CompChem-Database: compound details

CompChem-Database: details for selected entry

DB13778_t1 (11565)

Formula C₁₈H₁₄Cl₂N₅O₅S₃

MW 547.43

InChIKey ZNLAYVIXELSKQH-MOUDTKLENA-M

Entry_Date 2023-09-01

Net_Charge -1

Number_Atoms 48

Number_Heavy_Atoms 33

Number_Rings 4

Number_Bonds 51

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 3

ONatoms 10

HB_Donor 1

HB_Acceptor 7

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 10

Lipinski_Violations 1

XLogP3 0

XLogP 1.72

logP 1.9973

PSA 213.66

MR 130.953

ABS 0.56

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -80.98272

PM7_Total_Energy_ev -5869.74376

PM7_Electronic_Energy_ev -50970.20249

PM7_Dipole_Debye 12.89209

PM7_Point_Group C1

PM7_HOMO_Energy_ev -5.715

PM7_LUMO_Energy_ev 0.721

PM7_COSMO_Area_square_ang 421.45

PM7_COSMO_Volue_cubic_ang 558.73

PM7_Electron_Affinity_ev -0.721

PM7_Ionization_Energy_ev 5.715

PM7_Energy_Gap_ev 6.436

PM7_Global_Hardness_ev 3.218

PM7_Global_Softness_ev 0.3107520198881293

PM7_Chemical_Potential_ev -2.497

PM7_Electronigativity_ev 2.497

PM7_Back_Donation_Energy_ev -0.8045

PM7_Electrophilicity_ev 0.9687708203853325

OPENEYE_Name (2~{S},3~{S},6~{R},7~{Z})-7-[2-(3,5-dichloro-4-oxo-1-pyridyl)acetyl]imino-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-2-carboxylate

SMILES c1(nnc(s1)SCC2C(N3C(=O)C(=NC(=O)Cn4cc(c(=O)c(c4)Cl)Cl)C3SC2)C(=O)[O-])C

Canonical_SMILES Cc1nnc(s1)SC[C@@H]1CS[C@H]2N([C@@H]1C(=O)O)C(=O)/C/2=N/C(=O)Cn1cc(Cl)c(=O)c(c1)Cl

InChI 1/C18H15Cl2N5O5S3/c1-7-22-23-18(33-7)32-6-8-5-31-16-12(15(28)25(16)13(8)17(29)30)21-11(26)4-24-2-9(19)14(27)10(20)3-24/h2-3,8,13,16H,4-6H2,1H3,(H,29,30)/p-1/fC18H14Cl2N5O5S3/q-1

InChI_3D 1S/C18H15Cl2N5O5S3/c1-7-22-23-18(33-7)32-6-8-5-31-16-12(15(28)25(16)13(8)17(29)30)21-11(26)4-24-2-9(19)14(27)10(20)3-24/h2-3,8,13,16H,4-6H2,1H3,(H,29,30)/b21-12-/t8-,13-,16+/m0/s1

AuxInfo 1/1/N:16,3,4,18,13,17,1,8,5,6,12,14,7,9,10,15,11,2,32,33,23,19,20,21,22,27,24,25,26,28,30,31,29/E:(2,3)(9,10)(19,20)(29,30)/F:m/E:m/rA:47cCCCCCCCCCCCCCCCCCCNNNNNOOOOO-SSSClClHHHHHHHHHHHHHH/rB:;;;d3;d4;;s7;s5s6;;s7;;s8;s10;s14;s1;s8;s12;d1;d2s19;s3s4s18;s7s10s15;s12w14;d9;d10;d11;d12;s11;s1s2;s13s15;s2s17;s5;s6;s3;s4;s7;s8;s13;s13;s15;s16;s16;s16;s17;s17;s18;s18;/rC:4.7231,-1.1524,0;3.3507,-.292,0;-5.5757,3.8407,0;-6.8026,2.6139,0;-6.2865,4.5515,0;-7.5133,3.3247,0;-.8716,-.4998,0;;-7.2517,4.2899,0;-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;5.6927,-1.3971,0;1.7237,.3021,0;-5.123,2.1612,0;3.9534,-1.7932,0;3.1048,-1.2613,0;-5.8301,2.8683,0;-1.7375,.0003,0;-3.45,1.7129,0;-7.9588,4.997,0;-3.45,-.7068,0;-2.4998,-1.0904,0;-4.6748,.4882,0;-1.1742,-2.2052,0;4.3485,-.2203,0;-.8713,1.5112,0;2.7087,.4747,0;-6.0291,5.5178,0;-8.4796,3.0673,0;-5.0932,3.9715,0;-6.9334,2.1313,0;-.551,-.8835,0;.1701,-.4702,0;.1718,1.4751,0;.4924,.9183,0;-1.8679,1.4885,0;5.8151,-.9123,0;5.5704,-1.8819,0;6.1775,-1.5194,0;1.6374,.7946,0;1.81,-.1904,0;-5.4766,1.8076,0;-4.7695,2.5147,0;

