CompChem-Database: compound details

CompChem-Database: details for selected entry

DB11385_t0 (9148)

Formula C₂₀H₁₈N₄O₅S₂

MW 458.51

InChIKey FMZXNVLFJHCSAF-NRMKOEJHNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 50

Number_Heavy_Atoms 31

Number_Rings 4

Number_Bonds 53

Rotat_Bonds 9

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 9

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 0.17

logP 1.1449

PSA 187.22

MR 118.428

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -42.61688

PM7_Total_Energy_ev -5271.17086

PM7_Electronic_Energy_ev -43315.6524

PM7_Dipole_Debye 17.52362

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.557

PM7_LUMO_Energy_ev -2.895

PM7_COSMO_Area_square_ang 416.94

PM7_COSMO_Volue_cubic_ang 505.11

PM7_Electron_Affinity_ev 2.895

PM7_Ionization_Energy_ev 8.557

PM7_Energy_Gap_ev 5.662

PM7_Global_Hardness_ev 2.831

PM7_Global_Softness_ev 0.35323207347227126

PM7_Chemical_Potential_ev -5.726

PM7_Electronigativity_ev 5.726

PM7_Back_Donation_Energy_ev -0.70775

PM7_Electrophilicity_ev 5.790723419286471

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

SMILES c1cc(sc1)CC(=O)NC2C(=O)N3C2SCC(=C3C(=O)[O-])C[n+]4ccc(cc4)C(=O)N

Canonical_SMILES O=C(N[C@@H]1C(=O)N2[C@@H]1SCC(=C2C(=O)O)C[n+]1ccc(cc1)C(=O)N)Cc1cccs1

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/h1-7,15,19H,8-10H2,(H3-,21,22,25,26,28,29)/f/h22H,21H2

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/h1-7,15,19H,8-10H2,(H3-,21,22,25,26,28,29)/p+1/t15-,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+1,28-1/rA:49cCCCCCCCCCCCCCCCCCCCCN+NNNO-OOOOSSHHHHHHHHHHHHHHHHHH/rB:s1;;;d3;s4;d1;s3d4;d2;;d10;;s8;s10;;s11;s12;s17;s9s15;s11;s5d6s20;s10s12s18;s13;s15s17;s14;d12;d13;d14;d15;s7s9;s16s18;s1;s2;s3;s4;s5;s6;s7;s16;s16;s17;s18;s19;s19;s20;s20;s23;s23;s24;/rC:-7.7853,2.3734,0;-6.8324,2.6815,0;2.6047,-2.5117,0;3.4745,-1.0105,0;1.7349,-2.0078,0;2.6047,-.5065,0;-7.7841,1.3734,0;3.4701,-2.0105,0;-6.2429,1.8718,0;-.8716,-.4998,0;;-2.7429,.0003,0;4.3353,-2.5118,0;-.8731,-1.4998,0;-4.2429,1.8718,0;.0001,1.0055,0;-2.7429,1.0058,0;-1.7374,1.0058,0;-5.2429,1.8718,0;.8653,-.5013,0;1.7305,-1.0026,0;-1.7375,.0003,0;5.2021,-2.0131,0;-3.7429,1.0058,0;-.0079,-2.0011,0;-3.45,-.7068,0;4.3338,-3.5118,0;-1.7399,-1.9985,0;-3.7429,2.7379,0;-6.8342,1.0597,0;-.8713,1.5112,0;-8.1898,2.6673,0;-6.6778,3.157,0;2.6047,-3.0117,0;3.9082,-.7618,0;1.3023,-2.2584,0;2.607,-.0065,0;-8.1892,1.0803,0;.1718,1.4751,0;.4924,.9183,0;-2.7429,1.5058,0;-1.8679,1.4885,0;-5.2429,1.3718,0;-5.2429,2.3718,0;1.1159,-.0687,0;.6146,-.9339,0;5.2029,-1.5131,0;5.6347,-2.2638,0;-3.9929,.5728,0;

Duplicates DB11385_t0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011250-0000011499/DB11385_t0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011250-0000011499/DB11385_t0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011250-0000011499/DB11385_t0.sdf

