CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI185443_s0_t1 (100072)

Formula C₁₅H₁₄N₃O₅S₂

MW 380.41

InChIKey FWFBBHBKFPWVOK-ARLODDSONA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 40

Number_Heavy_Atoms 25

Number_Rings 3

Number_Bonds 42

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 3

ONatoms 8

HB_Donor 2

HB_Acceptor 6

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP -0.74

logP 0.056

PSA 170.76

MR 96.4136

ABS 0.56

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -132.7099

PM7_Total_Energy_ev -4419.73981

PM7_Electronic_Energy_ev -33883.30734

PM7_Dipole_Debye 10.06522

PM7_Point_Group C1

PM7_HOMO_Energy_ev -5.698

PM7_LUMO_Energy_ev 1.529

PM7_COSMO_Area_square_ang 325.67

PM7_COSMO_Volue_cubic_ang 414.11

PM7_Electron_Affinity_ev -1.529

PM7_Ionization_Energy_ev 5.698

PM7_Energy_Gap_ev 7.227

PM7_Global_Hardness_ev 3.6135

PM7_Global_Softness_ev 0.2767400027674

PM7_Chemical_Potential_ev -2.0845

PM7_Electronigativity_ev 2.0845

PM7_Back_Donation_Energy_ev -0.903375

PM7_Electrophilicity_ev 0.6012370624048706

OPENEYE_Name (2~{R},3~{S},6~{S},7~{E})-3-(hydroxymethyl)-8-oxo-7-[2-(4-pyridylsulfanyl)acetyl]imino-5-thia-1-azabicyclo[4.2.0]octane-2-carboxylate

SMILES c1cnccc1SCC(=O)N=C2C(=O)N3C2SCC(C3C(=O)[O-])CO

Canonical_SMILES OC[C@H]1CS[C@@H]2N([C@H]1C(=O)O)C(=O)/C/2=NC(=O)CSc1ccncc1

InChI 1/C15H15N3O5S2/c19-5-8-6-25-14-11(13(21)18(14)12(8)15(22)23)17-10(20)7-24-9-1-3-16-4-2-9/h1-4,8,12,14,19H,5-7H2,(H,22,23)/p-1/fC15H14N3O5S2/q-1

InChI_3D 1S/C15H15N3O5S2/c19-5-8-6-25-14-11(13(21)18(14)12(8)15(22)23)17-10(20)7-24-9-1-3-16-4-2-9/h1-4,8,12,14,19H,5-7H2,(H,22,23)/b17-11+/t8-,12+,14-/m0/s1

AuxInfo 1/1/N:1,2,3,4,14,11,15,7,5,10,12,6,8,13,9,16,18,17,23,21,19,20,22,25,24/E:(1,2)(3,4)(22,23)/F:m/E:m/rA:39cCCCCCCCCCCCCCCCNNNOOOO-OSSHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;;s6;;s6;;s7;s8;s12;s7;s10;s3d4;s6s8s13;s10w12;d8;d9;d10;s9;s14;s11s13;s5s15;s1;s2;s3;s4;s6;s7;s11;s11;s13;s14;s14;s15;s15;s23;/rC:-6.2805,4.5393,0;-4.6046,4.0902,0;-6.0203,5.5102,0;-4.3445,5.0612,0;-5.5713,3.8342,0;-.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;1.7237,.3021,0;-5.123,2.1612,0;-5.051,5.7761,0;-1.7375,.0003,0;-3.45,1.7129,0;-3.45,-.7068,0;-2.4998,-1.0904,0;-4.6748,.4882,0;-1.1742,-2.2052,0;2.7087,.4747,0;-.8713,1.5112,0;-5.8301,2.8683,0;-6.7633,4.4092,0;-4.2516,3.7362,0;-6.3749,5.8628,0;-3.8611,5.1892,0;-.551,-.8835,0;.1701,-.4702,0;.1718,1.4751,0;.4924,.9183,0;-1.8679,1.4885,0;1.6374,.7946,0;1.81,-.1904,0;-5.4766,1.8076,0;-4.7695,2.5147,0;2.8802,.9444,0;

Duplicates ChEBI185443_s0_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185250-0000185499/ChEBI185443_s0_t1.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185250-0000185499/ChEBI185443_s0_t1.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185250-0000185499/ChEBI185443_s0_t1.sdf

