CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111273_t1 (12264)

Formula C₁₅H₁₄N₇O₇S₂

MW 468.44

InChIKey CTEBXTAUTDGAPS-CERAGSMDNA-M

Entry_Date 2023-09-01

Net_Charge -1

Number_Atoms 46

Number_Heavy_Atoms 31

Number_Rings 3

Number_Bonds 48

Rotat_Bonds 8

Unbranched_Chain 5

Chiral_Centers 2

ONatoms 14

HB_Donor 2

HB_Acceptor 8

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 10

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 14

Lipinski_Violations 1

XLogP3 0

XLogP -1.72

logP -0.58582

PSA 245.33

MR 113.095

ABS 0.11

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -114.18005

PM7_Total_Energy_ev -5752.25618

PM7_Electronic_Energy_ev -46119.97282

PM7_Dipole_Debye 11.31776

PM7_Point_Group C1

PM7_HOMO_Energy_ev -5.536

PM7_LUMO_Energy_ev 1.249

PM7_COSMO_Area_square_ang 407.12

PM7_COSMO_Volue_cubic_ang 481.01

PM7_Electron_Affinity_ev -1.249

PM7_Ionization_Energy_ev 5.536

PM7_Energy_Gap_ev 6.785

PM7_Global_Hardness_ev 3.3925

PM7_Global_Softness_ev 0.2947678703021371

PM7_Chemical_Potential_ev -2.1435

PM7_Electronigativity_ev 2.1435

PM7_Back_Donation_Energy_ev -0.848125

PM7_Electrophilicity_ev 0.677169086219602

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

SMILES C(#N)CON=C(c1csc(n1)N)C(=O)N=C2C(=O)N3C(C(CN3C2)S(=O)(=O)C)C(=O)[O-]

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

InChI 1/C15H15N7O7S2/c1-31(27,28)9-5-21-4-7(13(24)22(21)11(9)14(25)26)18-12(23)10(20-29-3-2-16)8-6-30-15(17)19-8/h6,9,11H,3-5H2,1H3,(H2,17,19)(H,25,26)/p-1/fC15H14N7O7S2/h17H2/q-1

InChI_3D 1S/C15H15N7O7S2/c1-31(27,28)9-5-21-4-7(13(24)22(21)11(9)14(25)26)18-12(23)10(20-29-3-2-16)8-6-30-15(17)19-8/h6,9,11H,3-5H2,1H3,(H2,17,19)(H,25,26)/b18-7+,20-10+/t9-,11+/m1/s1

AuxInfo 1/1/N:14,1,15,12,11,2,13,3,6,8,5,10,7,9,4,16,21,22,17,18,20,19,25,23,24,28,26,27,29,30,31/E:(25,26)(27,28)/F:m/E:m/CRV:31.6/rA:45cCCCCCCCCCCCCCCCNNNNNNNOOOOOO-OSSHHHHHHHHHHHHHH/rB:;d2;;;s5;;s3;s5;s8;s6;;s7s12;;s1;t1;s3d4;w8;s5s7;s11s12s19;s4;s10w13;d7;d9;d10;;;s9;s15s18;s2s4;s6s14d26d27;s2;s5;s6;s11;s11;s12;s12;s14;s14;s14;s15;s15;s21;s21;/rC:-6.61,-2.5421,0;-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;-1.3151,-2.4056,0;-4.5752,.9017,0;-.5871,.8166,0;-2.4879,.8237,0;-3.084,.0206,0;2.0529,1.8298,0;-6.1013,-1.6811,0;-7.1187,-3.403,0;-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;-2.3101,-2.5051,0;-4.0665,1.7626,0;.641,1.9109,0;1.9718,.4179,0;-.7314,-3.2176,0;-5.5926,-.8202,0;-7.2625,2.8781,0;1.3064,1.1644,0;-7.3974,1.5299,0;-.1635,-1.0627,0;.3699,-.3364,0;-.7903,1.2735,0;-.1534,1.0654,0;-2.9183,1.0781,0;-2.2799,1.2784,0;1.7202,2.2031,0;2.3856,1.4566,0;2.4261,2.1625,0;-6.5318,-1.4268,0;-5.6708,-1.9355,0;-6.675,4.6638,0;-5.8147,4.5646,0;

Duplicates CHEMBL111273_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111273_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111273_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111273_t1.sdf