Formula	C₂₀H₁₈N₄O₅S₂
MW	458.51
InChIKey	FMZXNVLFJHCSAF-NRMKOEJHNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	50
Number_Heavy_Atoms	31
Number_Rings	4
Number_Bonds	53
Rotat_Bonds	9
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	9
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	0.17
logP	1.1449
PSA	187.22
MR	118.428
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-42.61688
PM7_Total_Energy_ev	-5271.17086
PM7_Electronic_Energy_ev	-43315.6524
PM7_Dipole_Debye	17.52362
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.557
PM7_LUMO_Energy_ev	-2.895
PM7_COSMO_Area_square_ang	416.94
PM7_COSMO_Volue_cubic_ang	505.11
PM7_Electron_Affinity_ev	2.895
PM7_Ionization_Energy_ev	8.557
PM7_Energy_Gap_ev	5.662
PM7_Global_Hardness_ev	2.831
PM7_Global_Softness_ev	0.35323207347227126
PM7_Chemical_Potential_ev	-5.726
PM7_Electronigativity_ev	5.726
PM7_Back_Donation_Energy_ev	-0.70775
PM7_Electrophilicity_ev	5.790723419286471
OPENEYE_Name	(6~{R},7~{R})-3-[(4-carbamoylpyridin-1-ium-1-yl)methyl]-8-oxo-7-[[2-(2-thienyl)acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
SMILES	c1cc(sc1)CC(=O)NC2C(=O)N3C2SCC(=C3C(=O)[O-])C[n+]4ccc(cc4)C(=O)N
Canonical_SMILES	O=C(N[C@@H]1C(=O)N2[C@@H]1SCC(=C2C(=O)O)C[n+]1ccc(cc1)C(=O)N)Cc1cccs1
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/h1-7,15,19H,8-10H2,(H3-,21,22,25,26,28,29)/f/h22H,21H2
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/h1-7,15,19H,8-10H2,(H3-,21,22,25,26,28,29)/p+1/t15-,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+1,28-1/rA:49cCCCCCCCCCCCCCCCCCCCCN+NNNO-OOOOSSHHHHHHHHHHHHHHHHHH/rB:s1;;;d3;s4;d1;s3d4;d2;;d10;;s8;s10;;s11;s12;s17;s9s15;s11;s5d6s20;s10s12s18;s13;s15s17;s14;d12;d13;d14;d15;s7s9;s16s18;s1;s2;s3;s4;s5;s6;s7;s16;s16;s17;s18;s19;s19;s20;s20;s23;s23;s24;/rC:-7.7853,2.3734,0;-6.8324,2.6815,0;2.6047,-2.5117,0;3.4745,-1.0105,0;1.7349,-2.0078,0;2.6047,-.5065,0;-7.7841,1.3734,0;3.4701,-2.0105,0;-6.2429,1.8718,0;-.8716,-.4998,0;;-2.7429,.0003,0;4.3353,-2.5118,0;-.8731,-1.4998,0;-4.2429,1.8718,0;.0001,1.0055,0;-2.7429,1.0058,0;-1.7374,1.0058,0;-5.2429,1.8718,0;.8653,-.5013,0;1.7305,-1.0026,0;-1.7375,.0003,0;5.2021,-2.0131,0;-3.7429,1.0058,0;-.0079,-2.0011,0;-3.45,-.7068,0;4.3338,-3.5118,0;-1.7399,-1.9985,0;-3.7429,2.7379,0;-6.8342,1.0597,0;-.8713,1.5112,0;-8.1898,2.6673,0;-6.6778,3.157,0;2.6047,-3.0117,0;3.9082,-.7618,0;1.3023,-2.2584,0;2.607,-.0065,0;-8.1892,1.0803,0;.1718,1.4751,0;.4924,.9183,0;-2.7429,1.5058,0;-1.8679,1.4885,0;-5.2429,1.3718,0;-5.2429,2.3718,0;1.1159,-.0687,0;.6146,-.9339,0;5.2029,-1.5131,0;5.6347,-2.2638,0;-3.9929,.5728,0;
Duplicates	DB11385_t0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011250-0000011499/DB11385_t0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011250-0000011499/DB11385_t0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011250-0000011499/DB11385_t0.sdf