CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI3481_m1_t0 (1294)

Formula C₁₉H₁₇N₆O₆S₂

MW 489.5

InChIKey RRJHESVQVSRQEX-QGPDLAQZNA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 51

Number_Heavy_Atoms 33

Number_Rings 4

Number_Bonds 54

Rotat_Bonds 11

Unbranched_Chain 3

Chiral_Centers 3

ONatoms 12

HB_Donor 2

HB_Acceptor 8

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 8

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 12

Lipinski_Violations 1

XLogP3 0

XLogP 0.49

logP 0.9198

PSA 207.21

MR 119.704

ABS 0.11

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -119.02726

PM7_Total_Energy_ev -5804.6711

PM7_Electronic_Energy_ev -48832.31237

PM7_Dipole_Debye 17.2366

PM7_Point_Group C1

PM7_HOMO_Energy_ev -5.781

PM7_LUMO_Energy_ev 1.335

PM7_COSMO_Area_square_ang 432.72

PM7_COSMO_Volue_cubic_ang 534.25

PM7_Electron_Affinity_ev -1.335

PM7_Ionization_Energy_ev 5.781

PM7_Energy_Gap_ev 7.116

PM7_Global_Hardness_ev 3.558

PM7_Global_Softness_ev 0.2810567734682406

PM7_Chemical_Potential_ev -2.223

PM7_Electronigativity_ev 2.223

PM7_Back_Donation_Energy_ev -0.8895

PM7_Electrophilicity_ev 0.6944532040472176

OPENEYE_Name (6~{R},7~{R})-7-[[(2~{R})-2-formyloxy-2-phenyl-acetyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

SMILES c1ccc(cc1)C(C(=O)NC2C(=O)N3C2SCC(=C3C(=O)[O-])CSc4nnnn4C)OC=O

Canonical_SMILES O=CO[C@@H](C(=O)N[C@@H]1C(=O)N2[C@@H]1SCC(=C2C(=O)O)CSc1nnnn1C)c1ccccc1

InChI 1/C19H18N6O6S2/c1-24-19(21-22-23-24)33-8-11-7-32-17-12(16(28)25(17)13(11)18(29)30)20-15(27)14(31-9-26)10-5-3-2-4-6-10/h2-6,9,12,14,17H,7-8H2,1H3,(H,20,27)(H,29,30)/p-1/fC19H17N6O6S2/h20H/q-1

InChI_3D 1S/C19H18N6O6S2/c1-24-19(21-22-23-24)33-8-11-7-32-17-12(16(28)25(17)13(11)18(29)30)20-15(27)14(31-9-26)10-5-3-2-4-6-10/h2-6,9,12,14,17H,7-8H2,1H3,(H,20,27)(H,29,30)/t12-,14-,17-/m1/s1

AuxInfo 1/1/N:17,1,2,3,4,5,14,18,11,6,9,15,8,19,13,10,16,12,7,25,20,21,22,23,24,28,30,27,26,29,31,32,33/E:(3,4)(5,6)(29,30)/F:m/E:m/rA:50cCCCCCCCCCCCCCCCCCCCNNNNNNO-OOOOOSSHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;d8;;;s8;;s9;s10;s15;;s9;s6s13;d7;s20;d21;s7s17s22;s8s10s16;s13s15;s12;d10;d11;d12;d13;s11s19;s14s16;s7s18;s1;s2;s3;s4;s5;s11;s14;s14;s15;s16;s17;s17;s17;s18;s18;s19;s25;/rC:-8.2533,1.8718,0;-7.7558,2.7393,0;-7.7558,1.0043,0;-6.7506,2.7393,0;-6.7506,1.0043,0;-6.2429,1.8718,0;2.5973,-.504,0;-.8716,-.4998,0;;-2.7429,.0003,0;-4.3769,3.3718,0;-.8731,-1.4998,0;-4.2429,1.8718,0;.0001,1.0055,0;-2.7429,1.0058,0;-1.7374,1.0058,0;3.7147,-1.8938,0;.8653,-.5013,0;-5.2429,1.8718,0;2.7003,.4908,0;3.6801,.6979,0;4.1821,-.1689,0;3.5094,-.9151,0;-1.7375,.0003,0;-3.7429,1.0058,0;-.0079,-2.0011,0;-3.45,-.7068,0;-4.3769,4.3718,0;-1.7399,-1.9985,0;-3.7429,2.7379,0;-5.2429,2.8718,0;-.8713,1.5112,0;1.7305,-1.0026,0;-8.7533,1.8718,0;-8.0064,3.172,0;-8.0064,.5717,0;-6.5019,3.1731,0;-6.5019,.5706,0;-3.9439,3.1218,0;.1718,1.4751,0;.4924,.9183,0;-2.7429,1.5058,0;-1.8679,1.4885,0;3.2254,-1.9965,0;4.2041,-1.7911,0;3.8174,-2.3831,0;.6146,-.9339,0;1.1159,-.0687,0;-5.2429,1.3718,0;-3.9929,.5728,0;

Duplicates ChEBI3481_m1_t0;ChEBI73088_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/ChEBI3481_m1_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/ChEBI3481_m1_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/ChEBI3481_m1_t0.sdf

