CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI3484_t1 (1299)

Formula C₂₁H₂₆N₈O₆S₂

MW 550.61

InChIKey YVMZSHGCCWESMK-ZLCQGMFFNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 64

Number_Heavy_Atoms 37

Number_Rings 5

Number_Bonds 68

Rotat_Bonds 9

Unbranched_Chain 3

Chiral_Centers 3

ONatoms 14

HB_Donor 3

HB_Acceptor 7

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 8

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 14

Lipinski_Violations 2

XLogP3 0

XLogP -0.23

logP 0.0871

PSA 257.06

MR 142.894

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -9.82586

PM7_Total_Energy_ev -6539.06127

PM7_Electronic_Energy_ev -61579.61165

PM7_Dipole_Debye 17.40417

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.17

PM7_LUMO_Energy_ev -1.155

PM7_COSMO_Area_square_ang 479.24

PM7_COSMO_Volue_cubic_ang 599.26

PM7_Electron_Affinity_ev 1.155

PM7_Ionization_Energy_ev 8.17

PM7_Energy_Gap_ev 7.015

PM7_Global_Hardness_ev 3.5075

PM7_Global_Softness_ev 0.2851033499643621

PM7_Chemical_Potential_ev -4.6625

PM7_Electronigativity_ev 4.6625

PM7_Back_Donation_Energy_ev -0.876875

PM7_Electrophilicity_ev 3.0989174982181042

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

SMILES c1(nc(sn1)N)C(=NOC)C(=O)N=C2C(=O)N3C2SCC(C3C(=O)[O-])C[N+]45CCC(CC4)(CC5)C(=O)N

Canonical_SMILES CO/N=C(/c1nsc(n1)N)C(=O)/N=C1/C(=O)N2[C@@H]1SC[C@H]([C@H]2C(=O)O)C[N@+]12CC[C@](CC1)(CC2)C(=O)N

InChI 1/C21H26N8O6S2/c1-35-26-11(14-25-20(23)37-27-14)15(30)24-12-16(31)28-13(18(32)33)10(9-36-17(12)28)8-29-5-2-21(3-6-29,4-7-29)19(22)34/h10,13,17H,2-9H2,1H3,(H4-,22,23,25,27,32,33,34)/f/h22-23H2

InChI_3D 1S/C21H26N8O6S2/c1-35-26-11(14-25-20(23)37-27-14)15(30)24-12-16(31)28-13(18(32)33)10(9-36-17(12)28)8-29-5-2-21(3-6-29,4-7-29)19(22)34/h10,13,17H,2-9H2,1H3,(H4-,22,23,25,27,32,33,34)/p+1/b24-12-,26-11-/t10-,13+,17-,21-,29+/m1/s1

AuxInfo 1/2/N:20,11,12,13,14,15,16,21,10,4,6,17,3,1,8,5,18,7,9,2,19,27,26,28,22,24,23,25,29,33,31,30,32,34,35,37,36/E:(2,3,4)(5,6,7)(32,33)/F:m/E:m/CRV:29+1,33-1/rA:63cCCCCCCCCCCCCCCCCCCCCCNNNNNNNN+OOO-OOOSSHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;s1;s3;s6;;s4;;;;s11;s12;s13;s5;s17;s9s11s12s13;;s4;s1d2;d1;w6;s3s5s18;s2;s9;s8w17;s14s15s16s21;d7;d5;s7;d8;d9;s20s24;s2s23;s10s18;s3;s4;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s18;s20;s20;s20;s21;s21;s26;s26;s27;s27;/rC:-3.4454,5.0763,0;-3.5308,6.6917,0;-.8716,-.4998,0;;-2.7429,.0003,0;-3.8983,3.3859,0;-1.5152,-1.2651,0;-3.1912,2.6788,0;6.458,1.1317,0;.0001,1.0055,0;4.694,1.5862,0;4.998,-.3536,0;4.5799,2.0321,0;3.307,1.3717,0;3.6159,-.5958,0;3.1978,1.7899,0;-2.7429,1.0058,0;-1.7374,1.0058,0;5.473,.9591,0;-6.089,1.9024,0;1.7237,.3021,0;-4.0766,5.8539,0;-2.5099,5.4341,0;-4.8642,3.1271,0;-1.7375,.0003,0;-3.8907,7.6247,0;7.1,.365,0;-3.45,1.7129,0;2.7087,.4747,0;-2.4998,-1.0904,0;-3.45,-.7068,0;-1.1742,-2.2052,0;-2.2253,2.9377,0;6.801,2.0711,0;-5.123,2.1612,0;-2.5633,6.4373,0;-.8713,1.5112,0;-.551,-.8835,0;.1701,-.4702,0;.1718,1.4751,0;.4924,.9183,0;4.4993,2.0467,0;5.0931,1.8874,0;5.4904,-.44,0;4.9979,-.8536,0;4.4098,2.5023,0;5.0136,2.2808,0;2.8357,1.5389,0;3.3538,1.8695,0;3.7874,-1.0655,0;3.1836,-.847,0;2.7059,1.8792,0;3.1994,2.2899,0;-1.8679,1.4885,0;-5.9596,1.4194,0;-6.2184,2.3853,0;-6.5719,1.773,0;1.6374,.7946,0;1.81,-.1904,0;-4.3846,7.7021,0;-3.5766,8.0138,0;6.9285,-.1046,0;7.5925,.4513,0;

Duplicates ChEBI3484_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/ChEBI3484_t1.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/ChEBI3484_t1.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/ChEBI3484_t1.sdf

