM7_Chemical_Potential_ev	-2.1115
PM7_Electronigativity_ev	2.1115
PM7_Back_Donation_Energy_ev	-0.907625
PM7_Electrophilicity_ev	0.6140245489601983
OPENEYE_Name	(2~{R},3~{S},6~{E},8~{R})-6-[(2~{Z})-2-(2-aminothiazol-4-yl)-2-methoxyimino-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(=NOC)c3csc(n3)N)CN2C1)C(=O)[O-]
Canonical_SMILES	N#C[C@@H]1CN2N([C@@H]1C(=O)O)C(=O)/C(=N/C(=O)/C(=NOC)/c1csc(n1)N)/C2
InChI	1/C14H13N7O5S/c1-26-19-9(8-5-27-14(16)18-8)11(22)17-7-4-20-3-6(2-15)10(13(24)25)21(20)12(7)23/h5-6,10H,3-4H2,1H3,(H2,16,18)(H,24,25)/p-1/fC14H12N7O5S/h16H2/q-1
InChI_3D	1S/C14H13N7O5S/c1-26-19-9(8-5-27-14(16)18-8)11(22)17-7-4-20-3-6(2-15)10(13(24)25)21(20)12(7)23/h5-6,10H,3-4H2,1H3,(H2,16,18)(H,24,25)/b17-7+,19-9-/t6-,10+/m1/s1
AuxInfo	1/1/N:14,1,11,12,2,5,13,3,8,6,10,7,9,4,15,20,21,16,17,19,18,24,22,23,25,26,27/E:(24,25)/F:m/E:m/rA:39cCCCCCCCCCCCCCCNNNNNNNOOOO-OSHHHHHHHHHHHH/rB:;d2;;s1;s5;;s3;s6;s8;s5;;s7s12;;t1;s3d4;w8;s6s7;s11s12s18;s4;s10w13;d7;d9;d10;s9;s14s17;s2s4;s2;s5;s6;s11;s11;s12;s12;s14;s14;s14;s20;s20;/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;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;-7.2625,2.8781,0;-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;-5.6708,-1.9355,0;-6.5318,-1.4268,0;-6.3556,-2.1116,0;-6.675,4.6638,0;-5.8147,4.5646,0;
Duplicates	CHEMBL111296_t1;CHEMBL296329_s0_t1;CHEMBL432996_s0_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111296_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111296_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111296_t1.sdf