CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI3508_t1 (1331)

Formula C₂₂H₂₁N₆O₇S₂

MW 545.56

InChIKey CQDFMCGHPPOLLS-PTFVGRNVNA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 60

Number_Heavy_Atoms 37

Number_Rings 4

Number_Bonds 63

Rotat_Bonds 11

Unbranched_Chain 2

Chiral_Centers 3

ONatoms 13

HB_Donor 3

HB_Acceptor 7

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 8

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 13

Lipinski_Violations 2

XLogP3 0

XLogP 1.79

logP 0.7681

PSA 242.26

MR 139.698

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -108.19188

PM7_Total_Energy_ev -6520.10228

PM7_Electronic_Energy_ev -62286.78921

PM7_Dipole_Debye 10.25832

PM7_Point_Group C1

PM7_HOMO_Energy_ev -5.842

PM7_LUMO_Energy_ev 0.527

PM7_COSMO_Area_square_ang 449.56

PM7_COSMO_Volue_cubic_ang 592.39

PM7_Electron_Affinity_ev -0.527

PM7_Ionization_Energy_ev 5.842

PM7_Energy_Gap_ev 6.369

PM7_Global_Hardness_ev 3.1845

PM7_Global_Softness_ev 0.31402103940964043

PM7_Chemical_Potential_ev -2.6575

PM7_Electronigativity_ev 2.6575

PM7_Back_Donation_Energy_ev -0.796125

PM7_Electrophilicity_ev 1.1088563746271

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

SMILES c1cc[n+](cc1)CC2C(N3C(=O)C(=NC(=O)C(=NOC(C(=O)[O-])(C)C)c4csc(n4)N)C3SC2)C(=O)[O-]

Canonical_SMILES OC(=O)[C@@H]1[C@@H](CS[C@H]2N1C(=O)/C/2=NC(=O)/C(=NOC(C(=O)O)(C)C)/c1csc(n1)N)C[n+]1ccccc1

InChI 1/C22H22N6O7S2/c1-22(2,20(33)34)35-26-13(12-10-37-21(23)24-12)16(29)25-14-17(30)28-15(19(31)32)11(9-36-18(14)28)8-27-6-4-3-5-7-27/h3-7,10-11,15,18H,8-9H2,1-2H3,(H3-,23,24,31,32,33,34)/p-1/fC22H21N6O7S2/h23H2/q-1

InChI_3D 1S/C22H22N6O7S2/c1-22(2,20(33)34)35-26-13(12-10-37-21(23)24-12)16(29)25-14-17(30)28-15(19(31)32)11(9-36-18(14)28)8-27-6-4-3-5-7-27/h3-7,10-11,15,18H,8-9H2,1-2H3,(H3-,23,24,31,32,33,34)/p+1/b25-14+,26-13-/t11-,15+,18-/m1/s1

