CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI31371_m1_p0 (9343)

Formula C₁₆H₂₀N₇O₇S₃

MW 518.56

InChIKey JSDXOWVAHXDYCU-DNDHMZKYNA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 54

Number_Heavy_Atoms 33

Number_Rings 3

Number_Bonds 56

Rotat_Bonds 14

Unbranched_Chain 3

Chiral_Centers 3

ONatoms 14

HB_Donor 4

HB_Acceptor 9

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 10

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 14

Lipinski_Violations 2

XLogP3 0

XLogP -4.42

logP -0.8109

PSA 278.76

MR 121.158

ABS 0.11

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -197.55894

PM7_Total_Energy_ev -6135.53819

PM7_Electronic_Energy_ev -55383.94315

PM7_Dipole_Debye 13.4939

PM7_Point_Group C1

PM7_HOMO_Energy_ev -6.255

PM7_LUMO_Energy_ev 1.386

PM7_COSMO_Area_square_ang 409.5

PM7_COSMO_Volue_cubic_ang 554.44

PM7_Electron_Affinity_ev -1.386

PM7_Ionization_Energy_ev 6.255

PM7_Energy_Gap_ev 7.641

PM7_Global_Hardness_ev 3.8205

PM7_Global_Softness_ev 0.261745844784714

PM7_Chemical_Potential_ev -2.4345

PM7_Electronigativity_ev 2.4345

PM7_Back_Donation_Energy_ev -0.955125

PM7_Electrophilicity_ev 0.7756563604240283

OPENEYE_Name (6~{R},7~{S})-7-[[2-[(2~{S})-2-amino-2-carboxy-ethyl]sulfanylacetyl]amino]-7-methoxy-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

SMILES c1(nnnn1C)SCC2=C(N3C(=O)C(C3SC2)(NC(=O)CSCC(C(=O)O)N)OC)C(=O)[O-]

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

InChI 1/C16H21N7O7S3/c1-22-15(19-20-21-22)33-4-7-3-32-14-16(30-2,13(29)23(14)10(7)12(27)28)18-9(24)6-31-5-8(17)11(25)26/h8,14H,3-6,17H2,1-2H3,(H,18,24)(H,25,26)(H,27,28)/p-1/fC16H20N7O7S3/h18,25H/q-1

InChI_3D 1S/C16H21N7O7S3/c1-22-15(19-20-21-22)33-4-7-3-32-14-16(30-2,13(29)23(14)10(7)12(27)28)18-9(24)6-31-5-8(17)11(25)26/h8,14H,3-6,17H2,1-2H3,(H,18,24)(H,25,26)(H,27,28)/t8-,14-,16+/m1/s1

AuxInfo 1/1/N:11,12,8,13,15,14,3,16,6,2,7,5,4,9,1,10,22,23,17,18,19,20,21,27,28,29,24,26,25,30,33,31,32/E:(25,26)(27,28)/F:11,12,8,13,15,14,3,16,6,2,7,5,4,9,1,10,22,23,17,18,19,20,21,27,29,28,24,26,25,30,33,31,32/E:(27,28)/rA:53cCCCCCCCCCCCCCCCCNNNNNNNO-OOOOOOSSSHHHHHHHHHHHHHHHHHHHH/rB:;d2;;s2;;;s3;;s4s9;;;s3;s6;;s7s15;d1;s17;d18;s1s11s19;s2s4s9;s16;s6s10;s5;d4;d5;d6;d7;s7;s10s12;s8s9;s1s13;s14s15;s8;s8;s9;s11;s11;s11;s12;s12;s12;s13;s13;s14;s14;s15;s15;s16;s22;s22;s23;s29;/rC:2.5973,-.504,0;-.8716,-.4998,0;;-2.7429,.0003,0;-.8731,-1.4998,0;-4.9929,.1398,0;-9.9929,.1398,0;.0001,1.0055,0;-1.7374,1.0058,0;-2.7429,1.0058,0;3.7147,-1.8938,0;-2.7429,3.0058,0;.8653,-.5013,0;-5.9929,.1398,0;-7.9929,.1398,0;-8.9929,.1398,0;2.7003,.4908,0;3.6801,.6979,0;4.1821,-.1689,0;3.5094,-.9151,0;-1.7375,.0003,0;-8.9929,1.1398,0;-4.4929,1.0058,0;-.0079,-2.0011,0;-3.45,-.7068,0;-1.7399,-1.9985,0;-4.4929,-.7263,0;-10.4929,1.0058,0;-10.4929,-.7263,0;-2.7429,2.0058,0;-.8713,1.5112,0;1.7305,-1.0026,0;-6.9929,.1398,0;.1718,1.4751,0;.4924,.9183,0;-1.8679,1.4885,0;3.2254,-1.9965,0;4.2041,-1.7911,0;3.8174,-2.3831,0;-2.2429,3.0058,0;-3.2429,3.0058,0;-2.7429,3.5058,0;.6146,-.9339,0;1.1159,-.0687,0;-5.9929,-.3602,0;-5.9929,.6398,0;-7.9929,.6398,0;-7.9929,-.3602,0;-8.9929,-.3602,0;-9.4259,1.3898,0;-8.5599,1.3898,0;-4.7429,1.4388,0;-10.9929,-.7263,0;

Duplicates ChEBI31371_m1_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031250-0000031499/ChEBI31371_m1_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031250-0000031499/ChEBI31371_m1_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031250-0000031499/ChEBI31371_m1_p0.sdf

