CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI2255_p0_t0 (509)

Formula C₁₀H₁₂N₂O₅S

MW 272.28

InChIKey HSHGZXNAXBPPDL-YAQRNVERNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 30

Number_Heavy_Atoms 18

Number_Rings 2

Number_Bonds 31

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 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP -4.25

logP -0.2312

PSA 135.23

MR 65.8482

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -149.94945

PM7_Total_Energy_ev -3414.97273

PM7_Electronic_Energy_ev -21342.2446

PM7_Dipole_Debye 4.14502

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.343

PM7_LUMO_Energy_ev -0.957

PM7_COSMO_Area_square_ang 267.46

PM7_COSMO_Volue_cubic_ang 291.23

PM7_Electron_Affinity_ev 0.957

PM7_Ionization_Energy_ev 9.343

PM7_Energy_Gap_ev 8.386

PM7_Global_Hardness_ev 4.193

PM7_Global_Softness_ev 0.23849272597185786

PM7_Chemical_Potential_ev -5.15

PM7_Electronigativity_ev 5.15

PM7_Back_Donation_Energy_ev -1.04825

PM7_Electrophilicity_ev 3.1627116622943

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

SMILES C1(=C(CSC2N1C(=O)C2N)COC(=O)C)C(=O)O

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

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/h15H

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)/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:9,10,6,5,2,7,1,3,8,4,12,11,15,13,16,14,17,18/rA:30cCCCCCCCCCCNNOOOOOSHHHHHHHHHHHH/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;s16;/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;-.0079,-2.0011,0;.8622,-2.5013,0;-1.7399,-1.9985,0;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;-3.9929,1.4388,0;-3.9929,.5728,0;-1.7407,-2.4985,0;

Duplicates ChEBI2255_p0_t0;ChEBI93903_s0_p0_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/ChEBI2255_p0_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/ChEBI2255_p0_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/ChEBI2255_p0_t0.sdf

Formula	C₁₀H₁₂N₂O₅S
MW	272.28
InChIKey	HSHGZXNAXBPPDL-YAQRNVERNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	30
Number_Heavy_Atoms	18
Number_Rings	2
Number_Bonds	31
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	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	-4.25
logP	-0.2312
PSA	135.23
MR	65.8482
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-149.94945
PM7_Total_Energy_ev	-3414.97273
PM7_Electronic_Energy_ev	-21342.2446
PM7_Dipole_Debye	4.14502
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.343
PM7_LUMO_Energy_ev	-0.957
PM7_COSMO_Area_square_ang	267.46
PM7_COSMO_Volue_cubic_ang	291.23
PM7_Electron_Affinity_ev	0.957
PM7_Ionization_Energy_ev	9.343
PM7_Energy_Gap_ev	8.386
PM7_Global_Hardness_ev	4.193
PM7_Global_Softness_ev	0.23849272597185786
PM7_Chemical_Potential_ev	-5.15
PM7_Electronigativity_ev	5.15
PM7_Back_Donation_Energy_ev	-1.04825
PM7_Electrophilicity_ev	3.1627116622943
OPENEYE_Name	(6~{R},7~{R})-3-(acetoxymethyl)-7-amino-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
SMILES	C1(=C(CSC2N1C(=O)C2N)COC(=O)C)C(=O)O
Canonical_SMILES	CC(=O)OCC1=C(C(=O)O)N2[C@H](SC1)[C@@H](C2=O)N
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/h15H
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)/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:9,10,6,5,2,7,1,3,8,4,12,11,15,13,16,14,17,18/rA:30cCCCCCCCCCCNNOOOOOSHHHHHHHHHHHH/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;s16;/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;-.0079,-2.0011,0;.8622,-2.5013,0;-1.7399,-1.9985,0;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;-3.9929,1.4388,0;-3.9929,.5728,0;-1.7407,-2.4985,0;
Duplicates	ChEBI2255_p0_t0;ChEBI93903_s0_p0_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/ChEBI2255_p0_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/ChEBI2255_p0_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/ChEBI2255_p0_t0.sdf