AuxInfo 1/2/N:19,20,1,2,3,4,5,21,16,6,10,7,12,17,9,14,11,18,13,15,8,22,27,23,28,24,25,26,32,30,29,31,33,34,35,37,36/E:(1,2)(4,5)(6,7)(31,32)(33,34)/F:m/E:m/CRV:27+1,34-1/rA:58cCCCCCCCCCCCCCCCCCCCCCCNNN+NNNOOO-OOO-OSSHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;;;s9;;s7;s9;s12;;s10;s11;s17;;;s10;s15s19s20;s7d8;w12;d4s5s21;s9s11s18;s8;s14w17;d13;d11;s13;d14;d15;s15;s22s24;s6s8;s16s18;s1;s2;s3;s4;s5;s6;s9;s10;s16;s16;s18;s19;s19;s19;s20;s20;s20;s21;s21;s27;s27;/rC:4.6889,.8217,0;4.3487,-.1186,0;4.0492,1.5903,0;3.3585,-.2921,0;3.0591,1.4168,0;-6.867,2.5307,0;-6.089,1.9024,0;-7.4494,1.0194,0;-.8716,-.4998,0;;-2.7429,.0003,0;-5.123,2.1612,0;-1.5152,-1.2651,0;-4.4159,1.4541,0;-5.0537,5.7661,0;.0001,1.0055,0;-2.7429,1.0058,0;-1.7374,1.0058,0;-4.3466,4.5413,0;-6.2784,5.059,0;1.7237,.3021,0;-5.3125,4.8002,0;-6.4491,.968,0;-4.8642,3.1271,0;2.7087,.4747,0;-1.7375,.0003,0;-8.0787,.2423,0;-3.45,1.7129,0;-2.4998,-1.0904,0;-3.45,-.7068,0;-1.1742,-2.2052,0;-4.6748,.4882,0;-4.0878,6.0249,0;-5.7608,6.4732,0;-5.5713,3.8342,0;-7.7084,1.9899,0;-.8713,1.5112,0;5.1814,.908,0;4.6702,-.5015,0;4.2214,2.0597,0;3.1884,-.7623,0;2.7392,1.8011,0;-6.8399,3.03,0;-.551,-.8835,0;.1701,-.4702,0;.1718,1.4751,0;.4924,.9183,0;-1.8679,1.4885,0;-4.2172,5.0243,0;-4.476,4.0584,0;-3.8636,4.4119,0;-6.4078,4.576,0;-6.149,5.5419,0;-6.7614,5.1884,0;1.6374,.7946,0;1.81,-.1904,0;-8.5726,.3205,0;-7.8995,-.2245,0;

Duplicates ChEBI3508_t1;ChEBI3509_m1_t1;ChEBI53675_m1_t1;ChEBI53676_t1;ChEBI94676_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/ChEBI3508_t1.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/ChEBI3508_t1.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/ChEBI3508_t1.sdf

