CompChem-Database: compound details

CompChem-Database: details for selected entry

DB14733_t1 (11998)

Formula C₂₆H₂₅N₈O₁₁S₂

MW 689.65

InChIKey FXOIINJCVWYDTL-INBPCVNFNA-M

Entry_Date 2023-09-01

Net_Charge -1

Number_Atoms 73

Number_Heavy_Atoms 47

Number_Rings 6

Number_Bonds 78

Rotat_Bonds 11

Unbranched_Chain 2

Chiral_Centers 5

ONatoms 19

HB_Donor 2

HB_Acceptor 10

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 11

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 19

Lipinski_Violations 2

XLogP3 0

XLogP -2.14

logP 0.6992

PSA 315.01

MR 172.43

ABS 0.11

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -244.45339

PM7_Total_Energy_ev -8618.72403

PM7_Electronic_Energy_ev -82831.39262

PM7_Dipole_Debye 17.82089

PM7_Point_Group C1

PM7_HOMO_Energy_ev -6.015

PM7_LUMO_Energy_ev 0.957

PM7_COSMO_Area_square_ang 585.99

PM7_COSMO_Volue_cubic_ang 720.03

PM7_Electron_Affinity_ev -0.957

PM7_Ionization_Energy_ev 6.015

PM7_Energy_Gap_ev 6.972

PM7_Global_Hardness_ev 3.486

PM7_Global_Softness_ev 0.2868617326448652

PM7_Chemical_Potential_ev -2.529

PM7_Electronigativity_ev 2.529

PM7_Back_Donation_Energy_ev -0.8715

PM7_Electrophilicity_ev 0.9173610154905336

OPENEYE_Name (2~{S},3~{S},6~{R},7~{Z})-7-[(2~{S})-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-nitroso-acetyl]imino-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]octane-2-carboxylate

SMILES c1(nc(sn1)N)C(C(=O)N=C2C(=O)N3C2SCC(C3C(=O)[O-])C=C4C(=O)N(CC4)C5CCN(C5)C(=O)OCc6c(oc(=O)o6)C)N=O

Canonical_SMILES O=N[C@@H](c1nsc(n1)N)C(=O)/N=C1/C(=O)N2[C@@H]1SC[C@H]([C@H]2C(=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/h6,12-13,15,17,22H,2-5,7-9H2,1H3,(H,38,39)(H2,27,29,31)/p-1/fC26H25N8O11S2/h27H2/q-1

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/h6,12-13,15,17,22H,2-5,7-9H2,1H3,(H,38,39)(H2,27,29,31)/b11-6+,28-16-/t12-,13-,15+,17+,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:m/E:m/rA:72cCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNOOOOOOOOO-OOSSHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;d5;;s7;;;s3w7;s1;s4;s12;;s3;s7;;s17;s18;;s9;s18s21;s22;s5;s6;s1d2;d1;s12;s4s9s24;s8s19s23;s15s20s21;s2;s14w22;d8;d9;d10;d13;d14;d15;s5s10;s6s10;s13;d29;s15s26;s2s28;s16s24;s3;s4;s11;s12;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s23;s24;s25;s25;s25;s26;s26;s33;s33;/rC:-5.8301,2.8683,0;-6.5639,4.31,0;;-.8716,-.4998,0;9.8684,2.3558,0;8.8828,2.1865,0;2.3657,-.4646,0;3.3634,-.3972,0;-2.7429,.0003,0;9.111,3.79,0;1.7237,.3021,0;-5.123,2.1612,0;-1.5152,-1.2651,0;-4.4159,1.4541,0;7.006,.3217,0;.0001,1.0055,0;2.1237,-1.4365,0;6.3406,-2.1826,0;2.9719,-1.969,0;7.0332,-1.4613,0;5.5772,-.7515,0;-2.7429,1.0058,0;5.4403,-1.7437,0;-1.7374,1.0058,0;10.5856,1.659,0;8.4432,1.2883,0;-5.6723,3.8573,0;-6.8192,2.7104,0;-4.4159,2.8683,0;-1.7375,.0003,0;3.7416,-1.3234,0;6.5664,-.5765,0;-6.7187,5.2979,0;-3.45,1.7129,0;3.8927,.4512,0;-3.45,-.7068,0;8.9403,4.7753,0;-2.4998,-1.0904,0;-4.6748,.4882,0;6.4479,1.1515,0;10.0095,3.3473,0;8.4117,3.0689,0;-1.1742,-2.2052,0;-4.6748,3.8342,0;8.0036,.3901,0;-7.2745,3.6059,0;-.8713,1.5112,0;.1701,-.4702,0;-.551,-.8835,0;1.8952,.7717,0;-5.4766,1.8076,0;.1718,1.4751,0;.4924,.9183,0;1.9039,-1.8856,0;1.6539,-1.2652,0;6.0761,-2.6069,0;6.7352,-2.4896,0;3.3313,-2.3166,0;2.6635,-2.3626,0;7.3548,-1.8441,0;7.448,-1.1823,0;5.5417,-.2528,0;5.0774,-.735,0;5.2698,-2.2137,0;-1.8679,1.4885,0;10.934,2.0176,0;10.2372,1.3004,0;10.9442,1.3106,0;7.9941,1.5081,0;8.8923,1.0685,0;-6.3296,5.6119,0;-7.1852,5.4779,0;

Duplicates DB14733_t1

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014500-0000014749/DB14733_t1.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014500-0000014749/DB14733_t1.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014500-0000014749/DB14733_t1.sdf

