CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI3505_s0_t1 (1325)

Formula C₂₁H₂₇N₅O₉S₂

MW 557.59

InChIKey CZQCKNMHSGFZST-MRSUPTMINA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 64

Number_Heavy_Atoms 37

Number_Rings 3

Number_Bonds 66

Rotat_Bonds 13

Unbranched_Chain 3

Chiral_Centers 4

ONatoms 14

HB_Donor 1

HB_Acceptor 5

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 14

Lipinski_Violations 2

XLogP3 0

XLogP 1.96

logP 1.5596

PSA 234.84

MR 137.361

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -204.64592

PM7_Total_Energy_ev -6881.43686

PM7_Electronic_Energy_ev -67636.38429

PM7_Dipole_Debye 5.18284

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.484

PM7_LUMO_Energy_ev -0.876

PM7_COSMO_Area_square_ang 469.79

PM7_COSMO_Volue_cubic_ang 629.88

PM7_Electron_Affinity_ev 0.876

PM7_Ionization_Energy_ev 8.484

PM7_Energy_Gap_ev 7.608

PM7_Global_Hardness_ev 3.804

PM7_Global_Softness_ev 0.2628811777076761

PM7_Chemical_Potential_ev -4.68

PM7_Electronigativity_ev 4.68

PM7_Back_Donation_Energy_ev -0.951

PM7_Electrophilicity_ev 2.878864353312303

OPENEYE_Name [(1~{S})-1-isopropoxycarbonyloxyethyl] (2~{S},3~{R},6~{R},7~{E})-7-[(2~{Z})-2-(2-aminothiazol-4-yl)-2-methoxyimino-acetyl]imino-3-(methoxymethyl)-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)OC(C)OC(=O)OC(C)C)COC

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

InChI 1/C21H27N5O9S2/c1-9(2)33-21(30)35-10(3)34-19(29)15-11(6-31-4)7-36-18-14(17(28)26(15)18)24-16(27)13(25-32-5)12-8-37-20(22)23-12/h8-11,15,18H,6-7H2,1-5H3,(H2,22,23)/f/h22H2

InChI_3D 1S/C21H27N5O9S2/c1-9(2)33-21(30)35-10(3)34-19(29)15-11(6-31-4)7-36-18-14(17(28)26(15)18)24-16(27)13(25-32-5)12-8-37-20(22)23-12/h8-11,15,18H,6-7H2,1-5H3,(H2,22,23)/b24-14+,25-13-/t10-,11+,15-,18+/m0/s1

AuxInfo 1/1/N:14,15,16,17,18,19,11,1,20,21,5,2,7,12,4,9,6,13,8,3,10,25,22,26,23,24,29,27,28,30,34,35,32,31,33,37,36/E:(1,2)/F:m/E:m/rA:64cCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOOOOOOSSHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s4;;s2;s4;s7;;s5;s6;s12;;;;;;s5;s14s15;s16;s2d3;w7;s4s6s13;s3;s9w12;d6;d8;d9;d10;s8s21;s10s20;s10s21;s17s19;s18s23;s1s3;s11s13;s1;s4;s5;s11;s11;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s20;s21;s25;s25;/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;-.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;1.6006,-6.7301,0;-.2774,-6.0422,0;.8343,-2.3322,0;3.6937,.6473,0;-6.089,1.9024,0;1.7237,.3021,0;.6616,-6.3862,0;.067,-2.9735,0;-2.7051,4.712,0;-4.8642,3.1271,0;-1.7375,.0003,0;-1.3965,6.8136,0;-3.45,1.7129,0;-3.45,-.7068,0;.7548,-1.0955,0;-2.2253,2.9377,0;-.6208,-4.8515,0;-.5743,-2.2061,0;1.0055,-5.4472,0;.7082,-3.7408,0;2.7087,.4747,0;-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;1.4287,-7.1996,0;1.7726,-6.2606,0;2.0701,-6.902,0;-.1054,-5.5727,0;-.4493,-6.5117,0;-.7469,-5.8703,0;.5137,-1.9486,0;1.1549,-2.7159,0;1.218,-2.0116,0;3.6074,1.1398,0;3.78,.1548,0;4.1862,.7336,0;-5.9596,1.4194,0;-6.2184,2.3853,0;-6.5719,1.773,0;1.6374,.7946,0;1.81,-.1904,0;.4897,-6.8557,0;-.3167,-3.2941,0;-1.4747,7.3074,0;-.9297,6.6344,0;

Duplicates ChEBI3505_s0_t1;ChEBI94455_s0_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/ChEBI3505_s0_t1.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/ChEBI3505_s0_t1.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/ChEBI3505_s0_t1.sdf