Formula	C₂₂H₂₁N₆O₇S₂
MW	545.56
InChIKey	CQDFMCGHPPOLLS-PTFVGRNVNA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	60
Number_Heavy_Atoms	37
Number_Rings	4
Number_Bonds	63
Rotat_Bonds	11
Unbranched_Chain	2
Chiral_Centers	3
ONatoms	13
HB_Donor	3
HB_Acceptor	7
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	8
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	13
Lipinski_Violations	2
XLogP3	0
XLogP	1.79
logP	0.7681
PSA	242.26
MR	139.698
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-108.19188
PM7_Total_Energy_ev	-6520.10228
PM7_Electronic_Energy_ev	-62286.78921
PM7_Dipole_Debye	10.25832
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-5.842
PM7_LUMO_Energy_ev	0.527
PM7_COSMO_Area_square_ang	449.56
PM7_COSMO_Volue_cubic_ang	592.39
PM7_Electron_Affinity_ev	-0.527
PM7_Ionization_Energy_ev	5.842
PM7_Energy_Gap_ev	6.369
PM7_Global_Hardness_ev	3.1845
PM7_Global_Softness_ev	0.31402103940964043
PM7_Chemical_Potential_ev	-2.6575
PM7_Electronigativity_ev	2.6575
PM7_Back_Donation_Energy_ev	-0.796125
PM7_Electrophilicity_ev	1.1088563746271
OPENEYE_Name	(2~{S},3~{S},6~{R},7~{E})-7-[(2~{Z})-2-(2-aminothiazol-4-yl)-2-(1-carboxylato-1-methyl-ethoxy)imino-acetyl]imino-8-oxo-3-(pyridin-1-ium-1-ylmethyl)-5-thia-1-azabicyclo[4.2.0]octane-2-carboxylate
SMILES	c1cc[n+](cc1)CC2C(N3C(=O)C(=NC(=O)C(=NOC(C(=O)[O-])(C)C)c4csc(n4)N)C3SC2)C(=O)[O-]
Canonical_SMILES	OC(=O)[C@@H]1[C@@H](CS[C@H]2N1C(=O)/C/2=NC(=O)/C(=NOC(C(=O)O)(C)C)/c1csc(n1)N)C[n+]1ccccc1
InChI	1/C22H22N6O7S2/c1-22(2,20(33)34)35-26-13(12-10-37-21(23)24-12)16(29)25-14-17(30)28-15(19(31)32)11(9-36-18(14)28)8-27-6-4-3-5-7-27/h3-7,10-11,15,18H,8-9H2,1-2H3,(H3-,23,24,31,32,33,34)/p-1/fC22H21N6O7S2/h23H2/q-1
InChI_3D	1S/C22H22N6O7S2/c1-22(2,20(33)34)35-26-13(12-10-37-21(23)24-12)16(29)25-14-17(30)28-15(19(31)32)11(9-36-18(14)28)8-27-6-4-3-5-7-27/h3-7,10-11,15,18H,8-9H2,1-2H3,(H3-,23,24,31,32,33,34)/p+1/b25-14+,26-13-/t11-,15+,18-/m1/s1
AuxInfo	1/2/N:19,20,1,2,3,4,5,21,16,6,10,7,12,17,9,14,11,18,13,15,8,22,27,23,28,24,25,26,32,30,29,31,33,34,35,37,36/E:(1,2)(4,5)(6,7)(31,32)(33,34)/F:m/E:m/CRV:27+1,34-1/rA:58cCCCCCCCCCCCCCCCCCCCCCCNNN+NNNOOO-OOO-OSSHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;;;s9;;s7;s9;s12;;s10;s11;s17;;;s10;s15s19s20;s7d8;w12;d4s5s21;s9s11s18;s8;s14w17;d13;d11;s13;d14;d15;s15;s22s24;s6s8;s16s18;s1;s2;s3;s4;s5;s6;s9;s10;s16;s16;s18;s19;s19;s19;s20;s20;s20;s21;s21;s27;s27;/rC:4.6889,.8217,0;4.3487,-.1186,0;4.0492,1.5903,0;3.3585,-.2921,0;3.0591,1.4168,0;-6.867,2.5307,0;-6.089,1.9024,0;-7.4494,1.0194,0;-.8716,-.4998,0;;-2.7429,.0003,0;-5.123,2.1612,0;-1.5152,-1.2651,0;-4.4159,1.4541,0;-5.0537,5.7661,0;.0001,1.0055,0;-2.7429,1.0058,0;-1.7374,1.0058,0;-4.3466,4.5413,0;-6.2784,5.059,0;1.7237,.3021,0;-5.3125,4.8002,0;-6.4491,.968,0;-4.8642,3.1271,0;2.7087,.4747,0;-1.7375,.0003,0;-8.0787,.2423,0;-3.45,1.7129,0;-2.4998,-1.0904,0;-3.45,-.7068,0;-1.1742,-2.2052,0;-4.6748,.4882,0;-4.0878,6.0249,0;-5.7608,6.4732,0;-5.5713,3.8342,0;-7.7084,1.9899,0;-.8713,1.5112,0;5.1814,.908,0;4.6702,-.5015,0;4.2214,2.0597,0;3.1884,-.7623,0;2.7392,1.8011,0;-6.8399,3.03,0;-.551,-.8835,0;.1701,-.4702,0;.1718,1.4751,0;.4924,.9183,0;-1.8679,1.4885,0;-4.2172,5.0243,0;-4.476,4.0584,0;-3.8636,4.4119,0;-6.4078,4.576,0;-6.149,5.5419,0;-6.7614,5.1884,0;1.6374,.7946,0;1.81,-.1904,0;-8.5726,.3205,0;-7.8995,-.2245,0;
Duplicates	ChEBI3508_t1;ChEBI3509_m1_t1;ChEBI53675_m1_t1;ChEBI53676_t1;ChEBI94676_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/ChEBI3508_t1.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/ChEBI3508_t1.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/ChEBI3508_t1.sdf