CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI2255_p7_t0 (510)

Formula C₁₀H₁₂N₂O₅S

MW 272.28

InChIKey HSHGZXNAXBPPDL-WXRBYKJCNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 31

Number_Heavy_Atoms 18

Number_Rings 2

Number_Bonds 32

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 7

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP -3.54

logP -1.6483

PSA 136.85

MR 67.1059

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -115.29115

PM7_Total_Energy_ev -3413.30189

PM7_Electronic_Energy_ev -21738.1325

PM7_Dipole_Debye 11.87328

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.251

PM7_LUMO_Energy_ev -1.46

PM7_COSMO_Area_square_ang 258.93

PM7_COSMO_Volue_cubic_ang 287.94

PM7_Electron_Affinity_ev 1.46

PM7_Ionization_Energy_ev 9.251

PM7_Energy_Gap_ev 7.791

PM7_Global_Hardness_ev 3.8955

PM7_Global_Softness_ev 0.2567064561673726

PM7_Chemical_Potential_ev -5.3555

PM7_Electronigativity_ev 5.3555

PM7_Back_Donation_Energy_ev -0.973875

PM7_Electrophilicity_ev 3.6813477409831856

OPENEYE_Name (6~{R},7~{R})-3-(acetoxymethyl)-7-azaniumyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

SMILES C1(=C(CSC2N1C(=O)C2[NH3+])COC(=O)C)C(=O)[O-]

Canonical_SMILES CC(=O)OCC1=C(C(=O)O)N2[C@H](SC1)[C@@H](C2=O)[NH3+]

InChI 1/C10H12N2O5S/c1-4(13)17-2-5-3-18-9-6(11)8(14)12(9)7(5)10(15)16/h6,9H,2-3,11H2,1H3,(H,15,16)/f/h11H

InChI_3D 1S/C10H12N2O5S/c1-4(13)17-2-5-3-18-9-6(11)8(14)12(9)7(5)10(15)16/h6,9H,2-3,11H2,1H3,(H,15,16)/p+1/t6-,9-/m1/s1

AuxInfo 1/1/N:9,10,6,5,2,7,1,3,8,4,12,11,15,13,14,16,17,18/E:(15,16)/F:m/E:m/rA:30cCCCCCCCCCCNN+OOOO-OSHHHHHHHHHHHH/rB:d1;;s1;;s2;s3;s7;s5;s2;s1s3s8;s7;d3;d4;d5;s4;s5s10;s6s8;s6;s6;s7;s8;s9;s9;s9;s10;s10;s12;s12;s12;/rC:-.8716,-.4998,0;;-2.7429,.0003,0;-.8731,-1.4998,0;1.729,-2.0026,0;.0001,1.0055,0;-2.7429,1.0058,0;-1.7374,1.0058,0;2.5943,-2.504,0;.8653,-.5013,0;-1.7375,.0003,0;-3.7429,1.0058,0;-3.45,-.7068,0;-1.7399,-1.9985,0;.8622,-2.5013,0;-.0079,-2.0011,0;1.7305,-1.0026,0;-.8713,1.5112,0;.1718,1.4751,0;.4924,.9183,0;-2.7429,1.5058,0;-1.8679,1.4885,0;2.3436,-2.9366,0;2.8449,-2.0713,0;3.0269,-2.7546,0;.6146,-.9339,0;1.1159,-.0687,0;-3.7429,1.5058,0;-3.7429,.5058,0;-4.2429,1.0058,0;

Duplicates ChEBI2255_p7_t0;ChEBI58501_t0;ChEBI93903_s0_p7_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/ChEBI2255_p7_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/ChEBI2255_p7_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/ChEBI2255_p7_t0.sdf

Formula	C₁₀H₁₂N₂O₅S
MW	272.28
InChIKey	HSHGZXNAXBPPDL-WXRBYKJCNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	31
Number_Heavy_Atoms	18
Number_Rings	2
Number_Bonds	32
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	7
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	-3.54
logP	-1.6483
PSA	136.85
MR	67.1059
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-115.29115
PM7_Total_Energy_ev	-3413.30189
PM7_Electronic_Energy_ev	-21738.1325
PM7_Dipole_Debye	11.87328
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.251
PM7_LUMO_Energy_ev	-1.46
PM7_COSMO_Area_square_ang	258.93
PM7_COSMO_Volue_cubic_ang	287.94
PM7_Electron_Affinity_ev	1.46
PM7_Ionization_Energy_ev	9.251
PM7_Energy_Gap_ev	7.791
PM7_Global_Hardness_ev	3.8955
PM7_Global_Softness_ev	0.2567064561673726
PM7_Chemical_Potential_ev	-5.3555
PM7_Electronigativity_ev	5.3555
PM7_Back_Donation_Energy_ev	-0.973875
PM7_Electrophilicity_ev	3.6813477409831856
OPENEYE_Name	(6~{R},7~{R})-3-(acetoxymethyl)-7-azaniumyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
SMILES	C1(=C(CSC2N1C(=O)C2[NH3+])COC(=O)C)C(=O)[O-]
Canonical_SMILES	CC(=O)OCC1=C(C(=O)O)N2[C@H](SC1)[C@@H](C2=O)[NH3+]
InChI	1/C10H12N2O5S/c1-4(13)17-2-5-3-18-9-6(11)8(14)12(9)7(5)10(15)16/h6,9H,2-3,11H2,1H3,(H,15,16)/f/h11H
InChI_3D	1S/C10H12N2O5S/c1-4(13)17-2-5-3-18-9-6(11)8(14)12(9)7(5)10(15)16/h6,9H,2-3,11H2,1H3,(H,15,16)/p+1/t6-,9-/m1/s1
AuxInfo	1/1/N:9,10,6,5,2,7,1,3,8,4,12,11,15,13,14,16,17,18/E:(15,16)/F:m/E:m/rA:30cCCCCCCCCCCNN+OOOO-OSHHHHHHHHHHHH/rB:d1;;s1;;s2;s3;s7;s5;s2;s1s3s8;s7;d3;d4;d5;s4;s5s10;s6s8;s6;s6;s7;s8;s9;s9;s9;s10;s10;s12;s12;s12;/rC:-.8716,-.4998,0;;-2.7429,.0003,0;-.8731,-1.4998,0;1.729,-2.0026,0;.0001,1.0055,0;-2.7429,1.0058,0;-1.7374,1.0058,0;2.5943,-2.504,0;.8653,-.5013,0;-1.7375,.0003,0;-3.7429,1.0058,0;-3.45,-.7068,0;-1.7399,-1.9985,0;.8622,-2.5013,0;-.0079,-2.0011,0;1.7305,-1.0026,0;-.8713,1.5112,0;.1718,1.4751,0;.4924,.9183,0;-2.7429,1.5058,0;-1.8679,1.4885,0;2.3436,-2.9366,0;2.8449,-2.0713,0;3.0269,-2.7546,0;.6146,-.9339,0;1.1159,-.0687,0;-3.7429,1.5058,0;-3.7429,.5058,0;-4.2429,1.0058,0;
Duplicates	ChEBI2255_p7_t0;ChEBI58501_t0;ChEBI93903_s0_p7_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/ChEBI2255_p7_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/ChEBI2255_p7_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/ChEBI2255_p7_t0.sdf