CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI3485_t1 (1301)

Formula C₁₄H₁₂N₅O₅S₂

MW 394.4

InChIKey IMXLMLYFIHCDAI-WQOULNGONA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 39

Number_Heavy_Atoms 26

Number_Rings 3

Number_Bonds 41

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 3

ONatoms 10

HB_Donor 2

HB_Acceptor 6

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 10

Lipinski_Violations 0

XLogP3 0

XLogP -0.29

logP 1.3341

PSA 208.92

MR 99.8492

ABS 0.11

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -53.00022

PM7_Total_Energy_ev -4639.58027

PM7_Electronic_Energy_ev -36006.54614

PM7_Dipole_Debye 7.85471

PM7_Point_Group C1

PM7_HOMO_Energy_ev -5.652

PM7_LUMO_Energy_ev 1.055

PM7_COSMO_Area_square_ang 324.72

PM7_COSMO_Volue_cubic_ang 417.66

PM7_Electron_Affinity_ev -1.055

PM7_Ionization_Energy_ev 5.652

PM7_Energy_Gap_ev 6.707

PM7_Global_Hardness_ev 3.3535

PM7_Global_Softness_ev 0.2981959147159684

PM7_Chemical_Potential_ev -2.2985

PM7_Electronigativity_ev 2.2985

PM7_Back_Donation_Energy_ev -0.838375

PM7_Electrophilicity_ev 0.7876997539883703

OPENEYE_Name (2~{S},3~{E},6~{R},7~{Z})-7-[(2~{S})-2-(2-aminothiazol-4-yl)-2-nitroso-acetyl]imino-3-ethylidene-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-2-carboxylate

SMILES c1c(nc(s1)N)C(C(=O)N=C2C(=O)N3C2SCC(=CC)C3C(=O)[O-])N=O

Canonical_SMILES O=N[C@@H](c1csc(n1)N)C(=O)/N=C1/C(=O)N2[C@@H]1SC/C(=C/C)/[C@H]2C(=O)O

InChI 1/C14H13N5O5S2/c1-2-5-3-25-12-8(11(21)19(12)9(5)13(22)23)17-10(20)7(18-24)6-4-26-14(15)16-6/h2,4,7,9,12H,3H2,1H3,(H2,15,16)(H,22,23)/p-1/fC14H12N5O5S2/h15H2/q-1

InChI_3D 1S/C14H13N5O5S2/c1-2-5-3-25-12-8(11(21)19(12)9(5)13(22)23)17-10(20)7(18-24)6-4-26-14(15)16-6/h2,4,7,9,12H,3H2,1H3,(H2,15,16)(H,22,23)/b5-2-,17-8-/t7-,9-,12+/m0/s1

AuxInfo 1/1/N:7,8,12,1,4,2,9,13,5,11,6,14,10,3,18,15,19,16,17,22,20,21,23,24,26,25/E:(22,23)/F:m/E:m/rA:38cCCCCCCCCCCCCCCNNNNNOOOO-OSSHHHHHHHHHHHH/rB:d1;;;s4;;;w4s7;s2;s5;s9;s4;s6;s13;s2d3;s9;s5s6s14;s3;s11w13;d6;d10;d11;s10;d16;s1s3;s12s14;s1;s5;s7;s7;s7;s8;s9;s12;s12;s14;s18;s18;/rC:-6.8181,2.7132,0;-5.8301,2.8683,0;-6.5668,4.3132,0;;-.8716,-.4998,0;-2.7429,.0003,0;2.381,-.3786,0;1.5142,-.8773,0;-5.123,2.1612,0;-1.5152,-1.2651,0;-4.4159,1.4541,0;.0001,1.0055,0;-2.7429,1.0058,0;-1.7374,1.0058,0;-5.6748,3.8576,0;-4.4159,2.8683,0;-1.7375,.0003,0;-6.7233,5.3009,0;-3.45,1.7129,0;-3.45,-.7068,0;-2.4998,-1.0904,0;-4.6748,.4882,0;-1.1742,-2.2052,0;-4.6748,3.8342,0;-7.2764,3.6022,0;-.8713,1.5112,0;-7.0443,2.2673,0;-.551,-.8835,0;2.6303,-.812,0;2.1317,.0548,0;2.8144,-.1293,0;1.5134,-1.3773,0;-5.4766,1.8076,0;.1718,1.4751,0;.4924,.9183,0;-1.8679,1.4885,0;-7.1901,5.48,0;-6.3347,5.6155,0;

Duplicates ChEBI3485_t1;ChEBI94470_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/ChEBI3485_t1.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/ChEBI3485_t1.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/ChEBI3485_t1.sdf

