CompChem-Database: compound details

CompChem-Database: details for selected entry

DB12127_p7 (9870)

Formula C₂₅H₃₁N₄O₉S₂

MW 595.66

InChIKey OPYGFNJSCUDTBT-VQEFGJENNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 71

Number_Heavy_Atoms 40

Number_Rings 5

Number_Bonds 75

Rotat_Bonds 10

Unbranched_Chain 3

Chiral_Centers 6

ONatoms 13

HB_Donor 2

HB_Acceptor 7

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 13

Lipinski_Violations 2

XLogP3 0

XLogP -0.87

logP 0.0421

PSA 217.78

MR 149.668

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -107.03395

PM7_Total_Energy_ev -7236.53008

PM7_Electronic_Energy_ev -71811.08044

PM7_Dipole_Debye 30.0262

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.342

PM7_LUMO_Energy_ev -4.241

PM7_COSMO_Area_square_ang 525.47

PM7_COSMO_Volue_cubic_ang 665.79

PM7_Electron_Affinity_ev 4.241

PM7_Ionization_Energy_ev 11.342

PM7_Energy_Gap_ev 7.101

PM7_Global_Hardness_ev 3.5505

PM7_Global_Softness_ev 0.2816504717645402

PM7_Chemical_Potential_ev -7.7915

PM7_Electronigativity_ev 7.7915

PM7_Back_Donation_Energy_ev -0.887625

PM7_Electrophilicity_ev 8.549144099422616

OPENEYE_Name [(1~{R})-2-[[(2~{S},5~{R},6~{R})-2-[[(2~{S},5~{R})-3,3-dimethyl-4,4,7-trioxo-4$l^{6}-thia-1-azabicyclo[3.2.0]heptane-2-carbonyl]oxymethoxycarbonyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptan-6-yl]amino]-2-oxo-1-phenyl-ethyl]ammonium

SMILES c1ccc(cc1)C(C(=O)NC2C(=O)N3C2SC(C3C(=O)OCOC(=O)C4C(S(=O)(=O)C5N4C(=O)C5)(C)C)(C)C)[NH3+]

Canonical_SMILES O=C([C@@H](c1ccccc1)[NH3+])N[C@@H]1C(=O)N2[C@@H]1SC([C@@H]2C(=O)OCOC(=O)[C@@H]1N2C(=O)C[C@H]2S(=O)(=O)C1(C)C)(C)C

InChI 1/C25H30N4O9S2/c1-24(2)17(29-20(32)16(21(29)39-24)27-19(31)15(26)12-8-6-5-7-9-12)22(33)37-11-38-23(34)18-25(3,4)40(35,36)14-10-13(30)28(14)18/h5-9,14-18,21H,10-11,26H2,1-4H3,(H,27,31)/p+1/fC25H31N4O9S2/h26-27H/q+1

InChI_3D 1S/C25H30N4O9S2/c1-24(2)17(29-20(32)16(21(29)39-24)27-19(31)15(26)12-8-6-5-7-9-12)22(33)37-11-38-23(34)18-25(3,4)40(35,36)14-10-13(30)28(14)18/h5-9,14-18,21H,10-11,26H2,1-4H3,(H,27,31)/p+1/t14-,15-,16-,17+,18+,21-/m1/s1

