CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI184282_p7 (99022)

Formula C₁₂H₁₁N₂O₅S

MW 295.29

InChIKey NANJICKTJNNTGA-QTFXWBLZNA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 33

Number_Heavy_Atoms 20

Number_Rings 2

Number_Bonds 34

Rotat_Bonds 6

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 7

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP -5.48

logP -1.4588

PSA 156.97

MR 76.9327

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -168.83308

PM7_Total_Energy_ev -3648.55657

PM7_Electronic_Energy_ev -23000.15385

PM7_Dipole_Debye 10.71729

PM7_Point_Group C1

PM7_HOMO_Energy_ev -5.614

PM7_LUMO_Energy_ev 0.543

PM7_COSMO_Area_square_ang 284.07

PM7_COSMO_Volue_cubic_ang 321.49

PM7_Electron_Affinity_ev -0.543

PM7_Ionization_Energy_ev 5.614

PM7_Energy_Gap_ev 6.157

PM7_Global_Hardness_ev 3.0785

PM7_Global_Softness_ev 0.32483352281955497

PM7_Chemical_Potential_ev -2.5355

PM7_Electronigativity_ev 2.5355

PM7_Back_Donation_Energy_ev -0.769625

PM7_Electrophilicity_ev 1.0441384196849115

OPENEYE_Name (3~{S})-7-[(2~{R})-2-azaniumyl-2-carboxylato-ethyl]-5-oxo-2,3-dihydro-1,4-benzothiazine-3-carboxylate

SMILES C1=C(C=C2C(=NC(CS2)C(=O)[O-])C1=O)CC(C(=O)[O-])[NH3+]

Canonical_SMILES [NH3+][C@@H](C(=O)O)CC1=CC(=O)C2=N[C@H](CSC2=C1)C(=O)O

InChI 1/C12H12N2O5S/c13-6(11(16)17)1-5-2-8(15)10-9(3-5)20-4-7(14-10)12(18)19/h2-3,6-7H,1,4,13H2,(H,16,17)(H,18,19)/p-1/fC12H11N2O5S/h13H/q-1

InChI_3D 1S/C12H12N2O5S/c13-6(11(16)17)1-5-2-8(15)10-9(3-5)20-4-7(14-10)12(18)19/h2-3,6-7H,1,4,13H2,(H,16,17)(H,18,19)/p+1/t6-,7-/m1/s1

AuxInfo 1/1/N:11,1,2,9,3,12,10,6,4,5,8,7,14,13,15,17,19,16,18,20/E:(16,17)(18,19)/F:m/E:m/rA:31cCCCCCCCCCCCCNN+OOOO-O-SHHHHHHHHHHH/rB:;d1s2;d2;s4;s1s5;;;;s7s9;s3;s8s11;d5s10;s12;d6;d7;d8;s7;s8;s4s9;s1;s2;s9;s9;s10;s11;s11;s12;s14;s14;s14;/rC:;.8679,1.5135,0;0,1.0056,0;1.7358,1.0056,0;1.7371,0,0;.8679,-.4977,0;3.8163,-.9376,0;-2.2324,1.133,0;3.4735,1.0079,0;3.4748,.0023,0;-.8675,1.5031,0;-1.735,2.0005,0;2.6038,-.4989,0;-2.6025,2.498,0;.8676,-1.4977,0;3.1731,-1.7033,0;-1.7299,.2685,0;4.801,-1.1117,0;-3.2324,1.1301,0;2.6012,1.5123,0;-.4326,-.2506,0;.8679,2.0135,0;3.6445,1.4777,0;3.966,.9214,0;3.9672,.0893,0;-.6188,1.9368,0;-1.1162,1.0693,0;-1.4863,2.4343,0;-2.3537,2.9317,0;-2.8512,2.0642,0;-3.0362,2.7467,0;

Duplicates ChEBI184282_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184282_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184282_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184282_p7.sdf

Formula	C₁₂H₁₁N₂O₅S
MW	295.29
InChIKey	NANJICKTJNNTGA-QTFXWBLZNA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	33
Number_Heavy_Atoms	20
Number_Rings	2
Number_Bonds	34
Rotat_Bonds	6
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	7
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	-5.48
logP	-1.4588
PSA	156.97
MR	76.9327
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-168.83308
PM7_Total_Energy_ev	-3648.55657
PM7_Electronic_Energy_ev	-23000.15385
PM7_Dipole_Debye	10.71729
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-5.614
PM7_LUMO_Energy_ev	0.543
PM7_COSMO_Area_square_ang	284.07
PM7_COSMO_Volue_cubic_ang	321.49
PM7_Electron_Affinity_ev	-0.543
PM7_Ionization_Energy_ev	5.614
PM7_Energy_Gap_ev	6.157
PM7_Global_Hardness_ev	3.0785
PM7_Global_Softness_ev	0.32483352281955497
PM7_Chemical_Potential_ev	-2.5355
PM7_Electronigativity_ev	2.5355
PM7_Back_Donation_Energy_ev	-0.769625
PM7_Electrophilicity_ev	1.0441384196849115
OPENEYE_Name	(3~{S})-7-[(2~{R})-2-azaniumyl-2-carboxylato-ethyl]-5-oxo-2,3-dihydro-1,4-benzothiazine-3-carboxylate
SMILES	C1=C(C=C2C(=NC(CS2)C(=O)[O-])C1=O)CC(C(=O)[O-])[NH3+]
Canonical_SMILES	[NH3+][C@@H](C(=O)O)CC1=CC(=O)C2=N[C@H](CSC2=C1)C(=O)O
InChI	1/C12H12N2O5S/c13-6(11(16)17)1-5-2-8(15)10-9(3-5)20-4-7(14-10)12(18)19/h2-3,6-7H,1,4,13H2,(H,16,17)(H,18,19)/p-1/fC12H11N2O5S/h13H/q-1
InChI_3D	1S/C12H12N2O5S/c13-6(11(16)17)1-5-2-8(15)10-9(3-5)20-4-7(14-10)12(18)19/h2-3,6-7H,1,4,13H2,(H,16,17)(H,18,19)/p+1/t6-,7-/m1/s1
AuxInfo	1/1/N:11,1,2,9,3,12,10,6,4,5,8,7,14,13,15,17,19,16,18,20/E:(16,17)(18,19)/F:m/E:m/rA:31cCCCCCCCCCCCCNN+OOOO-O-SHHHHHHHHHHH/rB:;d1s2;d2;s4;s1s5;;;;s7s9;s3;s8s11;d5s10;s12;d6;d7;d8;s7;s8;s4s9;s1;s2;s9;s9;s10;s11;s11;s12;s14;s14;s14;/rC:;.8679,1.5135,0;0,1.0056,0;1.7358,1.0056,0;1.7371,0,0;.8679,-.4977,0;3.8163,-.9376,0;-2.2324,1.133,0;3.4735,1.0079,0;3.4748,.0023,0;-.8675,1.5031,0;-1.735,2.0005,0;2.6038,-.4989,0;-2.6025,2.498,0;.8676,-1.4977,0;3.1731,-1.7033,0;-1.7299,.2685,0;4.801,-1.1117,0;-3.2324,1.1301,0;2.6012,1.5123,0;-.4326,-.2506,0;.8679,2.0135,0;3.6445,1.4777,0;3.966,.9214,0;3.9672,.0893,0;-.6188,1.9368,0;-1.1162,1.0693,0;-1.4863,2.4343,0;-2.3537,2.9317,0;-2.8512,2.0642,0;-3.0362,2.7467,0;
Duplicates	ChEBI184282_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184282_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184282_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184282_p7.sdf