Formula	C₁₄H₁₂N₅O₅S₂
MW	394.4
InChIKey	IMXLMLYFIHCDAI-WQOULNGONA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	39
Number_Heavy_Atoms	26
Number_Rings	3
Number_Bonds	41
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	3
ONatoms	10
HB_Donor	2
HB_Acceptor	6
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	10
Lipinski_Violations	0
XLogP3	0
XLogP	-0.29
logP	1.3341
PSA	208.92
MR	99.8492
ABS	0.11
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-53.00022
PM7_Total_Energy_ev	-4639.58027
PM7_Electronic_Energy_ev	-36006.54614
PM7_Dipole_Debye	7.85471
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-5.652
PM7_LUMO_Energy_ev	1.055
PM7_COSMO_Area_square_ang	324.72
PM7_COSMO_Volue_cubic_ang	417.66
PM7_Electron_Affinity_ev	-1.055
PM7_Ionization_Energy_ev	5.652
PM7_Energy_Gap_ev	6.707
PM7_Global_Hardness_ev	3.3535
PM7_Global_Softness_ev	0.2981959147159684
PM7_Chemical_Potential_ev	-2.2985
PM7_Electronigativity_ev	2.2985
PM7_Back_Donation_Energy_ev	-0.838375
PM7_Electrophilicity_ev	0.7876997539883703
OPENEYE_Name	(2~{S},3~{E},6~{R},7~{Z})-7-[(2~{S})-2-(2-aminothiazol-4-yl)-2-nitroso-acetyl]imino-3-ethylidene-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-2-carboxylate
SMILES	c1c(nc(s1)N)C(C(=O)N=C2C(=O)N3C2SCC(=CC)C3C(=O)[O-])N=O
Canonical_SMILES	O=N[C@@H](c1csc(n1)N)C(=O)/N=C1/C(=O)N2[C@@H]1SC/C(=C/C)/[C@H]2C(=O)O
InChI	1/C14H13N5O5S2/c1-2-5-3-25-12-8(11(21)19(12)9(5)13(22)23)17-10(20)7(18-24)6-4-26-14(15)16-6/h2,4,7,9,12H,3H2,1H3,(H2,15,16)(H,22,23)/p-1/fC14H12N5O5S2/h15H2/q-1
InChI_3D	1S/C14H13N5O5S2/c1-2-5-3-25-12-8(11(21)19(12)9(5)13(22)23)17-10(20)7(18-24)6-4-26-14(15)16-6/h2,4,7,9,12H,3H2,1H3,(H2,15,16)(H,22,23)/b5-2-,17-8-/t7-,9-,12+/m0/s1
AuxInfo	1/1/N:7,8,12,1,4,2,9,13,5,11,6,14,10,3,18,15,19,16,17,22,20,21,23,24,26,25/E:(22,23)/F:m/E:m/rA:38cCCCCCCCCCCCCCCNNNNNOOOO-OSSHHHHHHHHHHHH/rB:d1;;;s4;;;w4s7;s2;s5;s9;s4;s6;s13;s2d3;s9;s5s6s14;s3;s11w13;d6;d10;d11;s10;d16;s1s3;s12s14;s1;s5;s7;s7;s7;s8;s9;s12;s12;s14;s18;s18;/rC:-6.8181,2.7132,0;-5.8301,2.8683,0;-6.5668,4.3132,0;;-.8716,-.4998,0;-2.7429,.0003,0;2.381,-.3786,0;1.5142,-.8773,0;-5.123,2.1612,0;-1.5152,-1.2651,0;-4.4159,1.4541,0;.0001,1.0055,0;-2.7429,1.0058,0;-1.7374,1.0058,0;-5.6748,3.8576,0;-4.4159,2.8683,0;-1.7375,.0003,0;-6.7233,5.3009,0;-3.45,1.7129,0;-3.45,-.7068,0;-2.4998,-1.0904,0;-4.6748,.4882,0;-1.1742,-2.2052,0;-4.6748,3.8342,0;-7.2764,3.6022,0;-.8713,1.5112,0;-7.0443,2.2673,0;-.551,-.8835,0;2.6303,-.812,0;2.1317,.0548,0;2.8144,-.1293,0;1.5134,-1.3773,0;-5.4766,1.8076,0;.1718,1.4751,0;.4924,.9183,0;-1.8679,1.4885,0;-7.1901,5.48,0;-6.3347,5.6155,0;
Duplicates	ChEBI3485_t1;ChEBI94470_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/ChEBI3485_t1.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/ChEBI3485_t1.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/ChEBI3485_t1.sdf