AuxInfo 1/1/N:20,21,22,23,1,2,3,4,5,12,24,6,7,17,25,13,14,15,11,8,16,9,10,18,19,28,29,27,26,30,34,31,32,33,35,36,37,38,39,40/E:(1,2)(3,4)(6,7)(8,9)(35,36)/F:m/E:m/CRV:40.6/rA:71cCCCCCCCCCCCCCCCCCCCCCCCCCNNN+NOOOOOOOOOSSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;;;s7;s8;s9;s10;s13;s12;s14;s15;s18;s18;s19;s19;;s6s11;s8s14s16;s7s15s17;s25;s11s13;d7;d8;d9;d10;d11;;;s9s24;s10s24;s16s18;s17s19d35d36;s1;s2;s3;s4;s5;s12;s12;s13;s14;s15;s16;s17;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s25;s28;s28;s29;s28;/rC:-.5947,-11.4699,0;.4054,-11.4728,0;-1.0972,-10.6053,0;.908,-10.6022,0;-.5946,-9.7347,0;.4105,-9.7288,0;0,-1.0001,0;.2855,-5.4811,0;-1.2587,-4.2584,0;1.5442,-2.2228,0;1.7855,-7.3472,0;;.2855,-6.4812,0;-1.6656,-5.1719,0;1.9511,-1.3093,0;-.7146,-6.4812,0;1.0001,0,0;-2.2537,-5.981,0;2.5392,-.5002,0;-2.9969,-6.6501,0;-3.554,-4.8098,0;3.8398,.6707,0;3.2822,-1.1694,0;.1428,-3.2406,0;1.2855,-8.2133,0;-.7145,-5.4811,0;1,-1.0001,0;2.1516,-8.7133,0;1.2855,-6.4812,0;-.7071,-1.7072,0;.9926,-4.774,0;-1.8463,-3.4493,0;2.1318,-3.0319,0;2.7855,-7.3472,0;1.5448,1.2225,0;2.8175,.8088,0;-.2641,-4.1541,0;.5497,-2.3271,0;-1.6659,-6.7901,0;1.9514,.3089,0;-.8447,-11.9029,0;.6547,-11.9061,0;-1.5972,-10.606,0;1.408,-10.6037,0;-.8459,-9.3025,0;-.5,0,0;0,.5,0;.2855,-6.9812,0;-2.0985,-4.9218,0;2.3841,-1.5594,0;-.6364,-6.9751,0;.9219,.4939,0;-2.6623,-7.0217,0;-3.3314,-6.2785,0;-3.3685,-6.9846,0;-3.8886,-5.1814,0;-3.2194,-4.4383,0;-3.9255,-4.4752,0;4.1743,.2991,0;3.5053,1.0423,0;4.2114,1.0052,0;3.6169,-.7979,0;2.9476,-1.541,0;3.6538,-1.5041,0;.5995,-3.4441,0;-.314,-3.0372,0;.8525,-7.9633,0;1.9016,-9.1463,0;2.4016,-8.2802,0;1.5355,-6.0482,0;2.5846,-8.9633,0;

Duplicates DB12127_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12127_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12127_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12127_p7.sdf