Formula	C₂₆H₂₅N₈O₁₁S₂
MW	689.65
InChIKey	FXOIINJCVWYDTL-INBPCVNFNA-M
Entry_Date	2023-09-01
Net_Charge	-1
Number_Atoms	73
Number_Heavy_Atoms	47
Number_Rings	6
Number_Bonds	78
Rotat_Bonds	11
Unbranched_Chain	2
Chiral_Centers	5
ONatoms	19
HB_Donor	2
HB_Acceptor	10
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	11
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	19
Lipinski_Violations	2
XLogP3	0
XLogP	-2.14
logP	0.6992
PSA	315.01
MR	172.43
ABS	0.11
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-244.45339
PM7_Total_Energy_ev	-8618.72403
PM7_Electronic_Energy_ev	-82831.39262
PM7_Dipole_Debye	17.82089
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-6.015
PM7_LUMO_Energy_ev	0.957
PM7_COSMO_Area_square_ang	585.99
PM7_COSMO_Volue_cubic_ang	720.03
PM7_Electron_Affinity_ev	-0.957
PM7_Ionization_Energy_ev	6.015
PM7_Energy_Gap_ev	6.972
PM7_Global_Hardness_ev	3.486
PM7_Global_Softness_ev	0.2868617326448652
PM7_Chemical_Potential_ev	-2.529
PM7_Electronigativity_ev	2.529
PM7_Back_Donation_Energy_ev	-0.8715
PM7_Electrophilicity_ev	0.9173610154905336
OPENEYE_Name	(2~{S},3~{S},6~{R},7~{Z})-7-[(2~{S})-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-nitroso-acetyl]imino-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]octane-2-carboxylate
SMILES	c1(nc(sn1)N)C(C(=O)N=C2C(=O)N3C2SCC(C3C(=O)[O-])C=C4C(=O)N(CC4)C5CCN(C5)C(=O)OCc6c(oc(=O)o6)C)N=O
Canonical_SMILES	O=N[C@@H](c1nsc(n1)N)C(=O)/N=C1/C(=O)N2[C@@H]1SC[C@H]([C@H]2C(=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/h6,12-13,15,17,22H,2-5,7-9H2,1H3,(H,38,39)(H2,27,29,31)/p-1/fC26H25N8O11S2/h27H2/q-1
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/h6,12-13,15,17,22H,2-5,7-9H2,1H3,(H,38,39)(H2,27,29,31)/b11-6+,28-16-/t12-,13-,15+,17+,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:m/E:m/rA:72cCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNOOOOOOOOO-OOSSHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;d5;;s7;;;s3w7;s1;s4;s12;;s3;s7;;s17;s18;;s9;s18s21;s22;s5;s6;s1d2;d1;s12;s4s9s24;s8s19s23;s15s20s21;s2;s14w22;d8;d9;d10;d13;d14;d15;s5s10;s6s10;s13;d29;s15s26;s2s28;s16s24;s3;s4;s11;s12;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s23;s24;s25;s25;s25;s26;s26;s33;s33;/rC:-5.8301,2.8683,0;-6.5639,4.31,0;;-.8716,-.4998,0;9.8684,2.3558,0;8.8828,2.1865,0;2.3657,-.4646,0;3.3634,-.3972,0;-2.7429,.0003,0;9.111,3.79,0;1.7237,.3021,0;-5.123,2.1612,0;-1.5152,-1.2651,0;-4.4159,1.4541,0;7.006,.3217,0;.0001,1.0055,0;2.1237,-1.4365,0;6.3406,-2.1826,0;2.9719,-1.969,0;7.0332,-1.4613,0;5.5772,-.7515,0;-2.7429,1.0058,0;5.4403,-1.7437,0;-1.7374,1.0058,0;10.5856,1.659,0;8.4432,1.2883,0;-5.6723,3.8573,0;-6.8192,2.7104,0;-4.4159,2.8683,0;-1.7375,.0003,0;3.7416,-1.3234,0;6.5664,-.5765,0;-6.7187,5.2979,0;-3.45,1.7129,0;3.8927,.4512,0;-3.45,-.7068,0;8.9403,4.7753,0;-2.4998,-1.0904,0;-4.6748,.4882,0;6.4479,1.1515,0;10.0095,3.3473,0;8.4117,3.0689,0;-1.1742,-2.2052,0;-4.6748,3.8342,0;8.0036,.3901,0;-7.2745,3.6059,0;-.8713,1.5112,0;.1701,-.4702,0;-.551,-.8835,0;1.8952,.7717,0;-5.4766,1.8076,0;.1718,1.4751,0;.4924,.9183,0;1.9039,-1.8856,0;1.6539,-1.2652,0;6.0761,-2.6069,0;6.7352,-2.4896,0;3.3313,-2.3166,0;2.6635,-2.3626,0;7.3548,-1.8441,0;7.448,-1.1823,0;5.5417,-.2528,0;5.0774,-.735,0;5.2698,-2.2137,0;-1.8679,1.4885,0;10.934,2.0176,0;10.2372,1.3004,0;10.9442,1.3106,0;7.9941,1.5081,0;8.8923,1.0685,0;-6.3296,5.6119,0;-7.1852,5.4779,0;
Duplicates	DB14733_t1
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014500-0000014749/DB14733_t1.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014500-0000014749/DB14733_t1.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014500-0000014749/DB14733_t1.sdf