CompChem-Database: compound details

CompChem-Database: details for selected entry

DB11385_t1 (9149)

Formula C₂₀H₁₈N₄O₅S₂

MW 458.51

InChIKey OYHLSEVJCKVJCW-QVUQFMIFNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 50

Number_Heavy_Atoms 31

Number_Rings 4

Number_Bonds 53

Rotat_Bonds 8

Unbranched_Chain 1

Chiral_Centers 3

ONatoms 9

HB_Donor 2

HB_Acceptor 5

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 0.31

logP 0.9675

PSA 187.55

MR 119.786

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -22.22959

PM7_Total_Energy_ev -5270.24568

PM7_Electronic_Energy_ev -44358.79542

PM7_Dipole_Debye 12.67544

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.724

PM7_LUMO_Energy_ev -2.426

PM7_COSMO_Area_square_ang 401.32

PM7_COSMO_Volue_cubic_ang 503.79

PM7_Electron_Affinity_ev 2.426

PM7_Ionization_Energy_ev 8.724

PM7_Energy_Gap_ev 6.298

PM7_Global_Hardness_ev 3.149

PM7_Global_Softness_ev 0.31756113051762463

PM7_Chemical_Potential_ev -5.575

PM7_Electronigativity_ev 5.575

PM7_Back_Donation_Energy_ev -0.78725

PM7_Electrophilicity_ev 4.9349992060971735

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

SMILES c1cc(sc1)CC(=O)N=C2C(=O)N3C2SCC(C3C(=O)[O-])C[n+]4ccc(cc4)C(=O)N

Canonical_SMILES OC(=O)[C@@H]1[C@@H](CS[C@H]2N1C(=O)/C/2=N/C(=O)Cc1cccs1)C[n+]1ccc(cc1)C(=O)N

InChI 1/C20H18N4O5S2/c21-17(26)11-3-5-23(6-4-11)9-12-10-31-19-15(18(27)24(19)16(12)20(28)29)22-14(25)8-13-2-1-7-30-13/h1-7,12,16,19H,8-10H2,(H2-,21,26,28,29)/f/h21H2

InChI_3D 1S/C20H18N4O5S2/c21-17(26)11-3-5-23(6-4-11)9-12-10-31-19-15(18(27)24(19)16(12)20(28)29)22-14(25)8-13-2-1-7-30-13/h1-7,12,16,19H,8-10H2,(H2-,21,26,28,29)/p+1/b22-15-/t12-,16+,19-/m1/s1

AuxInfo 1/2/N:1,2,3,4,5,6,7,19,20,16,8,11,9,15,17,10,13,12,18,14,23,24,21,22,29,27,26,25,28,30,31/E:(3,4)(5,6)(28,29)/F:m/E:m/CRV:23+1,29-1/rA:49cCCCCCCCCCCCCCCCCCCCCN+NNNOOOO-OSSHHHHHHHHHHHHHHHHHH/rB:s1;;;d3;s4;d1;s3d4;d2;;s10;;s8;s10;;s11;s12;s17;s9s15;s11;s5d6s20;s10s12s18;s13;s15w17;d14;d12;d13;s14;d15;s7s9;s16s18;s1;s2;s3;s4;s5;s6;s7;s10;s11;s16;s16;s18;s19;s19;s20;s20;s23;s23;/rC:-7.2755,3.6043,0;-6.8195,2.7126,0;4.3487,-.1186,0;4.0492,1.5903,0;3.3585,-.2921,0;3.0591,1.4168,0;-6.5675,4.3105,0;4.6889,.8217,0;-5.8301,2.8683,0;-.8716,-.4998,0;;-2.7429,.0003,0;5.6739,.9943,0;-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;6.0169,1.9337,0;-3.45,1.7129,0;-2.4998,-1.0904,0;-3.45,-.7068,0;6.3159,.2276,0;-1.1742,-2.2052,0;-4.6748,.4882,0;-5.674,3.8607,0;-.8713,1.5112,0;-7.7693,3.6825,0;-7.0465,2.2671,0;4.6702,-.5015,0;4.2214,2.0597,0;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;5.6959,2.317,0;6.5094,2.02,0;

Duplicates DB11385_t1

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011250-0000011499/DB11385_t1.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011250-0000011499/DB11385_t1.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011250-0000011499/DB11385_t1.sdf

