CompChem-Database: compound details

CompChem-Database: details for selected entry

DB12127_p0 (9869)

Formula C₂₅H₃₀N₄O₉S₂

MW 594.65

InChIKey OPYGFNJSCUDTBT-LELJVTLKNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 70

Number_Heavy_Atoms 40

Number_Rings 5

Number_Bonds 74

Rotat_Bonds 10

Unbranched_Chain 3

Chiral_Centers 6

ONatoms 13

HB_Donor 2

HB_Acceptor 7

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 8

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 13

Lipinski_Violations 2

XLogP3 0

XLogP -0.87

logP 1.4592

PSA 216.16

MR 148.41

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -254.91009

PM7_Total_Energy_ev -7229.59272

PM7_Electronic_Energy_ev -71587.28869

PM7_Dipole_Debye 6.67783

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.357

PM7_LUMO_Energy_ev -0.806

PM7_COSMO_Area_square_ang 510.95

PM7_COSMO_Volue_cubic_ang 668.77

PM7_Electron_Affinity_ev 0.806

PM7_Ionization_Energy_ev 9.357

PM7_Energy_Gap_ev 8.551

PM7_Global_Hardness_ev 4.2755

PM7_Global_Softness_ev 0.2338907730090048

PM7_Chemical_Potential_ev -5.0815

PM7_Electronigativity_ev 5.0815

PM7_Back_Donation_Energy_ev -1.068875

PM7_Electrophilicity_ev 3.019721933107239

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

SMILES c1ccc(cc1)C(C(=O)NC2C(=O)N3C2SC(C3C(=O)OCOC(=O)C4C(S(=O)(=O)C5N4C(=O)C5)(C)C)(C)C)N

Canonical_SMILES O=C([C@@H](c1ccccc1)N)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)/f/h27H

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)/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:70cCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOOOOOSSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:-7.1929,-1.2274,0;-7.505,-2.1775,0;-6.2153,-1.017,0;-6.8327,-2.9247,0;-5.5429,-1.7642,0;-5.8482,-2.7219,0;0,-1.0001,0;-1.6183,-4.6331,0;.3235,-4.9632,0;1.5442,-2.2228,0;-4.0088,-4.7662,0;;-2.3617,-5.302,0;-.0834,-5.8767,0;1.9511,-1.3093,0;-1.6928,-6.0455,0;1.0001,0,0;-.2915,-6.855,0;2.5392,-.5002,0;-.2917,-7.855,0;1.4489,-7.0383,0;3.8398,.6707,0;3.2822,-1.1694,0;.1428,-3.2406,0;-4.6777,-4.0228,0;-.9494,-5.3765,0;1,-1.0001,0;-5.4211,-4.6917,0;-3.0306,-4.5586,0;-.7071,-1.7072,0;-1.5656,-3.6345,0;1.3181,-4.8588,0;2.1318,-3.0319,0;-4.3182,-5.7171,0;1.5448,1.2225,0;2.8175,.8088,0;-.2641,-4.1541,0;.5497,-2.3271,0;-1.2861,-6.9593,0;1.9514,.3089,0;-7.5273,-.8557,0;-7.9943,-2.2806,0;-6.0613,-.5413,0;-6.9888,-3.3998,0;-5.0541,-1.659,0;-.5,0,0;0,.5,0;-2.7334,-5.6364,0;.3921,-6.0313,0;2.3841,-1.5594,0;-2.1122,-6.3177,0;.9219,.4939,0;-.7917,-7.8549,0;.2083,-7.8552,0;-.2919,-8.355,0;1.3965,-7.5356,0;1.5012,-6.5411,0;1.9461,-7.0907,0;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;-.314,-3.0372,0;.5995,-3.4441,0;-4.306,-3.6884,0;-5.8965,-4.537,0;-5.3173,-5.1808,0;-2.8759,-4.0832,0;

Duplicates DB12127_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12127_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12127_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12127_p0.sdf

