CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI184282_p0 (99021)

Formula C₁₂H₁₂N₂O₅S

MW 296.3

InChIKey NANJICKTJNNTGA-CUNFQGHENA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 32

Number_Heavy_Atoms 20

Number_Rings 2

Number_Bonds 33

Rotat_Bonds 6

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 7

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP -6.9

logP -0.0417

PSA 155.35

MR 75.675

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -145.11774

PM7_Total_Energy_ev -3660.91883

PM7_Electronic_Energy_ev -23291.51441

PM7_Dipole_Debye 3.92138

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.127

PM7_LUMO_Energy_ev -1.929

PM7_COSMO_Area_square_ang 289.14

PM7_COSMO_Volue_cubic_ang 322.96

PM7_Electron_Affinity_ev 1.929

PM7_Ionization_Energy_ev 9.127

PM7_Energy_Gap_ev 7.198

PM7_Global_Hardness_ev 3.599

PM7_Global_Softness_ev 0.27785495971103086

PM7_Chemical_Potential_ev -5.528

PM7_Electronigativity_ev 5.528

PM7_Back_Donation_Energy_ev -0.89975

PM7_Electrophilicity_ev 4.245454848569047

OPENEYE_Name (3~{S})-7-[(2~{R})-2-amino-2-carboxy-ethyl]-5-oxo-2,3-dihydro-1,4-benzothiazine-3-carboxylic acid

SMILES C1=C(C=C2C(=NC(CS2)C(=O)O)C1=O)CC(C(=O)O)N

Canonical_SMILES N[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)/f/h16,18H

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)/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:11,1,2,9,3,12,10,6,4,5,8,7,14,13,15,19,17,18,16,20/rA:32cCCCCCCCCCCCCNNOOOOOSHHHHHHHHHHHH/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;s18;s19;/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;-3.2324,1.1301,0;4.801,-1.1117,0;-1.7299,.2685,0;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;-1.1162,1.0693,0;-.6188,1.9368,0;-1.4863,2.4343,0;-3.0347,2.2467,0;-2.6039,2.998,0;4.9718,-1.5817,0;-1.9786,-.1653,0;

Duplicates ChEBI184282_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184282_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184282_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184282_p0.sdf

Formula	C₁₂H₁₂N₂O₅S
MW	296.3
InChIKey	NANJICKTJNNTGA-CUNFQGHENA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	32
Number_Heavy_Atoms	20
Number_Rings	2
Number_Bonds	33
Rotat_Bonds	6
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	7
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	-6.9
logP	-0.0417
PSA	155.35
MR	75.675
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-145.11774
PM7_Total_Energy_ev	-3660.91883
PM7_Electronic_Energy_ev	-23291.51441
PM7_Dipole_Debye	3.92138
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.127
PM7_LUMO_Energy_ev	-1.929
PM7_COSMO_Area_square_ang	289.14
PM7_COSMO_Volue_cubic_ang	322.96
PM7_Electron_Affinity_ev	1.929
PM7_Ionization_Energy_ev	9.127
PM7_Energy_Gap_ev	7.198
PM7_Global_Hardness_ev	3.599
PM7_Global_Softness_ev	0.27785495971103086
PM7_Chemical_Potential_ev	-5.528
PM7_Electronigativity_ev	5.528
PM7_Back_Donation_Energy_ev	-0.89975
PM7_Electrophilicity_ev	4.245454848569047
OPENEYE_Name	(3~{S})-7-[(2~{R})-2-amino-2-carboxy-ethyl]-5-oxo-2,3-dihydro-1,4-benzothiazine-3-carboxylic acid
SMILES	C1=C(C=C2C(=NC(CS2)C(=O)O)C1=O)CC(C(=O)O)N
Canonical_SMILES	N[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)/f/h16,18H
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)/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:11,1,2,9,3,12,10,6,4,5,8,7,14,13,15,19,17,18,16,20/rA:32cCCCCCCCCCCCCNNOOOOOSHHHHHHHHHHHH/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;s18;s19;/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;-3.2324,1.1301,0;4.801,-1.1117,0;-1.7299,.2685,0;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;-1.1162,1.0693,0;-.6188,1.9368,0;-1.4863,2.4343,0;-3.0347,2.2467,0;-2.6039,2.998,0;4.9718,-1.5817,0;-1.9786,-.1653,0;
Duplicates	ChEBI184282_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184282_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184282_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184282_p0.sdf