Formula	C₂₁H₂₇N₅O₉S₂
MW	557.59
InChIKey	CZQCKNMHSGFZST-MRSUPTMINA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	64
Number_Heavy_Atoms	37
Number_Rings	3
Number_Bonds	66
Rotat_Bonds	13
Unbranched_Chain	3
Chiral_Centers	4
ONatoms	14
HB_Donor	1
HB_Acceptor	5
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	14
Lipinski_Violations	2
XLogP3	0
XLogP	1.96
logP	1.5596
PSA	234.84
MR	137.361
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-204.64592
PM7_Total_Energy_ev	-6881.43686
PM7_Electronic_Energy_ev	-67636.38429
PM7_Dipole_Debye	5.18284
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.484
PM7_LUMO_Energy_ev	-0.876
PM7_COSMO_Area_square_ang	469.79
PM7_COSMO_Volue_cubic_ang	629.88
PM7_Electron_Affinity_ev	0.876
PM7_Ionization_Energy_ev	8.484
PM7_Energy_Gap_ev	7.608
PM7_Global_Hardness_ev	3.804
PM7_Global_Softness_ev	0.2628811777076761
PM7_Chemical_Potential_ev	-4.68
PM7_Electronigativity_ev	4.68
PM7_Back_Donation_Energy_ev	-0.951
PM7_Electrophilicity_ev	2.878864353312303
OPENEYE_Name	[(1~{S})-1-isopropoxycarbonyloxyethyl] (2~{S},3~{R},6~{R},7~{E})-7-[(2~{Z})-2-(2-aminothiazol-4-yl)-2-methoxyimino-acetyl]imino-3-(methoxymethyl)-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)OC(C)OC(=O)OC(C)C)COC
Canonical_SMILES	COC[C@@H]1CS[C@H]2N([C@@H]1C(=O)O[C@@H](OC(=O)OC(C)C)C)C(=O)/C/2=NC(=O)/C(=NOC)/c1csc(n1)N
InChI	1/C21H27N5O9S2/c1-9(2)33-21(30)35-10(3)34-19(29)15-11(6-31-4)7-36-18-14(17(28)26(15)18)24-16(27)13(25-32-5)12-8-37-20(22)23-12/h8-11,15,18H,6-7H2,1-5H3,(H2,22,23)/f/h22H2
InChI_3D	1S/C21H27N5O9S2/c1-9(2)33-21(30)35-10(3)34-19(29)15-11(6-31-4)7-36-18-14(17(28)26(15)18)24-16(27)13(25-32-5)12-8-37-20(22)23-12/h8-11,15,18H,6-7H2,1-5H3,(H2,22,23)/b24-14+,25-13-/t10-,11+,15-,18+/m0/s1
AuxInfo	1/1/N:14,15,16,17,18,19,11,1,20,21,5,2,7,12,4,9,6,13,8,3,10,25,22,26,23,24,29,27,28,30,34,35,32,31,33,37,36/E:(1,2)/F:m/E:m/rA:64cCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOOOOOOSSHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s4;;s2;s4;s7;;s5;s6;s12;;;;;;s5;s14s15;s16;s2d3;w7;s4s6s13;s3;s9w12;d6;d8;d9;d10;s8s21;s10s20;s10s21;s17s19;s18s23;s1s3;s11s13;s1;s4;s5;s11;s11;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s20;s21;s25;s25;/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;-.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;1.6006,-6.7301,0;-.2774,-6.0422,0;.8343,-2.3322,0;3.6937,.6473,0;-6.089,1.9024,0;1.7237,.3021,0;.6616,-6.3862,0;.067,-2.9735,0;-2.7051,4.712,0;-4.8642,3.1271,0;-1.7375,.0003,0;-1.3965,6.8136,0;-3.45,1.7129,0;-3.45,-.7068,0;.7548,-1.0955,0;-2.2253,2.9377,0;-.6208,-4.8515,0;-.5743,-2.2061,0;1.0055,-5.4472,0;.7082,-3.7408,0;2.7087,.4747,0;-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;1.4287,-7.1996,0;1.7726,-6.2606,0;2.0701,-6.902,0;-.1054,-5.5727,0;-.4493,-6.5117,0;-.7469,-5.8703,0;.5137,-1.9486,0;1.1549,-2.7159,0;1.218,-2.0116,0;3.6074,1.1398,0;3.78,.1548,0;4.1862,.7336,0;-5.9596,1.4194,0;-6.2184,2.3853,0;-6.5719,1.773,0;1.6374,.7946,0;1.81,-.1904,0;.4897,-6.8557,0;-.3167,-3.2941,0;-1.4747,7.3074,0;-.9297,6.6344,0;
Duplicates	ChEBI3505_s0_t1;ChEBI94455_s0_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/ChEBI3505_s0_t1.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/ChEBI3505_s0_t1.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/ChEBI3505_s0_t1.sdf