CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI31375_m2_t1 (9350)

Formula C₁₇H₁₈N₅O₆S₂

MW 452.48

InChIKey NXHWJAKBCBSDHO-IHIZLXKFNA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 49

Number_Heavy_Atoms 30

Number_Rings 4

Number_Bonds 52

Rotat_Bonds 7

Unbranched_Chain 3

Chiral_Centers 4

ONatoms 11

HB_Donor 2

HB_Acceptor 5

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 11

Lipinski_Violations 1

XLogP3 0

XLogP 0.81

logP 0.726

PSA 210.31

MR 113.747

ABS 0.11

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -104.43985

PM7_Total_Energy_ev -5384.58362

PM7_Electronic_Energy_ev -45306.17061

PM7_Dipole_Debye 21.19402

PM7_Point_Group C1

PM7_HOMO_Energy_ev -5.308

PM7_LUMO_Energy_ev 0.837

PM7_COSMO_Area_square_ang 392.32

PM7_COSMO_Volue_cubic_ang 485.54

PM7_Electron_Affinity_ev -0.837

PM7_Ionization_Energy_ev 5.308

PM7_Energy_Gap_ev 6.145

PM7_Global_Hardness_ev 3.0725

PM7_Global_Softness_ev 0.32546786004882017

PM7_Chemical_Potential_ev -2.2355

PM7_Electronigativity_ev 2.2355

PM7_Back_Donation_Energy_ev -0.768125

PM7_Electrophilicity_ev 0.813256346623271

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

SMILES c1c(nc(s1)N)C(=NOC)C(=O)N=C2C(=O)N3C2SCC(C3C(=O)[O-])C4CCCO4

Canonical_SMILES CO/N=C(/c1csc(n1)N)C(=O)/N=C1/C(=O)N2[C@@H]1SC[C@H]([C@H]2C(=O)O)[C@@H]1CCCO1

InChI 1/C17H19N5O6S2/c1-27-21-10(8-6-30-17(18)19-8)13(23)20-11-14(24)22-12(16(25)26)7(5-29-15(11)22)9-3-2-4-28-9/h6-7,9,12,15H,2-5H2,1H3,(H2,18,19)(H,25,26)/p-1/fC17H18N5O6S2/h18H2/q-1

InChI_3D 1S/C17H19N5O6S2/c1-27-21-10(8-6-30-17(18)19-8)13(23)20-11-14(24)22-12(16(25)26)7(5-29-15(11)22)9-3-2-4-28-9/h6-7,9,12,15H,2-5H2,1H3,(H2,18,19)(H,25,26)/b20-11-,21-10-/t7-,9-,12-,15+/m0/s1

AuxInfo 1/1/N:17,11,12,13,10,1,5,2,14,7,15,4,9,6,16,8,3,21,18,22,19,20,26,24,23,25,28,27,30,29/E:(25,26)/F:m/E:m/rA:48cCCCCCCCCCCCCCCCCCNNNNNOOO-OOOSSHHHHHHHHHHHHHHHHHH/rB:d1;;;s4;;s2;s4;s7;s5;;s11;s11;s5s12;s6;s15;;s2d3;w7;s4s6s16;s3;s9w15;d8;d6;s8;d9;s13s14;s17s19;s1s3;s10s16;s1;s4;s5;s10;s10;s11;s11;s12;s12;s13;s13;s14;s16;s17;s17;s17;s21;s21;/rC:-4.2678,5.1299,0;-3.6395,4.3519,0;-2.7565,5.7123,0;-.8716,-.4998,0;;-2.7429,.0003,0;-3.8983,3.3859,0;-1.5152,-1.2651,0;-3.1912,2.6788,0;.0001,1.0055,0;3.297,-.0921,0;2.6533,.675,0;2.7649,-.9387,0;1.7237,.3021,0;-2.7429,1.0058,0;-1.7374,1.0058,0;-6.089,1.9024,0;-2.7051,4.712,0;-4.8642,3.1271,0;-1.7375,.0003,0;-1.3965,6.8136,0;-3.45,1.7129,0;-2.4998,-1.0904,0;-3.45,-.7068,0;-1.1742,-2.2052,0;-2.2253,2.9377,0;1.7934,-.7001,0;-5.123,2.1612,0;-3.727,5.9713,0;-.8713,1.5112,0;-4.767,5.1028,0;-.551,-.8835,0;.1701,-.4702,0;.1718,1.4751,0;.4924,.9183,0;3.6447,.2672,0;3.6905,-.4007,0;2.4192,1.1169,0;3.068,.9543,0;3.2142,-1.1582,0;2.5946,-1.4088,0;1.5867,.7829,0;-1.8679,1.4885,0;-5.9596,1.4194,0;-6.2184,2.3853,0;-6.5719,1.773,0;-1.4747,7.3074,0;-.9297,6.6344,0;

Duplicates ChEBI31375_m2_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031250-0000031499/ChEBI31375_m2_t1.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031250-0000031499/ChEBI31375_m2_t1.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031250-0000031499/ChEBI31375_m2_t1.sdf

