CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI3490_m1 (1305)

Formula C₁₅H₁₆N₇O₅S₃

MW 470.52

InChIKey SNBUBQHDYVFSQF-RYAOCUMVNA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 47

Number_Heavy_Atoms 30

Number_Rings 3

Number_Bonds 49

Rotat_Bonds 11

Unbranched_Chain 5

Chiral_Centers 2

ONatoms 12

HB_Donor 2

HB_Acceptor 8

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 9

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 12

Lipinski_Violations 1

XLogP3 0

XLogP -0.48

logP -0.39952

PSA 239.23

MR 111.62

ABS 0.11

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -66.77984

PM7_Total_Energy_ev -5366.86159

PM7_Electronic_Energy_ev -43216.34347

PM7_Dipole_Debye 12.10354

PM7_Point_Group C1

PM7_HOMO_Energy_ev -6.047

PM7_LUMO_Energy_ev 0.964

PM7_COSMO_Area_square_ang 417.73

PM7_COSMO_Volue_cubic_ang 508.58

PM7_Electron_Affinity_ev -0.964

PM7_Ionization_Energy_ev 6.047

PM7_Energy_Gap_ev 7.011

PM7_Global_Hardness_ev 3.5055

PM7_Global_Softness_ev 0.2852660105548424

PM7_Chemical_Potential_ev -2.5415

PM7_Electronigativity_ev 2.5415

PM7_Back_Donation_Energy_ev -0.876375

PM7_Electrophilicity_ev 0.9212982812722864

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

SMILES C(#N)CSCC(=O)NC1(C(=O)N2C1SCC(=C2C(=O)[O-])CSc3nnnn3C)OC

Canonical_SMILES N#CCSCC(=O)N[C@]1(OC)C(=O)N2[C@@H]1SCC(=C2C(=O)O)CSc1nnnn1C

InChI 1/C15H17N7O5S3/c1-21-14(18-19-20-21)30-6-8-5-29-13-15(27-2,17-9(23)7-28-4-3-16)12(26)22(13)10(8)11(24)25/h13H,4-7H2,1-2H3,(H,17,23)(H,24,25)/p-1/fC15H16N7O5S3/h17H/q-1

InChI_3D 1S/C15H17N7O5S3/c1-21-14(18-19-20-21)30-6-8-5-29-13-15(27-2,17-9(23)7-28-4-3-16)12(26)22(13)10(8)11(24)25/h13H,4-7H2,1-2H3,(H,17,23)(H,24,25)/t13-,15+/m1/s1

AuxInfo 1/1/N:11,12,1,13,8,14,15,4,7,3,6,5,9,2,10,16,22,17,18,19,20,21,26,23,25,24,27,30,28,29/E:(24,25)/F:m/E:m/rA:46cCCCCCCCCCCCCCCCNNNNNNNO-OOOOSSSHHHHHHHHHHHHHHHH/rB:;;d3;;s3;;s4;;s5s9;;;s1;s4;s7;t1;d2;s17;d18;s2s11s19;s3s5s9;s7s10;s6;d5;d6;d7;s10s12;s8s9;s2s14;s13s15;s8;s8;s9;s11;s11;s11;s12;s12;s12;s13;s13;s14;s14;s15;s15;s22;/rC:-8.9929,.1398,0;2.5973,-.504,0;-.8716,-.4998,0;;-2.7429,.0003,0;-.8731,-1.4998,0;-4.9929,.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;-7.9929,.1398,0;.8653,-.5013,0;-5.9929,.1398,0;-9.9929,.1398,0;2.7003,.4908,0;3.6801,.6979,0;4.1821,-.1689,0;3.5094,-.9151,0;-1.7375,.0003,0;-4.4929,1.0058,0;-.0079,-2.0011,0;-3.45,-.7068,0;-1.7399,-1.9985,0;-4.4929,-.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;-7.9929,.6398,0;-7.9929,-.3602,0;.6146,-.9339,0;1.1159,-.0687,0;-5.9929,-.3602,0;-5.9929,.6398,0;-4.7429,1.4388,0;

Duplicates ChEBI3490_m1;ChEBI52439

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/ChEBI3490_m1.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/ChEBI3490_m1.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/ChEBI3490_m1.sdf

