CompChem-Database: compound details

CompChem-Database: details for selected entry

DB14733_t0 (11997)

Formula C₂₆H₂₆N₈O₁₁S₂

MW 690.66

InChIKey HFTSMHTWUFCYMJ-XDZDWVBUNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 73

Number_Heavy_Atoms 47

Number_Rings 6

Number_Bonds 78

Rotat_Bonds 13

Unbranched_Chain 2

Chiral_Centers 3

ONatoms 19

HB_Donor 4

HB_Acceptor 10

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 9

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 19

Lipinski_Violations 2

XLogP3 0

XLogP -1.44

logP 0.2474

PSA 317.84

MR 170.749

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -223.34902

PM7_Total_Energy_ev -8631.38202

PM7_Electronic_Energy_ev -81645.76137

PM7_Dipole_Debye 2.16139

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.064

PM7_LUMO_Energy_ev -1.242

PM7_COSMO_Area_square_ang 614.77

PM7_COSMO_Volue_cubic_ang 730.99

PM7_Electron_Affinity_ev 1.242

PM7_Ionization_Energy_ev 9.064

PM7_Energy_Gap_ev 7.822

PM7_Global_Hardness_ev 3.911

PM7_Global_Softness_ev 0.25568908207619534

PM7_Chemical_Potential_ev -5.153

PM7_Electronigativity_ev 5.153

PM7_Back_Donation_Energy_ev -0.97775

PM7_Electrophilicity_ev 3.394708386601892

OPENEYE_Name (6~{R},7~{R})-7-[[(2~{Z})-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-hydroxyimino-acetyl]amino]-3-[(~{E})-[1-[(3~{R})-1-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxycarbonyl]pyrrolidin-3-yl]-2-oxo-pyrrolidin-3-ylidene]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

SMILES c1(nc(sn1)N)C(=NO)C(=O)NC2C(=O)N3C2SCC(=C3C(=O)O)C=C4C(=O)N(CC4)C5CCN(C5)C(=O)OCc6c(oc(=O)o6)C

Canonical_SMILES O/N=C(/c1nsc(n1)N)C(=O)N[C@@H]1C(=O)N2[C@@H]1SCC(=C2C(=O)O)/C=C/1CCN(C1=O)[C@@H]1CCN(C1)C(=O)OCc1oc(=O)oc1C

InChI 1/C26H26N8O11S2/c1-10-14(45-26(41)44-10)8-43-25(40)32-4-3-13(7-32)33-5-2-11(20(33)36)6-12-9-46-22-16(21(37)34(22)17(12)23(38)39)28-19(35)15(30-42)18-29-24(27)47-31-18/h6,13,16,22,42H,2-5,7-9H2,1H3,(H,28,35)(H,38,39)(H2,27,29,31)/f/h28,38H,27H2

InChI_3D 1S/C26H26N8O11S2/c1-10-14(45-26(41)44-10)8-43-25(40)32-4-3-13(7-32)33-5-2-11(20(33)36)6-12-9-46-22-16(21(37)34(22)17(12)23(38)39)28-19(35)15(30-42)18-29-24(27)47-31-18/h6,13,16,22,42H,2-5,7-9H2,1H3,(H,28,35)(H,38,39)(H2,27,29,31)/b11-6+,30-15-/t13-,16-,22-/m1/s1

