CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI3537_t1 (1357)

Formula C₁₉H₁₇N₃O₄S₂

MW 415.48

InChIKey GARLKGPSVJQZMI-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 46

Number_Heavy_Atoms 28

Number_Rings 4

Number_Bonds 49

Rotat_Bonds 7

Unbranched_Chain 1

Chiral_Centers 3

ONatoms 7

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 1.56

logP 1.1683

PSA 144.46

MR 111.691

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 18.78575

PM7_Total_Energy_ev -4652.01283

PM7_Electronic_Energy_ev -38130.15692

PM7_Dipole_Debye 15.26262

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.556

PM7_LUMO_Energy_ev -2.172

PM7_COSMO_Area_square_ang 367.91

PM7_COSMO_Volue_cubic_ang 463.43

PM7_Electron_Affinity_ev 2.172

PM7_Ionization_Energy_ev 8.556

PM7_Energy_Gap_ev 6.384

PM7_Global_Hardness_ev 3.192

PM7_Global_Softness_ev 0.3132832080200501

PM7_Chemical_Potential_ev -5.364

PM7_Electronigativity_ev 5.364

PM7_Back_Donation_Energy_ev -0.798

PM7_Electrophilicity_ev 4.50696992481203

OPENEYE_Name (2~{S},3~{S},6~{R},7~{Z})-8-oxo-3-(pyridin-1-ium-1-ylmethyl)-7-[2-(2-thienyl)acetyl]imino-5-thia-1-azabicyclo[4.2.0]octane-2-carboxylate

SMILES c1cc[n+](cc1)CC2C(N3C(=O)C(=NC(=O)Cc4cccs4)C3SC2)C(=O)[O-]

Canonical_SMILES OC(=O)[C@@H]1[C@@H](CS[C@H]2N1C(=O)/C/2=N/C(=O)Cc1cccs1)C[n+]1ccccc1

InChI 1/C19H17N3O4S2/c23-14(9-13-5-4-8-27-13)20-15-17(24)22-16(19(25)26)12(11-28-18(15)22)10-21-6-2-1-3-7-21/h1-8,12,16,18H,9-11H2

InChI_3D 1S/C19H17N3O4S2/c23-14(9-13-5-4-8-27-13)20-15-17(24)22-16(19(25)26)12(11-28-18(15)22)10-21-6-2-1-3-7-21/h1-8,12,16,18H,9-11H2/p+1/b20-15-/t12-,16+,18-/m1/s1

AuxInfo 1/0/N:1,2,3,4,5,6,7,8,18,19,15,11,9,14,16,10,12,17,13,22,20,21,26,24,23,25,27,28/E:(2,3)(6,7)(25,26)/CRV:21+1,26-1/rA:45cCCCCCCCCCCCCCCCCCCCN+NNOOO-OSSHHHHHHHHHHHHHHHHH/rB:d1;s1;;s4;s2;d3;d4;d5;;s10;;s10;;s11;s12;s16;s9s14;s11;d6s7s19;s10s12s17;s14w16;d13;d12;s13;d14;s8s9;s15s17;s1;s2;s3;s4;s5;s6;s7;s8;s10;s11;s15;s15;s17;s18;s18;s19;s19;/rC:4.6889,.8217,0;4.3487,-.1186,0;4.0492,1.5903,0;-7.2755,3.6043,0;-6.8195,2.7126,0;3.3585,-.2921,0;3.0591,1.4168,0;-6.5675,4.3105,0;-5.8301,2.8683,0;-.8716,-.4998,0;;-2.7429,.0003,0;-1.5152,-1.2651,0;-4.4159,1.4541,0;.0001,1.0055,0;-2.7429,1.0058,0;-1.7374,1.0058,0;-5.123,2.1612,0;1.7237,.3021,0;2.7087,.4747,0;-1.7375,.0003,0;-3.45,1.7129,0;-2.4998,-1.0904,0;-3.45,-.7068,0;-1.1742,-2.2052,0;-4.6748,.4882,0;-5.674,3.8607,0;-.8713,1.5112,0;5.1814,.908,0;4.6702,-.5015,0;4.2214,2.0597,0;-7.7693,3.6825,0;-7.0465,2.2671,0;3.1884,-.7623,0;2.7392,1.8011,0;-6.6467,4.8042,0;-.551,-.8835,0;.1701,-.4702,0;.1718,1.4751,0;.4924,.9183,0;-1.8679,1.4885,0;-4.7695,2.5147,0;-5.4766,1.8076,0;1.6374,.7946,0;1.81,-.1904,0;

Duplicates ChEBI3537_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/ChEBI3537_t1.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/ChEBI3537_t1.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/ChEBI3537_t1.sdf