Formula	C₁₆H₂₀N₇O₇S₃
MW	518.56
InChIKey	JSDXOWVAHXDYCU-DNDHMZKYNA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	54
Number_Heavy_Atoms	33
Number_Rings	3
Number_Bonds	56
Rotat_Bonds	14
Unbranched_Chain	3
Chiral_Centers	3
ONatoms	14
HB_Donor	4
HB_Acceptor	9
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	10
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	14
Lipinski_Violations	2
XLogP3	0
XLogP	-4.42
logP	-0.8109
PSA	278.76
MR	121.158
ABS	0.11
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-197.55894
PM7_Total_Energy_ev	-6135.53819
PM7_Electronic_Energy_ev	-55383.94315
PM7_Dipole_Debye	13.4939
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-6.255
PM7_LUMO_Energy_ev	1.386
PM7_COSMO_Area_square_ang	409.5
PM7_COSMO_Volue_cubic_ang	554.44
PM7_Electron_Affinity_ev	-1.386
PM7_Ionization_Energy_ev	6.255
PM7_Energy_Gap_ev	7.641
PM7_Global_Hardness_ev	3.8205
PM7_Global_Softness_ev	0.261745844784714
PM7_Chemical_Potential_ev	-2.4345
PM7_Electronigativity_ev	2.4345
PM7_Back_Donation_Energy_ev	-0.955125
PM7_Electrophilicity_ev	0.7756563604240283
OPENEYE_Name	(6~{R},7~{S})-7-[[2-[(2~{S})-2-amino-2-carboxy-ethyl]sulfanylacetyl]amino]-7-methoxy-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
SMILES	c1(nnnn1C)SCC2=C(N3C(=O)C(C3SC2)(NC(=O)CSCC(C(=O)O)N)OC)C(=O)[O-]
Canonical_SMILES	CO[C@@]1(NC(=O)CSC[C@H](C(=O)O)N)C(=O)N2[C@@H]1SCC(=C2C(=O)O)CSc1nnnn1C
InChI	1/C16H21N7O7S3/c1-22-15(19-20-21-22)33-4-7-3-32-14-16(30-2,13(29)23(14)10(7)12(27)28)18-9(24)6-31-5-8(17)11(25)26/h8,14H,3-6,17H2,1-2H3,(H,18,24)(H,25,26)(H,27,28)/p-1/fC16H20N7O7S3/h18,25H/q-1
InChI_3D	1S/C16H21N7O7S3/c1-22-15(19-20-21-22)33-4-7-3-32-14-16(30-2,13(29)23(14)10(7)12(27)28)18-9(24)6-31-5-8(17)11(25)26/h8,14H,3-6,17H2,1-2H3,(H,18,24)(H,25,26)(H,27,28)/t8-,14-,16+/m1/s1
AuxInfo	1/1/N:11,12,8,13,15,14,3,16,6,2,7,5,4,9,1,10,22,23,17,18,19,20,21,27,28,29,24,26,25,30,33,31,32/E:(25,26)(27,28)/F:11,12,8,13,15,14,3,16,6,2,7,5,4,9,1,10,22,23,17,18,19,20,21,27,29,28,24,26,25,30,33,31,32/E:(27,28)/rA:53cCCCCCCCCCCCCCCCCNNNNNNNO-OOOOOOSSSHHHHHHHHHHHHHHHHHHHH/rB:;d2;;s2;;;s3;;s4s9;;;s3;s6;;s7s15;d1;s17;d18;s1s11s19;s2s4s9;s16;s6s10;s5;d4;d5;d6;d7;s7;s10s12;s8s9;s1s13;s14s15;s8;s8;s9;s11;s11;s11;s12;s12;s12;s13;s13;s14;s14;s15;s15;s16;s22;s22;s23;s29;/rC:2.5973,-.504,0;-.8716,-.4998,0;;-2.7429,.0003,0;-.8731,-1.4998,0;-4.9929,.1398,0;-9.9929,.1398,0;.0001,1.0055,0;-1.7374,1.0058,0;-2.7429,1.0058,0;3.7147,-1.8938,0;-2.7429,3.0058,0;.8653,-.5013,0;-5.9929,.1398,0;-7.9929,.1398,0;-8.9929,.1398,0;2.7003,.4908,0;3.6801,.6979,0;4.1821,-.1689,0;3.5094,-.9151,0;-1.7375,.0003,0;-8.9929,1.1398,0;-4.4929,1.0058,0;-.0079,-2.0011,0;-3.45,-.7068,0;-1.7399,-1.9985,0;-4.4929,-.7263,0;-10.4929,1.0058,0;-10.4929,-.7263,0;-2.7429,2.0058,0;-.8713,1.5112,0;1.7305,-1.0026,0;-6.9929,.1398,0;.1718,1.4751,0;.4924,.9183,0;-1.8679,1.4885,0;3.2254,-1.9965,0;4.2041,-1.7911,0;3.8174,-2.3831,0;-2.2429,3.0058,0;-3.2429,3.0058,0;-2.7429,3.5058,0;.6146,-.9339,0;1.1159,-.0687,0;-5.9929,-.3602,0;-5.9929,.6398,0;-7.9929,.6398,0;-7.9929,-.3602,0;-8.9929,-.3602,0;-9.4259,1.3898,0;-8.5599,1.3898,0;-4.7429,1.4388,0;-10.9929,-.7263,0;
Duplicates	ChEBI31371_m1_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031250-0000031499/ChEBI31371_m1_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031250-0000031499/ChEBI31371_m1_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031250-0000031499/ChEBI31371_m1_p0.sdf