AuxInfo 1/1/N:25,17,18,20,19,11,21,26,16,5,7,3,23,6,12,22,4,1,14,8,9,24,13,2,15,10,33,34,27,29,28,32,31,30,39,35,36,38,43,40,37,44,45,41,42,47,46/E:(38,39)/F:25,17,18,20,19,11,21,26,16,5,7,3,23,6,12,22,4,1,14,8,9,24,13,2,15,10,33,34,27,29,28,32,31,30,39,35,36,43,38,40,37,44,45,41,42,47,46/rA:73cCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNOOOOOOOOOOOSSHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d3;;d5;;s7;;;s3w7;s1;s4;s12;;s3;s7;;s17;s18;;s9;s18s21;s22;s5;s6;s1d2;d1;w12;s4s9s24;s8s19s23;s15s20s21;s2;s14s22;d8;d9;d10;d13;d14;d15;s5s10;s6s10;s13;s29;s15s26;s2s28;s16s24;s11;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s23;s24;s25;s25;s25;s26;s26;s33;s33;s34;s43;s44;/rC:-5.7429,2.7379,0;-6.9455,3.8197,0;;-.8716,-.4998,0;10.1295,3.4102,0;9.3914,2.7355,0;2.381,-.3786,0;2.4883,.6155,0;-2.7429,.0003,0;10.7979,1.9325,0;1.5142,-.8773,0;-5.2429,1.8718,0;-.8731,-1.4998,0;-4.2429,1.8718,0;6.7674,2.3965,0;.0001,1.0055,0;3.2958,-.7862,0;4.3812,3.4065,0;3.968,-.0436,0;5.3756,3.5114,0;5.0435,1.926,0;-2.7429,1.0058,0;4.1759,2.4263,0;-1.7374,1.0058,0;10.0188,4.4041,0;8.4123,2.9391,0;-6.739,2.8413,0;-5.3344,3.6523,0;-5.7429,1.0058,0;-1.7375,.0003,0;3.4662,.8267,0;5.7884,2.6001,0;-7.8598,4.225,0;-3.7429,1.0058,0;1.7451,1.2845,0;-3.45,-.7068,0;11.4716,1.1935,0;-1.7399,-1.9985,0;-3.7429,2.7379,0;7.0807,1.4469,0;10.9991,2.9137,0;9.7995,1.8223,0;-.0079,-2.0011,0;-5.2429,.1398,0;7.4332,3.1426,0;-6.0815,4.3239,0;-.8713,1.5112,0;1.5134,-1.3773,0;.1718,1.4751,0;.4924,.9183,0;3.6998,-1.0808,0;3.0454,-1.2189,0;3.8839,3.4578,0;4.3806,3.9065,0;4.3728,.2498,0;4.3018,-.4158,0;5.2706,4.0002,0;5.8505,3.6679,0;5.4157,1.5921,0;4.7501,1.5211,0;-2.7429,1.5058,0;3.7,2.5798,0;-1.8679,1.4885,0;10.5158,4.4594,0;9.5219,4.3488,0;9.9635,4.901,0;8.3105,2.4496,0;8.5141,3.4286,0;-7.9128,4.7221,0;-8.2638,3.9304,0;-3.9929,.5728,0;-.0087,-2.5011,0;-5.4929,-.2932,0;

Duplicates DB14733_t0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014500-0000014749/DB14733_t0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014500-0000014749/DB14733_t0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014500-0000014749/DB14733_t0.sdf