Formula	C₂₁H₂₆N₈O₆S₂
MW	550.61
InChIKey	YVMZSHGCCWESMK-ZLCQGMFFNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	64
Number_Heavy_Atoms	37
Number_Rings	5
Number_Bonds	68
Rotat_Bonds	9
Unbranched_Chain	3
Chiral_Centers	3
ONatoms	14
HB_Donor	3
HB_Acceptor	7
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	8
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	14
Lipinski_Violations	2
XLogP3	0
XLogP	-0.23
logP	0.0871
PSA	257.06
MR	142.894
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-9.82586
PM7_Total_Energy_ev	-6539.06127
PM7_Electronic_Energy_ev	-61579.61165
PM7_Dipole_Debye	17.40417
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.17
PM7_LUMO_Energy_ev	-1.155
PM7_COSMO_Area_square_ang	479.24
PM7_COSMO_Volue_cubic_ang	599.26
PM7_Electron_Affinity_ev	1.155
PM7_Ionization_Energy_ev	8.17
PM7_Energy_Gap_ev	7.015
PM7_Global_Hardness_ev	3.5075
PM7_Global_Softness_ev	0.2851033499643621
PM7_Chemical_Potential_ev	-4.6625
PM7_Electronigativity_ev	4.6625
PM7_Back_Donation_Energy_ev	-0.876875
PM7_Electrophilicity_ev	3.0989174982181042
OPENEYE_Name	(2~{S},3~{S},6~{R},7~{Z})-7-[(2~{Z})-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-methoxyimino-acetyl]imino-3-[(4-carbamoylquinuclidin-1-ium-1-yl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-2-carboxylate
SMILES	c1(nc(sn1)N)C(=NOC)C(=O)N=C2C(=O)N3C2SCC(C3C(=O)[O-])C[N+]45CCC(CC4)(CC5)C(=O)N
Canonical_SMILES	CO/N=C(/c1nsc(n1)N)C(=O)/N=C1/C(=O)N2[C@@H]1SC[C@H]([C@H]2C(=O)O)C[N@+]12CC[C@](CC1)(CC2)C(=O)N
InChI	1/C21H26N8O6S2/c1-35-26-11(14-25-20(23)37-27-14)15(30)24-12-16(31)28-13(18(32)33)10(9-36-17(12)28)8-29-5-2-21(3-6-29,4-7-29)19(22)34/h10,13,17H,2-9H2,1H3,(H4-,22,23,25,27,32,33,34)/f/h22-23H2
InChI_3D	1S/C21H26N8O6S2/c1-35-26-11(14-25-20(23)37-27-14)15(30)24-12-16(31)28-13(18(32)33)10(9-36-17(12)28)8-29-5-2-21(3-6-29,4-7-29)19(22)34/h10,13,17H,2-9H2,1H3,(H4-,22,23,25,27,32,33,34)/p+1/b24-12-,26-11-/t10-,13+,17-,21-,29+/m1/s1
AuxInfo	1/2/N:20,11,12,13,14,15,16,21,10,4,6,17,3,1,8,5,18,7,9,2,19,27,26,28,22,24,23,25,29,33,31,30,32,34,35,37,36/E:(2,3,4)(5,6,7)(32,33)/F:m/E:m/CRV:29+1,33-1/rA:63cCCCCCCCCCCCCCCCCCCCCCNNNNNNNN+OOO-OOOSSHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;s1;s3;s6;;s4;;;;s11;s12;s13;s5;s17;s9s11s12s13;;s4;s1d2;d1;w6;s3s5s18;s2;s9;s8w17;s14s15s16s21;d7;d5;s7;d8;d9;s20s24;s2s23;s10s18;s3;s4;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s18;s20;s20;s20;s21;s21;s26;s26;s27;s27;/rC:-3.4454,5.0763,0;-3.5308,6.6917,0;-.8716,-.4998,0;;-2.7429,.0003,0;-3.8983,3.3859,0;-1.5152,-1.2651,0;-3.1912,2.6788,0;6.458,1.1317,0;.0001,1.0055,0;4.694,1.5862,0;4.998,-.3536,0;4.5799,2.0321,0;3.307,1.3717,0;3.6159,-.5958,0;3.1978,1.7899,0;-2.7429,1.0058,0;-1.7374,1.0058,0;5.473,.9591,0;-6.089,1.9024,0;1.7237,.3021,0;-4.0766,5.8539,0;-2.5099,5.4341,0;-4.8642,3.1271,0;-1.7375,.0003,0;-3.8907,7.6247,0;7.1,.365,0;-3.45,1.7129,0;2.7087,.4747,0;-2.4998,-1.0904,0;-3.45,-.7068,0;-1.1742,-2.2052,0;-2.2253,2.9377,0;6.801,2.0711,0;-5.123,2.1612,0;-2.5633,6.4373,0;-.8713,1.5112,0;-.551,-.8835,0;.1701,-.4702,0;.1718,1.4751,0;.4924,.9183,0;4.4993,2.0467,0;5.0931,1.8874,0;5.4904,-.44,0;4.9979,-.8536,0;4.4098,2.5023,0;5.0136,2.2808,0;2.8357,1.5389,0;3.3538,1.8695,0;3.7874,-1.0655,0;3.1836,-.847,0;2.7059,1.8792,0;3.1994,2.2899,0;-1.8679,1.4885,0;-5.9596,1.4194,0;-6.2184,2.3853,0;-6.5719,1.773,0;1.6374,.7946,0;1.81,-.1904,0;-4.3846,7.7021,0;-3.5766,8.0138,0;6.9285,-.1046,0;7.5925,.4513,0;
Duplicates	ChEBI3484_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/ChEBI3484_t1.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/ChEBI3484_t1.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/ChEBI3484_t1.sdf