CompChem-Database: compound details

CompChem-Database: details for selected entry

DB11592_t0 (9310)

Formula C₂₁H₁₆N₄O₈S₂

MW 516.5

InChIKey LHNIIDJCEODSHA-VOBGIRPBNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 53

Number_Heavy_Atoms 35

Number_Rings 4

Number_Bonds 56

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 12

HB_Donor 2

HB_Acceptor 8

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 12

Lipinski_Violations 2

XLogP3 0

XLogP -1.07

logP 3.717

PSA 239.57

MR 131.317

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -41.51523

PM7_Total_Energy_ev -6248.01899

PM7_Electronic_Energy_ev -52035.43447

PM7_Dipole_Debye 5.82414

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.34

PM7_LUMO_Energy_ev -2.035

PM7_COSMO_Area_square_ang 448.39

PM7_COSMO_Volue_cubic_ang 550.08

PM7_Electron_Affinity_ev 2.035

PM7_Ionization_Energy_ev 9.34

PM7_Energy_Gap_ev 7.305

PM7_Global_Hardness_ev 3.6525

PM7_Global_Softness_ev 0.2737850787132101

PM7_Chemical_Potential_ev -5.6875

PM7_Electronigativity_ev 5.6875

PM7_Back_Donation_Energy_ev -0.913125

PM7_Electrophilicity_ev 4.4281528062970565

OPENEYE_Name (6~{R},7~{R})-3-[(~{E})-2-(2,4-dinitrophenyl)vinyl]-8-oxo-7-[[2-(2-thienyl)acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

SMILES c1cc(sc1)CC(=O)NC2C(=O)N3C2SCC(=C3C(=O)O)C=Cc4ccc(cc4[N+](=O)[O-])[N+](=O)[O-]

Canonical_SMILES O=C(N[C@@H]1C(=O)N2[C@@H]1SCC(=C2C(=O)O)/C=C/c1ccc(cc1[N](=O)O)[N](=O)O)Cc1cccs1

InChI 1/C21H16N4O8S2/c26-16(9-14-2-1-7-34-14)22-17-19(27)23-18(21(28)29)12(10-35-20(17)23)4-3-11-5-6-13(24(30)31)8-15(11)25(32)33/h1-8,17,20H,9-10H2,(H,22,26)(H,28,29)/f/h22,28H

InChI_3D 1S/C21H18N4O8S2/c26-16(9-14-2-1-7-34-14)22-17-19(27)23-18(21(28)29)12(10-35-20(17)23)4-3-11-5-6-13(24(30)31)8-15(11)25(32)33/h1-8,17,20H,9-10H2,(H,22,26)(H,28,29)(H,30,31)(H,32,33)/b4-3+/t17-,20-/m1/s1

AuxInfo 1/1/N:1,4,14,15,2,3,6,5,21,18,7,11,8,10,9,17,19,12,13,20,16,23,22,24,25,30,28,29,33,26,31,27,32,34,35/E:(28,29)(30,31)(32,33)/F:1,4,14,15,2,3,6,5,21,18,7,11,8,10,9,17,19,12,13,20,16,23,22,24,25,30,28,33,29,26,31,27,32,34,35/E:(30,31)(32,33)/CRV:24.5,25.5/rA:51cCCCCCCCCCCCCCCCCCCCCCNNN+N+O-O-OOOOOOSSHHHHHHHHHHHHHHHH/rB:;d2;s1;;d1;s2;s3d5;s5d7;d4;;d11;;s7;s11w14;s12;;s11;s13;s19;s10s17;s12s13s20;s17s19;s8;s9;s24;s25;d13;d16;d17;d24;d25;s16;s6s10;s18s20;s1;s2;s3;s4;s5;s6;s14;s15;s18;s18;s19;s20;s21;s21;s23;s33;/rC:-7.7853,2.3734,0;2.5928,-1.5091,0;3.4581,-2.0105,0;-6.8324,2.6815,0;4.3323,-.5117,0;-7.7841,1.3734,0;2.5973,-.504,0;4.3278,-1.5169,0;3.4671,-.0001,0;-6.2429,1.8718,0;;-.8716,-.4998,0;-2.7429,.0003,0;1.732,-.0026,0;.8653,-.5013,0;-.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;-1.7375,.0003,0;-3.7429,1.0058,0;5.1908,-2.022,0;3.4715,.9998,0;6.0598,-1.5272,0;2.6078,1.5037,0;-3.45,-.7068,0;-1.7399,-1.9985,0;-3.7429,2.7379,0;5.1849,-3.022,0;4.3398,1.496,0;-.0079,-2.0011,0;-6.8342,1.0597,0;-.8713,1.5112,0;-8.1898,2.6673,0;2.159,-1.7578,0;3.4558,-2.5105,0;-6.6778,3.157,0;4.7672,-.2649,0;-8.1892,1.0803,0;1.7328,.4974,0;.8645,-1.0013,0;.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;-3.9929,.5728,0;-.0087,-2.5011,0;

Duplicates DB11592_t0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11592_t0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11592_t0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11592_t0.sdf