Formula	C₂₆H₂₆N₈O₁₁S₂
MW	690.66
InChIKey	HFTSMHTWUFCYMJ-XDZDWVBUNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	73
Number_Heavy_Atoms	47
Number_Rings	6
Number_Bonds	78
Rotat_Bonds	13
Unbranched_Chain	2
Chiral_Centers	3
ONatoms	19
HB_Donor	4
HB_Acceptor	10
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	9
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	19
Lipinski_Violations	2
XLogP3	0
XLogP	-1.44
logP	0.2474
PSA	317.84
MR	170.749
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-223.34902
PM7_Total_Energy_ev	-8631.38202
PM7_Electronic_Energy_ev	-81645.76137
PM7_Dipole_Debye	2.16139
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.064
PM7_LUMO_Energy_ev	-1.242
PM7_COSMO_Area_square_ang	614.77
PM7_COSMO_Volue_cubic_ang	730.99
PM7_Electron_Affinity_ev	1.242
PM7_Ionization_Energy_ev	9.064
PM7_Energy_Gap_ev	7.822
PM7_Global_Hardness_ev	3.911
PM7_Global_Softness_ev	0.25568908207619534
PM7_Chemical_Potential_ev	-5.153
PM7_Electronigativity_ev	5.153
PM7_Back_Donation_Energy_ev	-0.97775
PM7_Electrophilicity_ev	3.394708386601892
OPENEYE_Name	(6~{R},7~{R})-7-[[(2~{Z})-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-hydroxyimino-acetyl]amino]-3-[(~{E})-[1-[(3~{R})-1-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxycarbonyl]pyrrolidin-3-yl]-2-oxo-pyrrolidin-3-ylidene]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
SMILES	c1(nc(sn1)N)C(=NO)C(=O)NC2C(=O)N3C2SCC(=C3C(=O)O)C=C4C(=O)N(CC4)C5CCN(C5)C(=O)OCc6c(oc(=O)o6)C
Canonical_SMILES	O/N=C(/c1nsc(n1)N)C(=O)N[C@@H]1C(=O)N2[C@@H]1SCC(=C2C(=O)O)/C=C/1CCN(C1=O)[C@@H]1CCN(C1)C(=O)OCc1oc(=O)oc1C
InChI	1/C26H26N8O11S2/c1-10-14(45-26(41)44-10)8-43-25(40)32-4-3-13(7-32)33-5-2-11(20(33)36)6-12-9-46-22-16(21(37)34(22)17(12)23(38)39)28-19(35)15(30-42)18-29-24(27)47-31-18/h6,13,16,22,42H,2-5,7-9H2,1H3,(H,28,35)(H,38,39)(H2,27,29,31)/f/h28,38H,27H2
InChI_3D	1S/C26H26N8O11S2/c1-10-14(45-26(41)44-10)8-43-25(40)32-4-3-13(7-32)33-5-2-11(20(33)36)6-12-9-46-22-16(21(37)34(22)17(12)23(38)39)28-19(35)15(30-42)18-29-24(27)47-31-18/h6,13,16,22,42H,2-5,7-9H2,1H3,(H,28,35)(H,38,39)(H2,27,29,31)/b11-6+,30-15-/t13-,16-,22-/m1/s1
AuxInfo	1/1/N:25,17,18,20,19,11,21,26,16,5,7,3,23,6,12,22,4,1,14,8,9,24,13,2,15,10,33,34,27,29,28,32,31,30,39,35,36,38,43,40,37,44,45,41,42,47,46/E:(38,39)/F:25,17,18,20,19,11,21,26,16,5,7,3,23,6,12,22,4,1,14,8,9,24,13,2,15,10,33,34,27,29,28,32,31,30,39,35,36,43,38,40,37,44,45,41,42,47,46/rA:73cCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNOOOOOOOOOOOSSHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d3;;d5;;s7;;;s3w7;s1;s4;s12;;s3;s7;;s17;s18;;s9;s18s21;s22;s5;s6;s1d2;d1;w12;s4s9s24;s8s19s23;s15s20s21;s2;s14s22;d8;d9;d10;d13;d14;d15;s5s10;s6s10;s13;s29;s15s26;s2s28;s16s24;s11;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s23;s24;s25;s25;s25;s26;s26;s33;s33;s34;s43;s44;/rC:-5.7429,2.7379,0;-6.9455,3.8197,0;;-.8716,-.4998,0;10.1295,3.4102,0;9.3914,2.7355,0;2.381,-.3786,0;2.4883,.6155,0;-2.7429,.0003,0;10.7979,1.9325,0;1.5142,-.8773,0;-5.2429,1.8718,0;-.8731,-1.4998,0;-4.2429,1.8718,0;6.7674,2.3965,0;.0001,1.0055,0;3.2958,-.7862,0;4.3812,3.4065,0;3.968,-.0436,0;5.3756,3.5114,0;5.0435,1.926,0;-2.7429,1.0058,0;4.1759,2.4263,0;-1.7374,1.0058,0;10.0188,4.4041,0;8.4123,2.9391,0;-6.739,2.8413,0;-5.3344,3.6523,0;-5.7429,1.0058,0;-1.7375,.0003,0;3.4662,.8267,0;5.7884,2.6001,0;-7.8598,4.225,0;-3.7429,1.0058,0;1.7451,1.2845,0;-3.45,-.7068,0;11.4716,1.1935,0;-1.7399,-1.9985,0;-3.7429,2.7379,0;7.0807,1.4469,0;10.9991,2.9137,0;9.7995,1.8223,0;-.0079,-2.0011,0;-5.2429,.1398,0;7.4332,3.1426,0;-6.0815,4.3239,0;-.8713,1.5112,0;1.5134,-1.3773,0;.1718,1.4751,0;.4924,.9183,0;3.6998,-1.0808,0;3.0454,-1.2189,0;3.8839,3.4578,0;4.3806,3.9065,0;4.3728,.2498,0;4.3018,-.4158,0;5.2706,4.0002,0;5.8505,3.6679,0;5.4157,1.5921,0;4.7501,1.5211,0;-2.7429,1.5058,0;3.7,2.5798,0;-1.8679,1.4885,0;10.5158,4.4594,0;9.5219,4.3488,0;9.9635,4.901,0;8.3105,2.4496,0;8.5141,3.4286,0;-7.9128,4.7221,0;-8.2638,3.9304,0;-3.9929,.5728,0;-.0087,-2.5011,0;-5.4929,-.2932,0;
Duplicates	DB14733_t0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014500-0000014749/DB14733_t0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014500-0000014749/DB14733_t0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014500-0000014749/DB14733_t0.sdf