Formula	C₁₅H₁₄N₇O₇S₂
MW	468.44
InChIKey	CTEBXTAUTDGAPS-CERAGSMDNA-M
Entry_Date	2023-09-01
Net_Charge	-1
Number_Atoms	46
Number_Heavy_Atoms	31
Number_Rings	3
Number_Bonds	48
Rotat_Bonds	8
Unbranched_Chain	5
Chiral_Centers	2
ONatoms	14
HB_Donor	2
HB_Acceptor	8
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	10
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	14
Lipinski_Violations	1
XLogP3	0
XLogP	-1.72
logP	-0.58582
PSA	245.33
MR	113.095
ABS	0.11
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-114.18005
PM7_Total_Energy_ev	-5752.25618
PM7_Electronic_Energy_ev	-46119.97282
PM7_Dipole_Debye	11.31776
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-5.536
PM7_LUMO_Energy_ev	1.249
PM7_COSMO_Area_square_ang	407.12
PM7_COSMO_Volue_cubic_ang	481.01
PM7_Electron_Affinity_ev	-1.249
PM7_Ionization_Energy_ev	5.536
PM7_Energy_Gap_ev	6.785
PM7_Global_Hardness_ev	3.3925
PM7_Global_Softness_ev	0.2947678703021371
PM7_Chemical_Potential_ev	-2.1435
PM7_Electronigativity_ev	2.1435
PM7_Back_Donation_Energy_ev	-0.848125
PM7_Electrophilicity_ev	0.677169086219602
OPENEYE_Name	(2~{R},3~{R},6~{E},8~{S})-6-[(2~{E})-2-(2-aminothiazol-4-yl)-2-(cyanomethoxyimino)acetyl]imino-2-methylsulfonyl-5-oxo-1,2,3,7-tetrahydropyrazolo[1,2-a]pyrazole-3-carboxylate
SMILES	C(#N)CON=C(c1csc(n1)N)C(=O)N=C2C(=O)N3C(C(CN3C2)S(=O)(=O)C)C(=O)[O-]
Canonical_SMILES	N#CCO/N=C(c1csc(n1)N)/C(=O)/N=C/1CN2N(C1=O)[C@@H]([C@@H](C2)S(=O)(=O)C)C(=O)O
InChI	1/C15H15N7O7S2/c1-31(27,28)9-5-21-4-7(13(24)22(21)11(9)14(25)26)18-12(23)10(20-29-3-2-16)8-6-30-15(17)19-8/h6,9,11H,3-5H2,1H3,(H2,17,19)(H,25,26)/p-1/fC15H14N7O7S2/h17H2/q-1
InChI_3D	1S/C15H15N7O7S2/c1-31(27,28)9-5-21-4-7(13(24)22(21)11(9)14(25)26)18-12(23)10(20-29-3-2-16)8-6-30-15(17)19-8/h6,9,11H,3-5H2,1H3,(H2,17,19)(H,25,26)/b18-7+,20-10+/t9-,11+/m1/s1
AuxInfo	1/1/N:14,1,15,12,11,2,13,3,6,8,5,10,7,9,4,16,21,22,17,18,20,19,25,23,24,28,26,27,29,30,31/E:(25,26)(27,28)/F:m/E:m/CRV:31.6/rA:45cCCCCCCCCCCCCCCCNNNNNNNOOOOOO-OSSHHHHHHHHHHHHHH/rB:;d2;;;s5;;s3;s5;s8;s6;;s7s12;;s1;t1;s3d4;w8;s5s7;s11s12s19;s4;s10w13;d7;d9;d10;;;s9;s15s18;s2s4;s6s14d26d27;s2;s5;s6;s11;s11;s12;s12;s14;s14;s14;s15;s15;s21;s21;/rC:-6.61,-2.5421,0;-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;-1.3151,-2.4056,0;-4.5752,.9017,0;-.5871,.8166,0;-2.4879,.8237,0;-3.084,.0206,0;2.0529,1.8298,0;-6.1013,-1.6811,0;-7.1187,-3.403,0;-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;-2.3101,-2.5051,0;-4.0665,1.7626,0;.641,1.9109,0;1.9718,.4179,0;-.7314,-3.2176,0;-5.5926,-.8202,0;-7.2625,2.8781,0;1.3064,1.1644,0;-7.3974,1.5299,0;-.1635,-1.0627,0;.3699,-.3364,0;-.7903,1.2735,0;-.1534,1.0654,0;-2.9183,1.0781,0;-2.2799,1.2784,0;1.7202,2.2031,0;2.3856,1.4566,0;2.4261,2.1625,0;-6.5318,-1.4268,0;-5.6708,-1.9355,0;-6.675,4.6638,0;-5.8147,4.5646,0;
Duplicates	CHEMBL111273_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111273_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111273_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111273_t1.sdf