Formula	C₂₁H₁₆N₄O₈S₂
MW	516.5
InChIKey	LHNIIDJCEODSHA-VOBGIRPBNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	53
Number_Heavy_Atoms	35
Number_Rings	4
Number_Bonds	56
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	12
HB_Donor	2
HB_Acceptor	8
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	12
Lipinski_Violations	2
XLogP3	0
XLogP	-1.07
logP	3.717
PSA	239.57
MR	131.317
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-41.51523
PM7_Total_Energy_ev	-6248.01899
PM7_Electronic_Energy_ev	-52035.43447
PM7_Dipole_Debye	5.82414
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.34
PM7_LUMO_Energy_ev	-2.035
PM7_COSMO_Area_square_ang	448.39
PM7_COSMO_Volue_cubic_ang	550.08
PM7_Electron_Affinity_ev	2.035
PM7_Ionization_Energy_ev	9.34
PM7_Energy_Gap_ev	7.305
PM7_Global_Hardness_ev	3.6525
PM7_Global_Softness_ev	0.2737850787132101
PM7_Chemical_Potential_ev	-5.6875
PM7_Electronigativity_ev	5.6875
PM7_Back_Donation_Energy_ev	-0.913125
PM7_Electrophilicity_ev	4.4281528062970565
OPENEYE_Name	(6~{R},7~{R})-3-[(~{E})-2-(2,4-dinitrophenyl)vinyl]-8-oxo-7-[[2-(2-thienyl)acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
SMILES	c1cc(sc1)CC(=O)NC2C(=O)N3C2SCC(=C3C(=O)O)C=Cc4ccc(cc4[N+](=O)[O-])[N+](=O)[O-]
Canonical_SMILES	O=C(N[C@@H]1C(=O)N2[C@@H]1SCC(=C2C(=O)O)/C=C/c1ccc(cc1[N](=O)O)[N](=O)O)Cc1cccs1
InChI	1/C21H16N4O8S2/c26-16(9-14-2-1-7-34-14)22-17-19(27)23-18(21(28)29)12(10-35-20(17)23)4-3-11-5-6-13(24(30)31)8-15(11)25(32)33/h1-8,17,20H,9-10H2,(H,22,26)(H,28,29)/f/h22,28H
InChI_3D	1S/C21H18N4O8S2/c26-16(9-14-2-1-7-34-14)22-17-19(27)23-18(21(28)29)12(10-35-20(17)23)4-3-11-5-6-13(24(30)31)8-15(11)25(32)33/h1-8,17,20H,9-10H2,(H,22,26)(H,28,29)(H,30,31)(H,32,33)/b4-3+/t17-,20-/m1/s1
AuxInfo	1/1/N:1,4,14,15,2,3,6,5,21,18,7,11,8,10,9,17,19,12,13,20,16,23,22,24,25,30,28,29,33,26,31,27,32,34,35/E:(28,29)(30,31)(32,33)/F:1,4,14,15,2,3,6,5,21,18,7,11,8,10,9,17,19,12,13,20,16,23,22,24,25,30,28,33,29,26,31,27,32,34,35/E:(30,31)(32,33)/CRV:24.5,25.5/rA:51cCCCCCCCCCCCCCCCCCCCCCNNN+N+O-O-OOOOOOSSHHHHHHHHHHHHHHHH/rB:;d2;s1;;d1;s2;s3d5;s5d7;d4;;d11;;s7;s11w14;s12;;s11;s13;s19;s10s17;s12s13s20;s17s19;s8;s9;s24;s25;d13;d16;d17;d24;d25;s16;s6s10;s18s20;s1;s2;s3;s4;s5;s6;s14;s15;s18;s18;s19;s20;s21;s21;s23;s33;/rC:-7.7853,2.3734,0;2.5928,-1.5091,0;3.4581,-2.0105,0;-6.8324,2.6815,0;4.3323,-.5117,0;-7.7841,1.3734,0;2.5973,-.504,0;4.3278,-1.5169,0;3.4671,-.0001,0;-6.2429,1.8718,0;;-.8716,-.4998,0;-2.7429,.0003,0;1.732,-.0026,0;.8653,-.5013,0;-.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;-1.7375,.0003,0;-3.7429,1.0058,0;5.1908,-2.022,0;3.4715,.9998,0;6.0598,-1.5272,0;2.6078,1.5037,0;-3.45,-.7068,0;-1.7399,-1.9985,0;-3.7429,2.7379,0;5.1849,-3.022,0;4.3398,1.496,0;-.0079,-2.0011,0;-6.8342,1.0597,0;-.8713,1.5112,0;-8.1898,2.6673,0;2.159,-1.7578,0;3.4558,-2.5105,0;-6.6778,3.157,0;4.7672,-.2649,0;-8.1892,1.0803,0;1.7328,.4974,0;.8645,-1.0013,0;.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;-3.9929,.5728,0;-.0087,-2.5011,0;
Duplicates	DB11592_t0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11592_t0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11592_t0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11592_t0.sdf