CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI31381_t1 (9358)

Formula C₂₂H₂₇N₉O₇S₂

MW 593.63

InChIKey MHKWBIWBTZPIKV-TWSYTRIPNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 67

Number_Heavy_Atoms 40

Number_Rings 4

Number_Bonds 70

Rotat_Bonds 12

Unbranched_Chain 3

Chiral_Centers 3

ONatoms 16

HB_Donor 1

HB_Acceptor 8

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 9

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 16

Lipinski_Violations 2

XLogP3 0

XLogP 1.39

logP 0.5475

PSA 259.98

MR 146.859

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -51.30543

PM7_Total_Energy_ev -7157.1267

PM7_Electronic_Energy_ev -70754.95382

PM7_Dipole_Debye 6.51411

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.528

PM7_LUMO_Energy_ev -1.2

PM7_COSMO_Area_square_ang 518.78

PM7_COSMO_Volue_cubic_ang 662.37

PM7_Electron_Affinity_ev 1.2

PM7_Ionization_Energy_ev 8.528

PM7_Energy_Gap_ev 7.328

PM7_Global_Hardness_ev 3.664

PM7_Global_Softness_ev 0.27292576419213976

PM7_Chemical_Potential_ev -4.864

PM7_Electronigativity_ev 4.864

PM7_Back_Donation_Energy_ev -0.916

PM7_Electrophilicity_ev 3.2285065502183405

OPENEYE_Name 2,2-dimethylpropanoyloxymethyl (2~{S},3~{S},6~{R},7~{Z})-7-[(2~{Z})-2-(2-aminothiazol-4-yl)-2-methoxyimino-acetyl]imino-3-[(5-methyltetrazol-2-yl)methyl]-8-oxo-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)OCOC(=O)C(C)(C)C)Cn4nc(nn4)C

Canonical_SMILES CO/N=C(/c1csc(n1)N)C(=O)/N=C1/C(=O)N2[C@@H]1SC[C@H]([C@H]2C(=O)OCOC(=O)C(C)(C)C)Cn1nnc(n1)C

InChI 1/C22H27N9O7S2/c1-10-26-29-30(27-10)6-11-7-39-18-14(25-16(32)13(28-36-5)12-8-40-21(23)24-12)17(33)31(18)15(11)19(34)37-9-38-20(35)22(2,3)4/h8,11,15,18H,6-7,9H2,1-5H3,(H2,23,24)/f/h23H2

InChI_3D 1S/C22H27N9O7S2/c1-10-26-29-30(27-10)6-11-7-39-18-14(25-16(32)13(28-36-5)12-8-40-21(23)24-12)17(33)31(18)15(11)19(34)37-9-38-20(35)22(2,3)4/h8,11,15,18H,6-7,9H2,1-5H3,(H2,23,24)/b25-14-,28-13-/t11-,15+,18-/m1/s1

AuxInfo 1/1/N:15,16,17,18,19,20,12,1,21,3,6,2,8,13,5,10,7,14,9,11,4,22,30,23,31,24,25,27,26,28,29,34,32,33,35,38,36,37,40,39/E:(2,3,4)/F:m/E:m/rA:67cCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNNOOOOOOOSSHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;s5;;s2;s5;s8;;s6;s7;s13;s3;;;;;s6;;s11s16s17s18;s2d4;s3;d3;d24;w8;s20s25s26;s5s7s14;s4;s10w13;d7;d9;d10;d11;s9s21;s11s21;s19s27;s1s4;s12s14;s1;s5;s6;s12;s12;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;s30;s30;/rC:-4.2678,5.1299,0;-3.6395,4.3519,0;4.3128,.2499,0;-2.7565,5.7123,0;-.8716,-.4998,0;;-2.7429,.0003,0;-3.8983,3.3859,0;-.2304,-1.2671,0;-3.1912,2.6788,0;.3643,-4.6798,0;.0001,1.0055,0;-2.7429,1.0058,0;-1.7374,1.0058,0;5.212,-.1878,0;.2382,-6.0884,0;1.7729,-4.8059,0;1.6468,-6.2145,0;-6.089,1.9024,0;1.7237,.3021,0;.067,-2.9735,0;1.0056,-5.4472,0;-2.7051,4.712,0;4.1414,1.2351,0;3.4313,-.2233,0;3.1496,1.3741,0;-4.8642,3.1271,0;2.7087,.4747,0;-1.7375,.0003,0;-1.3965,6.8136,0;-3.45,1.7129,0;-3.45,-.7068,0;.7548,-1.0955,0;-2.2253,2.9377,0;-.6208,-4.8515,0;-.5743,-2.2061,0;.7082,-3.7408,0;-5.123,2.1612,0;-3.727,5.9713,0;-.8713,1.5112,0;-4.767,5.1028,0;-1.1934,-.8825,0;.1701,-.4702,0;.1718,1.4751,0;.4924,.9183,0;-1.8679,1.4885,0;5.4308,.2618,0;5.6616,-.4066,0;4.9932,-.6373,0;-.0824,-5.7047,0;.5588,-6.4721,0;-.1455,-6.409,0;1.4523,-4.4222,0;2.0935,-5.1896,0;2.1566,-4.4853,0;1.2631,-6.5351,0;2.0305,-5.8939,0;1.9674,-6.5982,0;-5.9596,1.4194,0;-6.2184,2.3853,0;-6.5719,1.773,0;1.6374,.7946,0;1.81,-.1904,0;-.3167,-3.2941,0;.4506,-2.6529,0;-1.4747,7.3074,0;-.9297,6.6344,0;

Duplicates ChEBI31381_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031250-0000031499/ChEBI31381_t1.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031250-0000031499/ChEBI31381_t1.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031250-0000031499/ChEBI31381_t1.sdf