Formula	C₁₅H₁₄N₃O₅S₂
MW	380.41
InChIKey	FWFBBHBKFPWVOK-ARLODDSONA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	40
Number_Heavy_Atoms	25
Number_Rings	3
Number_Bonds	42
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	3
ONatoms	8
HB_Donor	2
HB_Acceptor	6
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	-0.74
logP	0.056
PSA	170.76
MR	96.4136
ABS	0.56
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-132.7099
PM7_Total_Energy_ev	-4419.73981
PM7_Electronic_Energy_ev	-33883.30734
PM7_Dipole_Debye	10.06522
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-5.698
PM7_LUMO_Energy_ev	1.529
PM7_COSMO_Area_square_ang	325.67
PM7_COSMO_Volue_cubic_ang	414.11
PM7_Electron_Affinity_ev	-1.529
PM7_Ionization_Energy_ev	5.698
PM7_Energy_Gap_ev	7.227
PM7_Global_Hardness_ev	3.6135
PM7_Global_Softness_ev	0.2767400027674
PM7_Chemical_Potential_ev	-2.0845
PM7_Electronigativity_ev	2.0845
PM7_Back_Donation_Energy_ev	-0.903375
PM7_Electrophilicity_ev	0.6012370624048706
OPENEYE_Name	(2~{R},3~{S},6~{S},7~{E})-3-(hydroxymethyl)-8-oxo-7-[2-(4-pyridylsulfanyl)acetyl]imino-5-thia-1-azabicyclo[4.2.0]octane-2-carboxylate
SMILES	c1cnccc1SCC(=O)N=C2C(=O)N3C2SCC(C3C(=O)[O-])CO
Canonical_SMILES	OC[C@H]1CS[C@@H]2N([C@H]1C(=O)O)C(=O)/C/2=NC(=O)CSc1ccncc1
InChI	1/C15H15N3O5S2/c19-5-8-6-25-14-11(13(21)18(14)12(8)15(22)23)17-10(20)7-24-9-1-3-16-4-2-9/h1-4,8,12,14,19H,5-7H2,(H,22,23)/p-1/fC15H14N3O5S2/q-1
InChI_3D	1S/C15H15N3O5S2/c19-5-8-6-25-14-11(13(21)18(14)12(8)15(22)23)17-10(20)7-24-9-1-3-16-4-2-9/h1-4,8,12,14,19H,5-7H2,(H,22,23)/b17-11+/t8-,12+,14-/m0/s1
AuxInfo	1/1/N:1,2,3,4,14,11,15,7,5,10,12,6,8,13,9,16,18,17,23,21,19,20,22,25,24/E:(1,2)(3,4)(22,23)/F:m/E:m/rA:39cCCCCCCCCCCCCCCCNNNOOOO-OSSHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;;s6;;s6;;s7;s8;s12;s7;s10;s3d4;s6s8s13;s10w12;d8;d9;d10;s9;s14;s11s13;s5s15;s1;s2;s3;s4;s6;s7;s11;s11;s13;s14;s14;s15;s15;s23;/rC:-6.2805,4.5393,0;-4.6046,4.0902,0;-6.0203,5.5102,0;-4.3445,5.0612,0;-5.5713,3.8342,0;-.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;1.7237,.3021,0;-5.123,2.1612,0;-5.051,5.7761,0;-1.7375,.0003,0;-3.45,1.7129,0;-3.45,-.7068,0;-2.4998,-1.0904,0;-4.6748,.4882,0;-1.1742,-2.2052,0;2.7087,.4747,0;-.8713,1.5112,0;-5.8301,2.8683,0;-6.7633,4.4092,0;-4.2516,3.7362,0;-6.3749,5.8628,0;-3.8611,5.1892,0;-.551,-.8835,0;.1701,-.4702,0;.1718,1.4751,0;.4924,.9183,0;-1.8679,1.4885,0;1.6374,.7946,0;1.81,-.1904,0;-5.4766,1.8076,0;-4.7695,2.5147,0;2.8802,.9444,0;
Duplicates	ChEBI185443_s0_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185250-0000185499/ChEBI185443_s0_t1.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185250-0000185499/ChEBI185443_s0_t1.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185250-0000185499/ChEBI185443_s0_t1.sdf