Formula	C₁₅H₁₆N₇O₅S₃
MW	470.52
InChIKey	SNBUBQHDYVFSQF-RYAOCUMVNA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	47
Number_Heavy_Atoms	30
Number_Rings	3
Number_Bonds	49
Rotat_Bonds	11
Unbranched_Chain	5
Chiral_Centers	2
ONatoms	12
HB_Donor	2
HB_Acceptor	8
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	9
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	12
Lipinski_Violations	1
XLogP3	0
XLogP	-0.48
logP	-0.39952
PSA	239.23
MR	111.62
ABS	0.11
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-66.77984
PM7_Total_Energy_ev	-5366.86159
PM7_Electronic_Energy_ev	-43216.34347
PM7_Dipole_Debye	12.10354
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-6.047
PM7_LUMO_Energy_ev	0.964
PM7_COSMO_Area_square_ang	417.73
PM7_COSMO_Volue_cubic_ang	508.58
PM7_Electron_Affinity_ev	-0.964
PM7_Ionization_Energy_ev	6.047
PM7_Energy_Gap_ev	7.011
PM7_Global_Hardness_ev	3.5055
PM7_Global_Softness_ev	0.2852660105548424
PM7_Chemical_Potential_ev	-2.5415
PM7_Electronigativity_ev	2.5415
PM7_Back_Donation_Energy_ev	-0.876375
PM7_Electrophilicity_ev	0.9212982812722864
OPENEYE_Name	(6~{R},7~{S})-7-[[2-(cyanomethylsulfanyl)acetyl]amino]-7-methoxy-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
SMILES	C(#N)CSCC(=O)NC1(C(=O)N2C1SCC(=C2C(=O)[O-])CSc3nnnn3C)OC
Canonical_SMILES	N#CCSCC(=O)N[C@]1(OC)C(=O)N2[C@@H]1SCC(=C2C(=O)O)CSc1nnnn1C
InChI	1/C15H17N7O5S3/c1-21-14(18-19-20-21)30-6-8-5-29-13-15(27-2,17-9(23)7-28-4-3-16)12(26)22(13)10(8)11(24)25/h13H,4-7H2,1-2H3,(H,17,23)(H,24,25)/p-1/fC15H16N7O5S3/h17H/q-1
InChI_3D	1S/C15H17N7O5S3/c1-21-14(18-19-20-21)30-6-8-5-29-13-15(27-2,17-9(23)7-28-4-3-16)12(26)22(13)10(8)11(24)25/h13H,4-7H2,1-2H3,(H,17,23)(H,24,25)/t13-,15+/m1/s1
AuxInfo	1/1/N:11,12,1,13,8,14,15,4,7,3,6,5,9,2,10,16,22,17,18,19,20,21,26,23,25,24,27,30,28,29/E:(24,25)/F:m/E:m/rA:46cCCCCCCCCCCCCCCCNNNNNNNO-OOOOSSSHHHHHHHHHHHHHHHH/rB:;;d3;;s3;;s4;;s5s9;;;s1;s4;s7;t1;d2;s17;d18;s2s11s19;s3s5s9;s7s10;s6;d5;d6;d7;s10s12;s8s9;s2s14;s13s15;s8;s8;s9;s11;s11;s11;s12;s12;s12;s13;s13;s14;s14;s15;s15;s22;/rC:-8.9929,.1398,0;2.5973,-.504,0;-.8716,-.4998,0;;-2.7429,.0003,0;-.8731,-1.4998,0;-4.9929,.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;-7.9929,.1398,0;.8653,-.5013,0;-5.9929,.1398,0;-9.9929,.1398,0;2.7003,.4908,0;3.6801,.6979,0;4.1821,-.1689,0;3.5094,-.9151,0;-1.7375,.0003,0;-4.4929,1.0058,0;-.0079,-2.0011,0;-3.45,-.7068,0;-1.7399,-1.9985,0;-4.4929,-.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;-7.9929,.6398,0;-7.9929,-.3602,0;.6146,-.9339,0;1.1159,-.0687,0;-5.9929,-.3602,0;-5.9929,.6398,0;-4.7429,1.4388,0;
Duplicates	ChEBI3490_m1;ChEBI52439
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/ChEBI3490_m1.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/ChEBI3490_m1.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/ChEBI3490_m1.sdf