Formula	C₁₉H₁₇N₃O₄S₂
MW	415.48
InChIKey	GARLKGPSVJQZMI-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	46
Number_Heavy_Atoms	28
Number_Rings	4
Number_Bonds	49
Rotat_Bonds	7
Unbranched_Chain	1
Chiral_Centers	3
ONatoms	7
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	1.56
logP	1.1683
PSA	144.46
MR	111.691
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	18.78575
PM7_Total_Energy_ev	-4652.01283
PM7_Electronic_Energy_ev	-38130.15692
PM7_Dipole_Debye	15.26262
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.556
PM7_LUMO_Energy_ev	-2.172
PM7_COSMO_Area_square_ang	367.91
PM7_COSMO_Volue_cubic_ang	463.43
PM7_Electron_Affinity_ev	2.172
PM7_Ionization_Energy_ev	8.556
PM7_Energy_Gap_ev	6.384
PM7_Global_Hardness_ev	3.192
PM7_Global_Softness_ev	0.3132832080200501
PM7_Chemical_Potential_ev	-5.364
PM7_Electronigativity_ev	5.364
PM7_Back_Donation_Energy_ev	-0.798
PM7_Electrophilicity_ev	4.50696992481203
OPENEYE_Name	(2~{S},3~{S},6~{R},7~{Z})-8-oxo-3-(pyridin-1-ium-1-ylmethyl)-7-[2-(2-thienyl)acetyl]imino-5-thia-1-azabicyclo[4.2.0]octane-2-carboxylate
SMILES	c1cc[n+](cc1)CC2C(N3C(=O)C(=NC(=O)Cc4cccs4)C3SC2)C(=O)[O-]
Canonical_SMILES	OC(=O)[C@@H]1[C@@H](CS[C@H]2N1C(=O)/C/2=N/C(=O)Cc1cccs1)C[n+]1ccccc1
InChI	1/C19H17N3O4S2/c23-14(9-13-5-4-8-27-13)20-15-17(24)22-16(19(25)26)12(11-28-18(15)22)10-21-6-2-1-3-7-21/h1-8,12,16,18H,9-11H2
InChI_3D	1S/C19H17N3O4S2/c23-14(9-13-5-4-8-27-13)20-15-17(24)22-16(19(25)26)12(11-28-18(15)22)10-21-6-2-1-3-7-21/h1-8,12,16,18H,9-11H2/p+1/b20-15-/t12-,16+,18-/m1/s1
AuxInfo	1/0/N:1,2,3,4,5,6,7,8,18,19,15,11,9,14,16,10,12,17,13,22,20,21,26,24,23,25,27,28/E:(2,3)(6,7)(25,26)/CRV:21+1,26-1/rA:45cCCCCCCCCCCCCCCCCCCCN+NNOOO-OSSHHHHHHHHHHHHHHHHH/rB:d1;s1;;s4;s2;d3;d4;d5;;s10;;s10;;s11;s12;s16;s9s14;s11;d6s7s19;s10s12s17;s14w16;d13;d12;s13;d14;s8s9;s15s17;s1;s2;s3;s4;s5;s6;s7;s8;s10;s11;s15;s15;s17;s18;s18;s19;s19;/rC:4.6889,.8217,0;4.3487,-.1186,0;4.0492,1.5903,0;-7.2755,3.6043,0;-6.8195,2.7126,0;3.3585,-.2921,0;3.0591,1.4168,0;-6.5675,4.3105,0;-5.8301,2.8683,0;-.8716,-.4998,0;;-2.7429,.0003,0;-1.5152,-1.2651,0;-4.4159,1.4541,0;.0001,1.0055,0;-2.7429,1.0058,0;-1.7374,1.0058,0;-5.123,2.1612,0;1.7237,.3021,0;2.7087,.4747,0;-1.7375,.0003,0;-3.45,1.7129,0;-2.4998,-1.0904,0;-3.45,-.7068,0;-1.1742,-2.2052,0;-4.6748,.4882,0;-5.674,3.8607,0;-.8713,1.5112,0;5.1814,.908,0;4.6702,-.5015,0;4.2214,2.0597,0;-7.7693,3.6825,0;-7.0465,2.2671,0;3.1884,-.7623,0;2.7392,1.8011,0;-6.6467,4.8042,0;-.551,-.8835,0;.1701,-.4702,0;.1718,1.4751,0;.4924,.9183,0;-1.8679,1.4885,0;-4.7695,2.5147,0;-5.4766,1.8076,0;1.6374,.7946,0;1.81,-.1904,0;
Duplicates	ChEBI3537_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/ChEBI3537_t1.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/ChEBI3537_t1.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/ChEBI3537_t1.sdf