Duplicates DB13778_t1

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13778_t1.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13778_t1.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13778_t1.sdf

Formula	C₁₈H₁₄Cl₂N₅O₅S₃
MW	547.43
InChIKey	ZNLAYVIXELSKQH-MOUDTKLENA-M
Entry_Date	2023-09-01
Net_Charge	-1
Number_Atoms	48
Number_Heavy_Atoms	33
Number_Rings	4
Number_Bonds	51
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	3
ONatoms	10
HB_Donor	1
HB_Acceptor	7
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	10
Lipinski_Violations	1
XLogP3	0
XLogP	1.72
logP	1.9973
PSA	213.66
MR	130.953
ABS	0.56
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-80.98272
PM7_Total_Energy_ev	-5869.74376
PM7_Electronic_Energy_ev	-50970.20249
PM7_Dipole_Debye	12.89209
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-5.715
PM7_LUMO_Energy_ev	0.721
PM7_COSMO_Area_square_ang	421.45
PM7_COSMO_Volue_cubic_ang	558.73
PM7_Electron_Affinity_ev	-0.721
PM7_Ionization_Energy_ev	5.715
PM7_Energy_Gap_ev	6.436
PM7_Global_Hardness_ev	3.218
PM7_Global_Softness_ev	0.3107520198881293
PM7_Chemical_Potential_ev	-2.497
PM7_Electronigativity_ev	2.497
PM7_Back_Donation_Energy_ev	-0.8045
PM7_Electrophilicity_ev	0.9687708203853325
OPENEYE_Name	(2~{S},3~{S},6~{R},7~{Z})-7-[2-(3,5-dichloro-4-oxo-1-pyridyl)acetyl]imino-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-2-carboxylate
SMILES	c1(nnc(s1)SCC2C(N3C(=O)C(=NC(=O)Cn4cc(c(=O)c(c4)Cl)Cl)C3SC2)C(=O)[O-])C
Canonical_SMILES	Cc1nnc(s1)SC[C@@H]1CS[C@H]2N([C@@H]1C(=O)O)C(=O)/C/2=N/C(=O)Cn1cc(Cl)c(=O)c(c1)Cl
InChI	1/C18H15Cl2N5O5S3/c1-7-22-23-18(33-7)32-6-8-5-31-16-12(15(28)25(16)13(8)17(29)30)21-11(26)4-24-2-9(19)14(27)10(20)3-24/h2-3,8,13,16H,4-6H2,1H3,(H,29,30)/p-1/fC18H14Cl2N5O5S3/q-1
InChI_3D	1S/C18H15Cl2N5O5S3/c1-7-22-23-18(33-7)32-6-8-5-31-16-12(15(28)25(16)13(8)17(29)30)21-11(26)4-24-2-9(19)14(27)10(20)3-24/h2-3,8,13,16H,4-6H2,1H3,(H,29,30)/b21-12-/t8-,13-,16+/m0/s1
AuxInfo	1/1/N:16,3,4,18,13,17,1,8,5,6,12,14,7,9,10,15,11,2,32,33,23,19,20,21,22,27,24,25,26,28,30,31,29/E:(2,3)(9,10)(19,20)(29,30)/F:m/E:m/rA:47cCCCCCCCCCCCCCCCCCCNNNNNOOOOO-SSSClClHHHHHHHHHHHHHH/rB:;;;d3;d4;;s7;s5s6;;s7;;s8;s10;s14;s1;s8;s12;d1;d2s19;s3s4s18;s7s10s15;s12w14;d9;d10;d11;d12;s11;s1s2;s13s15;s2s17;s5;s6;s3;s4;s7;s8;s13;s13;s15;s16;s16;s16;s17;s17;s18;s18;/rC:4.7231,-1.1524,0;3.3507,-.292,0;-5.5757,3.8407,0;-6.8026,2.6139,0;-6.2865,4.5515,0;-7.5133,3.3247,0;-.8716,-.4998,0;;-7.2517,4.2899,0;-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;5.6927,-1.3971,0;1.7237,.3021,0;-5.123,2.1612,0;3.9534,-1.7932,0;3.1048,-1.2613,0;-5.8301,2.8683,0;-1.7375,.0003,0;-3.45,1.7129,0;-7.9588,4.997,0;-3.45,-.7068,0;-2.4998,-1.0904,0;-4.6748,.4882,0;-1.1742,-2.2052,0;4.3485,-.2203,0;-.8713,1.5112,0;2.7087,.4747,0;-6.0291,5.5178,0;-8.4796,3.0673,0;-5.0932,3.9715,0;-6.9334,2.1313,0;-.551,-.8835,0;.1701,-.4702,0;.1718,1.4751,0;.4924,.9183,0;-1.8679,1.4885,0;5.8151,-.9123,0;5.5704,-1.8819,0;6.1775,-1.5194,0;1.6374,.7946,0;1.81,-.1904,0;-5.4766,1.8076,0;-4.7695,2.5147,0;
Duplicates	DB13778_t1
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13778_t1.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13778_t1.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13778_t1.sdf