CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL109746_t1 (10494)

Formula C₁₅H₁₆BrN₆O₇S₂

MW 536.35

InChIKey QJCHFGBSOGRAEL-NMKZMLDENA-M

Entry_Date 2023-09-01

Net_Charge -1

Number_Atoms 48

Number_Heavy_Atoms 31

Number_Rings 3

Number_Bonds 50

Rotat_Bonds 9

Unbranched_Chain 5

Chiral_Centers 2

ONatoms 13

HB_Donor 2

HB_Acceptor 7

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 9

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 13

Lipinski_Violations 2

XLogP3 0

XLogP -0.63

logP 0.2855

PSA 221.54

MR 121.216

ABS 0.11

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -149.14261

PM7_Total_Energy_ev -5816.28307

PM7_Electronic_Energy_ev -47546.30549

PM7_Dipole_Debye 16.0879

PM7_Point_Group C1

PM7_HOMO_Energy_ev -5.442

PM7_LUMO_Energy_ev 1.411

PM7_COSMO_Area_square_ang 421.7

PM7_COSMO_Volue_cubic_ang 505.8

PM7_Electron_Affinity_ev -1.411

PM7_Ionization_Energy_ev 5.442

PM7_Energy_Gap_ev 6.853

PM7_Global_Hardness_ev 3.4265

PM7_Global_Softness_ev 0.29184298847220197

PM7_Chemical_Potential_ev -2.0155

PM7_Electronigativity_ev 2.0155

PM7_Back_Donation_Energy_ev -0.856625

PM7_Electrophilicity_ev 0.5927681672260324

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

SMILES c1c(nc(s1)N)C(=NOCCBr)C(=O)N=C2C(=O)N3C(C(CN3C2)S(=O)(=O)C)C(=O)[O-]

Canonical_SMILES BrCCO/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/C15H17BrN6O7S2/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,2-5H2,1H3,(H2,17,19)(H,25,26)/p-1/fC15H16BrN6O7S2/h17H2/q-1

InChI_3D 1S/C15H17BrN6O7S2/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,2-5H2,1H3,(H2,17,19)(H,25,26)/b18-7+,20-10+/t9-,11+/m1/s1

AuxInfo 1/1/N:13,15,14,11,10,1,12,2,5,7,4,9,6,8,3,31,20,21,16,17,19,18,24,22,23,27,25,26,28,29,30/E:(25,26)(27,28)/F:m/E:m/CRV:31.6/rA:47cCCCCCCCCCCCCCCCNNNNNNOOOOOO-OSSBrHHHHHHHHHHHHHHHH/rB:d1;;;s4;;s2;s4;s7;s5;;s6s11;;;s14;s2d3;w7;s4s6;s10s11s18;s3;s9w12;d6;d8;d9;;;s8;s14s17;s1s3;s5s13d25d26;s15;s1;s4;s5;s10;s10;s11;s11;s13;s13;s13;s14;s14;s15;s15;s20;s20;/rC:-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;-6.61,-2.5421,0;-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;-7.1187,-3.403,0;-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;-7.0405,-2.2877,0;-6.1795,-2.7964,0;-6.675,4.6638,0;-5.8147,4.5646,0;

Duplicates CHEMBL109746_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109746_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109746_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109746_t1.sdf

Formula	C₁₅H₁₆BrN₆O₇S₂
MW	536.35
InChIKey	QJCHFGBSOGRAEL-NMKZMLDENA-M
Entry_Date	2023-09-01
Net_Charge	-1
Number_Atoms	48
Number_Heavy_Atoms	31
Number_Rings	3
Number_Bonds	50
Rotat_Bonds	9
Unbranched_Chain	5
Chiral_Centers	2
ONatoms	13
HB_Donor	2
HB_Acceptor	7
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	9
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	13
Lipinski_Violations	2
XLogP3	0
XLogP	-0.63
logP	0.2855
PSA	221.54
MR	121.216
ABS	0.11
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-149.14261
PM7_Total_Energy_ev	-5816.28307
PM7_Electronic_Energy_ev	-47546.30549
PM7_Dipole_Debye	16.0879
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-5.442
PM7_LUMO_Energy_ev	1.411
PM7_COSMO_Area_square_ang	421.7
PM7_COSMO_Volue_cubic_ang	505.8
PM7_Electron_Affinity_ev	-1.411
PM7_Ionization_Energy_ev	5.442
PM7_Energy_Gap_ev	6.853
PM7_Global_Hardness_ev	3.4265
PM7_Global_Softness_ev	0.29184298847220197
PM7_Chemical_Potential_ev	-2.0155
PM7_Electronigativity_ev	2.0155
PM7_Back_Donation_Energy_ev	-0.856625
PM7_Electrophilicity_ev	0.5927681672260324
OPENEYE_Name	(2~{R},3~{R},6~{E},8~{S})-6-[(2~{E})-2-(2-aminothiazol-4-yl)-2-(2-bromoethoxyimino)acetyl]imino-2-methylsulfonyl-5-oxo-1,2,3,7-tetrahydropyrazolo[1,2-a]pyrazole-3-carboxylate
SMILES	c1c(nc(s1)N)C(=NOCCBr)C(=O)N=C2C(=O)N3C(C(CN3C2)S(=O)(=O)C)C(=O)[O-]
Canonical_SMILES	BrCCO/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/C15H17BrN6O7S2/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,2-5H2,1H3,(H2,17,19)(H,25,26)/p-1/fC15H16BrN6O7S2/h17H2/q-1
InChI_3D	1S/C15H17BrN6O7S2/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,2-5H2,1H3,(H2,17,19)(H,25,26)/b18-7+,20-10+/t9-,11+/m1/s1
AuxInfo	1/1/N:13,15,14,11,10,1,12,2,5,7,4,9,6,8,3,31,20,21,16,17,19,18,24,22,23,27,25,26,28,29,30/E:(25,26)(27,28)/F:m/E:m/CRV:31.6/rA:47cCCCCCCCCCCCCCCCNNNNNNOOOOOO-OSSBrHHHHHHHHHHHHHHHH/rB:d1;;;s4;;s2;s4;s7;s5;;s6s11;;;s14;s2d3;w7;s4s6;s10s11s18;s3;s9w12;d6;d8;d9;;;s8;s14s17;s1s3;s5s13d25d26;s15;s1;s4;s5;s10;s10;s11;s11;s13;s13;s13;s14;s14;s15;s15;s20;s20;/rC:-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;-6.61,-2.5421,0;-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;-7.1187,-3.403,0;-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;-7.0405,-2.2877,0;-6.1795,-2.7964,0;-6.675,4.6638,0;-5.8147,4.5646,0;
Duplicates	CHEMBL109746_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109746_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109746_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109746_t1.sdf