Formula	C₂₅H₃₁N₄O₉S₂
MW	595.66
InChIKey	OPYGFNJSCUDTBT-VQEFGJENNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	71
Number_Heavy_Atoms	40
Number_Rings	5
Number_Bonds	75
Rotat_Bonds	10
Unbranched_Chain	3
Chiral_Centers	6
ONatoms	13
HB_Donor	2
HB_Acceptor	7
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	13
Lipinski_Violations	2
XLogP3	0
XLogP	-0.87
logP	0.0421
PSA	217.78
MR	149.668
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-107.03395
PM7_Total_Energy_ev	-7236.53008
PM7_Electronic_Energy_ev	-71811.08044
PM7_Dipole_Debye	30.0262
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.342
PM7_LUMO_Energy_ev	-4.241
PM7_COSMO_Area_square_ang	525.47
PM7_COSMO_Volue_cubic_ang	665.79
PM7_Electron_Affinity_ev	4.241
PM7_Ionization_Energy_ev	11.342
PM7_Energy_Gap_ev	7.101
PM7_Global_Hardness_ev	3.5505
PM7_Global_Softness_ev	0.2816504717645402
PM7_Chemical_Potential_ev	-7.7915
PM7_Electronigativity_ev	7.7915
PM7_Back_Donation_Energy_ev	-0.887625
PM7_Electrophilicity_ev	8.549144099422616
OPENEYE_Name	[(1~{R})-2-[[(2~{S},5~{R},6~{R})-2-[[(2~{S},5~{R})-3,3-dimethyl-4,4,7-trioxo-4$l^{6}-thia-1-azabicyclo[3.2.0]heptane-2-carbonyl]oxymethoxycarbonyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptan-6-yl]amino]-2-oxo-1-phenyl-ethyl]ammonium
SMILES	c1ccc(cc1)C(C(=O)NC2C(=O)N3C2SC(C3C(=O)OCOC(=O)C4C(S(=O)(=O)C5N4C(=O)C5)(C)C)(C)C)[NH3+]
Canonical_SMILES	O=C([C@@H](c1ccccc1)[NH3+])N[C@@H]1C(=O)N2[C@@H]1SC([C@@H]2C(=O)OCOC(=O)[C@@H]1N2C(=O)C[C@H]2S(=O)(=O)C1(C)C)(C)C
InChI	1/C25H30N4O9S2/c1-24(2)17(29-20(32)16(21(29)39-24)27-19(31)15(26)12-8-6-5-7-9-12)22(33)37-11-38-23(34)18-25(3,4)40(35,36)14-10-13(30)28(14)18/h5-9,14-18,21H,10-11,26H2,1-4H3,(H,27,31)/p+1/fC25H31N4O9S2/h26-27H/q+1
InChI_3D	1S/C25H30N4O9S2/c1-24(2)17(29-20(32)16(21(29)39-24)27-19(31)15(26)12-8-6-5-7-9-12)22(33)37-11-38-23(34)18-25(3,4)40(35,36)14-10-13(30)28(14)18/h5-9,14-18,21H,10-11,26H2,1-4H3,(H,27,31)/p+1/t14-,15-,16-,17+,18+,21-/m1/s1
AuxInfo	1/1/N:20,21,22,23,1,2,3,4,5,12,24,6,7,17,25,13,14,15,11,8,16,9,10,18,19,28,29,27,26,30,34,31,32,33,35,36,37,38,39,40/E:(1,2)(3,4)(6,7)(8,9)(35,36)/F:m/E:m/CRV:40.6/rA:71cCCCCCCCCCCCCCCCCCCCCCCCCCNNN+NOOOOOOOOOSSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;;;s7;s8;s9;s10;s13;s12;s14;s15;s18;s18;s19;s19;;s6s11;s8s14s16;s7s15s17;s25;s11s13;d7;d8;d9;d10;d11;;;s9s24;s10s24;s16s18;s17s19d35d36;s1;s2;s3;s4;s5;s12;s12;s13;s14;s15;s16;s17;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s25;s28;s28;s29;s28;/rC:-.5947,-11.4699,0;.4054,-11.4728,0;-1.0972,-10.6053,0;.908,-10.6022,0;-.5946,-9.7347,0;.4105,-9.7288,0;0,-1.0001,0;.2855,-5.4811,0;-1.2587,-4.2584,0;1.5442,-2.2228,0;1.7855,-7.3472,0;;.2855,-6.4812,0;-1.6656,-5.1719,0;1.9511,-1.3093,0;-.7146,-6.4812,0;1.0001,0,0;-2.2537,-5.981,0;2.5392,-.5002,0;-2.9969,-6.6501,0;-3.554,-4.8098,0;3.8398,.6707,0;3.2822,-1.1694,0;.1428,-3.2406,0;1.2855,-8.2133,0;-.7145,-5.4811,0;1,-1.0001,0;2.1516,-8.7133,0;1.2855,-6.4812,0;-.7071,-1.7072,0;.9926,-4.774,0;-1.8463,-3.4493,0;2.1318,-3.0319,0;2.7855,-7.3472,0;1.5448,1.2225,0;2.8175,.8088,0;-.2641,-4.1541,0;.5497,-2.3271,0;-1.6659,-6.7901,0;1.9514,.3089,0;-.8447,-11.9029,0;.6547,-11.9061,0;-1.5972,-10.606,0;1.408,-10.6037,0;-.8459,-9.3025,0;-.5,0,0;0,.5,0;.2855,-6.9812,0;-2.0985,-4.9218,0;2.3841,-1.5594,0;-.6364,-6.9751,0;.9219,.4939,0;-2.6623,-7.0217,0;-3.3314,-6.2785,0;-3.3685,-6.9846,0;-3.8886,-5.1814,0;-3.2194,-4.4383,0;-3.9255,-4.4752,0;4.1743,.2991,0;3.5053,1.0423,0;4.2114,1.0052,0;3.6169,-.7979,0;2.9476,-1.541,0;3.6538,-1.5041,0;.5995,-3.4441,0;-.314,-3.0372,0;.8525,-7.9633,0;1.9016,-9.1463,0;2.4016,-8.2802,0;1.5355,-6.0482,0;2.5846,-8.9633,0;
Duplicates	DB12127_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12127_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12127_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12127_p7.sdf