Formula	C₂₀H₁₈N₄O₅S₂
MW	458.51
InChIKey	OYHLSEVJCKVJCW-QVUQFMIFNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	50
Number_Heavy_Atoms	31
Number_Rings	4
Number_Bonds	53
Rotat_Bonds	8
Unbranched_Chain	1
Chiral_Centers	3
ONatoms	9
HB_Donor	2
HB_Acceptor	5
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	0.31
logP	0.9675
PSA	187.55
MR	119.786
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-22.22959
PM7_Total_Energy_ev	-5270.24568
PM7_Electronic_Energy_ev	-44358.79542
PM7_Dipole_Debye	12.67544
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.724
PM7_LUMO_Energy_ev	-2.426
PM7_COSMO_Area_square_ang	401.32
PM7_COSMO_Volue_cubic_ang	503.79
PM7_Electron_Affinity_ev	2.426
PM7_Ionization_Energy_ev	8.724
PM7_Energy_Gap_ev	6.298
PM7_Global_Hardness_ev	3.149
PM7_Global_Softness_ev	0.31756113051762463
PM7_Chemical_Potential_ev	-5.575
PM7_Electronigativity_ev	5.575
PM7_Back_Donation_Energy_ev	-0.78725
PM7_Electrophilicity_ev	4.9349992060971735
OPENEYE_Name	(2~{S},3~{S},6~{R},7~{Z})-3-[(4-carbamoylpyridin-1-ium-1-yl)methyl]-8-oxo-7-[2-(2-thienyl)acetyl]imino-5-thia-1-azabicyclo[4.2.0]octane-2-carboxylate
SMILES	c1cc(sc1)CC(=O)N=C2C(=O)N3C2SCC(C3C(=O)[O-])C[n+]4ccc(cc4)C(=O)N
Canonical_SMILES	OC(=O)[C@@H]1[C@@H](CS[C@H]2N1C(=O)/C/2=N/C(=O)Cc1cccs1)C[n+]1ccc(cc1)C(=O)N
InChI	1/C20H18N4O5S2/c21-17(26)11-3-5-23(6-4-11)9-12-10-31-19-15(18(27)24(19)16(12)20(28)29)22-14(25)8-13-2-1-7-30-13/h1-7,12,16,19H,8-10H2,(H2-,21,26,28,29)/f/h21H2
InChI_3D	1S/C20H18N4O5S2/c21-17(26)11-3-5-23(6-4-11)9-12-10-31-19-15(18(27)24(19)16(12)20(28)29)22-14(25)8-13-2-1-7-30-13/h1-7,12,16,19H,8-10H2,(H2-,21,26,28,29)/p+1/b22-15-/t12-,16+,19-/m1/s1
AuxInfo	1/2/N:1,2,3,4,5,6,7,19,20,16,8,11,9,15,17,10,13,12,18,14,23,24,21,22,29,27,26,25,28,30,31/E:(3,4)(5,6)(28,29)/F:m/E:m/CRV:23+1,29-1/rA:49cCCCCCCCCCCCCCCCCCCCCN+NNNOOOO-OSSHHHHHHHHHHHHHHHHHH/rB:s1;;;d3;s4;d1;s3d4;d2;;s10;;s8;s10;;s11;s12;s17;s9s15;s11;s5d6s20;s10s12s18;s13;s15w17;d14;d12;d13;s14;d15;s7s9;s16s18;s1;s2;s3;s4;s5;s6;s7;s10;s11;s16;s16;s18;s19;s19;s20;s20;s23;s23;/rC:-7.2755,3.6043,0;-6.8195,2.7126,0;4.3487,-.1186,0;4.0492,1.5903,0;3.3585,-.2921,0;3.0591,1.4168,0;-6.5675,4.3105,0;4.6889,.8217,0;-5.8301,2.8683,0;-.8716,-.4998,0;;-2.7429,.0003,0;5.6739,.9943,0;-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;6.0169,1.9337,0;-3.45,1.7129,0;-2.4998,-1.0904,0;-3.45,-.7068,0;6.3159,.2276,0;-1.1742,-2.2052,0;-4.6748,.4882,0;-5.674,3.8607,0;-.8713,1.5112,0;-7.7693,3.6825,0;-7.0465,2.2671,0;4.6702,-.5015,0;4.2214,2.0597,0;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;5.6959,2.317,0;6.5094,2.02,0;
Duplicates	DB11385_t1
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011250-0000011499/DB11385_t1.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011250-0000011499/DB11385_t1.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011250-0000011499/DB11385_t1.sdf