Formula	C₂₂H₂₇N₉O₇S₂
MW	593.63
InChIKey	MHKWBIWBTZPIKV-TWSYTRIPNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	67
Number_Heavy_Atoms	40
Number_Rings	4
Number_Bonds	70
Rotat_Bonds	12
Unbranched_Chain	3
Chiral_Centers	3
ONatoms	16
HB_Donor	1
HB_Acceptor	8
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	9
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	16
Lipinski_Violations	2
XLogP3	0
XLogP	1.39
logP	0.5475
PSA	259.98
MR	146.859
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-51.30543
PM7_Total_Energy_ev	-7157.1267
PM7_Electronic_Energy_ev	-70754.95382
PM7_Dipole_Debye	6.51411
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.528
PM7_LUMO_Energy_ev	-1.2
PM7_COSMO_Area_square_ang	518.78
PM7_COSMO_Volue_cubic_ang	662.37
PM7_Electron_Affinity_ev	1.2
PM7_Ionization_Energy_ev	8.528
PM7_Energy_Gap_ev	7.328
PM7_Global_Hardness_ev	3.664
PM7_Global_Softness_ev	0.27292576419213976
PM7_Chemical_Potential_ev	-4.864
PM7_Electronigativity_ev	4.864
PM7_Back_Donation_Energy_ev	-0.916
PM7_Electrophilicity_ev	3.2285065502183405
OPENEYE_Name	2,2-dimethylpropanoyloxymethyl (2~{S},3~{S},6~{R},7~{Z})-7-[(2~{Z})-2-(2-aminothiazol-4-yl)-2-methoxyimino-acetyl]imino-3-[(5-methyltetrazol-2-yl)methyl]-8-oxo-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)OCOC(=O)C(C)(C)C)Cn4nc(nn4)C
Canonical_SMILES	CO/N=C(/c1csc(n1)N)C(=O)/N=C1/C(=O)N2[C@@H]1SC[C@H]([C@H]2C(=O)OCOC(=O)C(C)(C)C)Cn1nnc(n1)C
InChI	1/C22H27N9O7S2/c1-10-26-29-30(27-10)6-11-7-39-18-14(25-16(32)13(28-36-5)12-8-40-21(23)24-12)17(33)31(18)15(11)19(34)37-9-38-20(35)22(2,3)4/h8,11,15,18H,6-7,9H2,1-5H3,(H2,23,24)/f/h23H2
InChI_3D	1S/C22H27N9O7S2/c1-10-26-29-30(27-10)6-11-7-39-18-14(25-16(32)13(28-36-5)12-8-40-21(23)24-12)17(33)31(18)15(11)19(34)37-9-38-20(35)22(2,3)4/h8,11,15,18H,6-7,9H2,1-5H3,(H2,23,24)/b25-14-,28-13-/t11-,15+,18-/m1/s1
AuxInfo	1/1/N:15,16,17,18,19,20,12,1,21,3,6,2,8,13,5,10,7,14,9,11,4,22,30,23,31,24,25,27,26,28,29,34,32,33,35,38,36,37,40,39/E:(2,3,4)/F:m/E:m/rA:67cCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNNOOOOOOOSSHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;s5;;s2;s5;s8;;s6;s7;s13;s3;;;;;s6;;s11s16s17s18;s2d4;s3;d3;d24;w8;s20s25s26;s5s7s14;s4;s10w13;d7;d9;d10;d11;s9s21;s11s21;s19s27;s1s4;s12s14;s1;s5;s6;s12;s12;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;s30;s30;/rC:-4.2678,5.1299,0;-3.6395,4.3519,0;4.3128,.2499,0;-2.7565,5.7123,0;-.8716,-.4998,0;;-2.7429,.0003,0;-3.8983,3.3859,0;-.2304,-1.2671,0;-3.1912,2.6788,0;.3643,-4.6798,0;.0001,1.0055,0;-2.7429,1.0058,0;-1.7374,1.0058,0;5.212,-.1878,0;.2382,-6.0884,0;1.7729,-4.8059,0;1.6468,-6.2145,0;-6.089,1.9024,0;1.7237,.3021,0;.067,-2.9735,0;1.0056,-5.4472,0;-2.7051,4.712,0;4.1414,1.2351,0;3.4313,-.2233,0;3.1496,1.3741,0;-4.8642,3.1271,0;2.7087,.4747,0;-1.7375,.0003,0;-1.3965,6.8136,0;-3.45,1.7129,0;-3.45,-.7068,0;.7548,-1.0955,0;-2.2253,2.9377,0;-.6208,-4.8515,0;-.5743,-2.2061,0;.7082,-3.7408,0;-5.123,2.1612,0;-3.727,5.9713,0;-.8713,1.5112,0;-4.767,5.1028,0;-1.1934,-.8825,0;.1701,-.4702,0;.1718,1.4751,0;.4924,.9183,0;-1.8679,1.4885,0;5.4308,.2618,0;5.6616,-.4066,0;4.9932,-.6373,0;-.0824,-5.7047,0;.5588,-6.4721,0;-.1455,-6.409,0;1.4523,-4.4222,0;2.0935,-5.1896,0;2.1566,-4.4853,0;1.2631,-6.5351,0;2.0305,-5.8939,0;1.9674,-6.5982,0;-5.9596,1.4194,0;-6.2184,2.3853,0;-6.5719,1.773,0;1.6374,.7946,0;1.81,-.1904,0;-.3167,-3.2941,0;.4506,-2.6529,0;-1.4747,7.3074,0;-.9297,6.6344,0;
Duplicates	ChEBI31381_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031250-0000031499/ChEBI31381_t1.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031250-0000031499/ChEBI31381_t1.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031250-0000031499/ChEBI31381_t1.sdf