Formula	C₁₇H₁₈N₅O₆S₂
MW	452.48
InChIKey	NXHWJAKBCBSDHO-IHIZLXKFNA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	49
Number_Heavy_Atoms	30
Number_Rings	4
Number_Bonds	52
Rotat_Bonds	7
Unbranched_Chain	3
Chiral_Centers	4
ONatoms	11
HB_Donor	2
HB_Acceptor	5
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	11
Lipinski_Violations	1
XLogP3	0
XLogP	0.81
logP	0.726
PSA	210.31
MR	113.747
ABS	0.11
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-104.43985
PM7_Total_Energy_ev	-5384.58362
PM7_Electronic_Energy_ev	-45306.17061
PM7_Dipole_Debye	21.19402
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-5.308
PM7_LUMO_Energy_ev	0.837
PM7_COSMO_Area_square_ang	392.32
PM7_COSMO_Volue_cubic_ang	485.54
PM7_Electron_Affinity_ev	-0.837
PM7_Ionization_Energy_ev	5.308
PM7_Energy_Gap_ev	6.145
PM7_Global_Hardness_ev	3.0725
PM7_Global_Softness_ev	0.32546786004882017
PM7_Chemical_Potential_ev	-2.2355
PM7_Electronigativity_ev	2.2355
PM7_Back_Donation_Energy_ev	-0.768125
PM7_Electrophilicity_ev	0.813256346623271
OPENEYE_Name	(2~{S},3~{R},6~{R},7~{Z})-7-[(2~{Z})-2-(2-aminothiazol-4-yl)-2-methoxyimino-acetyl]imino-8-oxo-3-[(2~{S})-tetrahydrofuran-2-yl]-5-thia-1-azabicyclo[4.2.0]octane-2-carboxylate
SMILES	c1c(nc(s1)N)C(=NOC)C(=O)N=C2C(=O)N3C2SCC(C3C(=O)[O-])C4CCCO4
Canonical_SMILES	CO/N=C(/c1csc(n1)N)C(=O)/N=C1/C(=O)N2[C@@H]1SC[C@H]([C@H]2C(=O)O)[C@@H]1CCCO1
InChI	1/C17H19N5O6S2/c1-27-21-10(8-6-30-17(18)19-8)13(23)20-11-14(24)22-12(16(25)26)7(5-29-15(11)22)9-3-2-4-28-9/h6-7,9,12,15H,2-5H2,1H3,(H2,18,19)(H,25,26)/p-1/fC17H18N5O6S2/h18H2/q-1
InChI_3D	1S/C17H19N5O6S2/c1-27-21-10(8-6-30-17(18)19-8)13(23)20-11-14(24)22-12(16(25)26)7(5-29-15(11)22)9-3-2-4-28-9/h6-7,9,12,15H,2-5H2,1H3,(H2,18,19)(H,25,26)/b20-11-,21-10-/t7-,9-,12-,15+/m0/s1
AuxInfo	1/1/N:17,11,12,13,10,1,5,2,14,7,15,4,9,6,16,8,3,21,18,22,19,20,26,24,23,25,28,27,30,29/E:(25,26)/F:m/E:m/rA:48cCCCCCCCCCCCCCCCCCNNNNNOOO-OOOSSHHHHHHHHHHHHHHHHHH/rB:d1;;;s4;;s2;s4;s7;s5;;s11;s11;s5s12;s6;s15;;s2d3;w7;s4s6s16;s3;s9w15;d8;d6;s8;d9;s13s14;s17s19;s1s3;s10s16;s1;s4;s5;s10;s10;s11;s11;s12;s12;s13;s13;s14;s16;s17;s17;s17;s21;s21;/rC:-4.2678,5.1299,0;-3.6395,4.3519,0;-2.7565,5.7123,0;-.8716,-.4998,0;;-2.7429,.0003,0;-3.8983,3.3859,0;-1.5152,-1.2651,0;-3.1912,2.6788,0;.0001,1.0055,0;3.297,-.0921,0;2.6533,.675,0;2.7649,-.9387,0;1.7237,.3021,0;-2.7429,1.0058,0;-1.7374,1.0058,0;-6.089,1.9024,0;-2.7051,4.712,0;-4.8642,3.1271,0;-1.7375,.0003,0;-1.3965,6.8136,0;-3.45,1.7129,0;-2.4998,-1.0904,0;-3.45,-.7068,0;-1.1742,-2.2052,0;-2.2253,2.9377,0;1.7934,-.7001,0;-5.123,2.1612,0;-3.727,5.9713,0;-.8713,1.5112,0;-4.767,5.1028,0;-.551,-.8835,0;.1701,-.4702,0;.1718,1.4751,0;.4924,.9183,0;3.6447,.2672,0;3.6905,-.4007,0;2.4192,1.1169,0;3.068,.9543,0;3.2142,-1.1582,0;2.5946,-1.4088,0;1.5867,.7829,0;-1.8679,1.4885,0;-5.9596,1.4194,0;-6.2184,2.3853,0;-6.5719,1.773,0;-1.4747,7.3074,0;-.9297,6.6344,0;
Duplicates	ChEBI31375_m2_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031250-0000031499/ChEBI31375_m2_t1.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031250-0000031499/ChEBI31375_m2_t1.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031250-0000031499/ChEBI31375_m2_t1.sdf