Formula	C₂₅H₃₀N₄O₉S₂
MW	594.65
InChIKey	OPYGFNJSCUDTBT-LELJVTLKNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	70
Number_Heavy_Atoms	40
Number_Rings	5
Number_Bonds	74
Rotat_Bonds	10
Unbranched_Chain	3
Chiral_Centers	6
ONatoms	13
HB_Donor	2
HB_Acceptor	7
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	8
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	13
Lipinski_Violations	2
XLogP3	0
XLogP	-0.87
logP	1.4592
PSA	216.16
MR	148.41
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-254.91009
PM7_Total_Energy_ev	-7229.59272
PM7_Electronic_Energy_ev	-71587.28869
PM7_Dipole_Debye	6.67783
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.357
PM7_LUMO_Energy_ev	-0.806
PM7_COSMO_Area_square_ang	510.95
PM7_COSMO_Volue_cubic_ang	668.77
PM7_Electron_Affinity_ev	0.806
PM7_Ionization_Energy_ev	9.357
PM7_Energy_Gap_ev	8.551
PM7_Global_Hardness_ev	4.2755
PM7_Global_Softness_ev	0.2338907730090048
PM7_Chemical_Potential_ev	-5.0815
PM7_Electronigativity_ev	5.0815
PM7_Back_Donation_Energy_ev	-1.068875
PM7_Electrophilicity_ev	3.019721933107239
OPENEYE_Name	[(2~{S},5~{R})-3,3-dimethyl-4,4,7-trioxo-4$l^{6}-thia-1-azabicyclo[3.2.0]heptane-2-carbonyl]oxymethyl (2~{S},5~{R},6~{R})-6-[[(2~{R})-2-amino-2-phenyl-acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
SMILES	c1ccc(cc1)C(C(=O)NC2C(=O)N3C2SC(C3C(=O)OCOC(=O)C4C(S(=O)(=O)C5N4C(=O)C5)(C)C)(C)C)N
Canonical_SMILES	O=C([C@@H](c1ccccc1)N)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)/f/h27H
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)/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:70cCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOOOOOSSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:-7.1929,-1.2274,0;-7.505,-2.1775,0;-6.2153,-1.017,0;-6.8327,-2.9247,0;-5.5429,-1.7642,0;-5.8482,-2.7219,0;0,-1.0001,0;-1.6183,-4.6331,0;.3235,-4.9632,0;1.5442,-2.2228,0;-4.0088,-4.7662,0;;-2.3617,-5.302,0;-.0834,-5.8767,0;1.9511,-1.3093,0;-1.6928,-6.0455,0;1.0001,0,0;-.2915,-6.855,0;2.5392,-.5002,0;-.2917,-7.855,0;1.4489,-7.0383,0;3.8398,.6707,0;3.2822,-1.1694,0;.1428,-3.2406,0;-4.6777,-4.0228,0;-.9494,-5.3765,0;1,-1.0001,0;-5.4211,-4.6917,0;-3.0306,-4.5586,0;-.7071,-1.7072,0;-1.5656,-3.6345,0;1.3181,-4.8588,0;2.1318,-3.0319,0;-4.3182,-5.7171,0;1.5448,1.2225,0;2.8175,.8088,0;-.2641,-4.1541,0;.5497,-2.3271,0;-1.2861,-6.9593,0;1.9514,.3089,0;-7.5273,-.8557,0;-7.9943,-2.2806,0;-6.0613,-.5413,0;-6.9888,-3.3998,0;-5.0541,-1.659,0;-.5,0,0;0,.5,0;-2.7334,-5.6364,0;.3921,-6.0313,0;2.3841,-1.5594,0;-2.1122,-6.3177,0;.9219,.4939,0;-.7917,-7.8549,0;.2083,-7.8552,0;-.2919,-8.355,0;1.3965,-7.5356,0;1.5012,-6.5411,0;1.9461,-7.0907,0;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;-.314,-3.0372,0;.5995,-3.4441,0;-4.306,-3.6884,0;-5.8965,-4.537,0;-5.3173,-5.1808,0;-2.8759,-4.0832,0;
Duplicates	DB12127_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12127_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12127_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12127_p0.sdf