Formula	C₁₉H₁₇N₆O₆S₂
MW	489.5
InChIKey	RRJHESVQVSRQEX-QGPDLAQZNA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	51
Number_Heavy_Atoms	33
Number_Rings	4
Number_Bonds	54
Rotat_Bonds	11
Unbranched_Chain	3
Chiral_Centers	3
ONatoms	12
HB_Donor	2
HB_Acceptor	8
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	8
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	12
Lipinski_Violations	1
XLogP3	0
XLogP	0.49
logP	0.9198
PSA	207.21
MR	119.704
ABS	0.11
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-119.02726
PM7_Total_Energy_ev	-5804.6711
PM7_Electronic_Energy_ev	-48832.31237
PM7_Dipole_Debye	17.2366
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-5.781
PM7_LUMO_Energy_ev	1.335
PM7_COSMO_Area_square_ang	432.72
PM7_COSMO_Volue_cubic_ang	534.25
PM7_Electron_Affinity_ev	-1.335
PM7_Ionization_Energy_ev	5.781
PM7_Energy_Gap_ev	7.116
PM7_Global_Hardness_ev	3.558
PM7_Global_Softness_ev	0.2810567734682406
PM7_Chemical_Potential_ev	-2.223
PM7_Electronigativity_ev	2.223
PM7_Back_Donation_Energy_ev	-0.8895
PM7_Electrophilicity_ev	0.6944532040472176
OPENEYE_Name	(6~{R},7~{R})-7-[[(2~{R})-2-formyloxy-2-phenyl-acetyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
SMILES	c1ccc(cc1)C(C(=O)NC2C(=O)N3C2SCC(=C3C(=O)[O-])CSc4nnnn4C)OC=O
Canonical_SMILES	O=CO[C@@H](C(=O)N[C@@H]1C(=O)N2[C@@H]1SCC(=C2C(=O)O)CSc1nnnn1C)c1ccccc1
InChI	1/C19H18N6O6S2/c1-24-19(21-22-23-24)33-8-11-7-32-17-12(16(28)25(17)13(11)18(29)30)20-15(27)14(31-9-26)10-5-3-2-4-6-10/h2-6,9,12,14,17H,7-8H2,1H3,(H,20,27)(H,29,30)/p-1/fC19H17N6O6S2/h20H/q-1
InChI_3D	1S/C19H18N6O6S2/c1-24-19(21-22-23-24)33-8-11-7-32-17-12(16(28)25(17)13(11)18(29)30)20-15(27)14(31-9-26)10-5-3-2-4-6-10/h2-6,9,12,14,17H,7-8H2,1H3,(H,20,27)(H,29,30)/t12-,14-,17-/m1/s1
AuxInfo	1/1/N:17,1,2,3,4,5,14,18,11,6,9,15,8,19,13,10,16,12,7,25,20,21,22,23,24,28,30,27,26,29,31,32,33/E:(3,4)(5,6)(29,30)/F:m/E:m/rA:50cCCCCCCCCCCCCCCCCCCCNNNNNNO-OOOOOSSHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;d8;;;s8;;s9;s10;s15;;s9;s6s13;d7;s20;d21;s7s17s22;s8s10s16;s13s15;s12;d10;d11;d12;d13;s11s19;s14s16;s7s18;s1;s2;s3;s4;s5;s11;s14;s14;s15;s16;s17;s17;s17;s18;s18;s19;s25;/rC:-8.2533,1.8718,0;-7.7558,2.7393,0;-7.7558,1.0043,0;-6.7506,2.7393,0;-6.7506,1.0043,0;-6.2429,1.8718,0;2.5973,-.504,0;-.8716,-.4998,0;;-2.7429,.0003,0;-4.3769,3.3718,0;-.8731,-1.4998,0;-4.2429,1.8718,0;.0001,1.0055,0;-2.7429,1.0058,0;-1.7374,1.0058,0;3.7147,-1.8938,0;.8653,-.5013,0;-5.2429,1.8718,0;2.7003,.4908,0;3.6801,.6979,0;4.1821,-.1689,0;3.5094,-.9151,0;-1.7375,.0003,0;-3.7429,1.0058,0;-.0079,-2.0011,0;-3.45,-.7068,0;-4.3769,4.3718,0;-1.7399,-1.9985,0;-3.7429,2.7379,0;-5.2429,2.8718,0;-.8713,1.5112,0;1.7305,-1.0026,0;-8.7533,1.8718,0;-8.0064,3.172,0;-8.0064,.5717,0;-6.5019,3.1731,0;-6.5019,.5706,0;-3.9439,3.1218,0;.1718,1.4751,0;.4924,.9183,0;-2.7429,1.5058,0;-1.8679,1.4885,0;3.2254,-1.9965,0;4.2041,-1.7911,0;3.8174,-2.3831,0;.6146,-.9339,0;1.1159,-.0687,0;-5.2429,1.3718,0;-3.9929,.5728,0;
Duplicates	ChEBI3481_m1_t0;ChEBI73088_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/ChEBI3481_m1_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/ChEBI3481_m1_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/ChEBI3481_m1_t0.sdf