CompChem-Database: compound details

CompChem-Database: details for selected entry

DB04521_p7 (4828)

Formula C₁₉H₃₂N₃O₈S

MW 462.54

InChIKey ICRIFHIWWXQBPY-GDOFQAQANA-M

Entry_Date 2023-09-01

Net_Charge -1

Number_Atoms 65

Number_Heavy_Atoms 31

Number_Rings 1

Number_Bonds 65

Rotat_Bonds 20

Unbranched_Chain 5

Chiral_Centers 5

ONatoms 11

HB_Donor 6

HB_Acceptor 7

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 8

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 11

Lipinski_Violations 1

XLogP3 0

XLogP -2.44

logP -0.2815

PSA 215.2

MR 114.683

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -399.1569

PM7_Total_Energy_ev -5867.09207

PM7_Electronic_Energy_ev -47946.59711

PM7_Dipole_Debye 19.17272

PM7_Point_Group C1

PM7_HOMO_Energy_ev -5.474

PM7_LUMO_Energy_ev 1.838

PM7_COSMO_Area_square_ang 495.05

PM7_COSMO_Volue_cubic_ang 554.11

PM7_Electron_Affinity_ev -1.838

PM7_Ionization_Energy_ev 5.474

PM7_Energy_Gap_ev 7.312

PM7_Global_Hardness_ev 3.656

PM7_Global_Softness_ev 0.2735229759299781

PM7_Chemical_Potential_ev -1.818

PM7_Electronigativity_ev 1.818

PM7_Back_Donation_Energy_ev -0.914

PM7_Electrophilicity_ev 0.4520136761487965

OPENEYE_Name (2~{S})-2-azaniumyl-5-[[(1~{R})-2-(carboxylatomethylamino)-1-[[(2~{R},3~{S},5~{R})-5-hydroxy-2-pentyl-tetrahydrofuran-3-yl]sulfanylmethyl]-2-oxo-ethyl]amino]-5-oxo-pentanoate

SMILES C(=O)(CCC(C(=O)[O-])[NH3+])NC(C(=O)NCC(=O)[O-])CSC1CC(OC1CCCCC)O

Canonical_SMILES CCCCC[C@H]1O[C@H](C[C@@H]1SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)[NH3+])O

InChI 1/C19H33N3O8S/c1-2-3-4-5-13-14(8-17(26)30-13)31-10-12(18(27)21-9-16(24)25)22-15(23)7-6-11(20)19(28)29/h11-14,17,26H,2-10,20H2,1H3,(H,21,27)(H,22,23)(H,24,25)(H,28,29)/p-1/fC19H32N3O8S/h20-22H/q-1

InChI_3D 1S/C19H33N3O8S/c1-2-3-4-5-13-14(8-17(26)30-13)31-10-12(18(27)21-9-16(24)25)22-15(23)7-6-11(20)19(28)29/h11-14,17,26H,2-10,20H2,1H3,(H,21,27)(H,22,23)(H,24,25)(H,28,29)/p+1/t11-,12-,13+,14-,17+/m0/s1

AuxInfo 1/1/N:9,13,16,15,12,14,10,5,11,17,19,18,7,6,1,3,8,2,4,20,21,22,23,25,28,30,24,26,29,27,31/E:(24,25)(28,29)/F:m/E:m/rA:63cCCCCCCCCCCCCCCCCCCCN+NNOOOOOO-O-OSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s6;s5;;s1;s3;s7;s9;s10;s12;s13s15;;s2s17;s4s14;s19;s2s11;s1s18;d1;d2;d3;d4;s7s8;s3;s4;s8;s6s17;s5;s5;s6;s7;s8;s9;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s20;s20;s21;s22;s30;s20;/rC:5.8293,.4997,0;4.4588,-1.7634,0;4.7819,-4.3893,0;7.4356,3.2237,0;;1.0015,0,0;1.3133,.9518,0;-.3065,.9518,0;3.8179,5.2793,0;6.0388,1.4775,0;4.9914,-3.4115,0;1.8142,1.8173,0;3.317,4.4138,0;6.2483,2.4554,0;2.3151,2.6828,0;2.8161,3.5483,0;3.6905,-.5761,0;4.6683,-.7856,0;6.4578,3.4332,0;6.6673,4.411,0;5.2009,-2.4337,0;4.8778,.1922,0;6.5714,-.1706,0;3.5073,-2.0709,0;3.8304,-4.6968,0;7.7431,2.2721,0;.5008,1.5426,0;5.524,-5.0597,0;8.1059,3.9657,0;-1.9056,.241,0;2.7127,-.3666,0;.0518,-.4973,0;-.4893,-.1031,0;.9488,-.4972,0;1.7697,.7476,0;-.5571,1.3845,0;4.2507,5.0288,0;3.3852,5.5297,0;4.0684,5.712,0;5.5499,1.5823,0;6.5277,1.3728,0;4.5025,-3.3068,0;5.4803,-3.5163,0;2.247,1.5668,0;1.3815,2.0678,0;2.8842,4.6642,0;3.7497,4.1633,0;5.7594,2.5601,0;6.7372,2.3506,0;2.7479,2.4323,0;1.8824,2.9332,0;2.3833,3.7987,0;3.2488,3.2978,0;3.7952,-.0872,0;3.5857,-1.065,0;5.1572,-.8903,0;5.9689,3.5379,0;6.1784,4.5157,0;7.1562,4.3062,0;5.6767,-2.28,0;4.5067,.5274,0;-2.31,.5351,0;6.772,4.8999,0;

Duplicates DB04521_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04521_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04521_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04521_p7.sdf

Formula	C₁₉H₃₂N₃O₈S
MW	462.54
InChIKey	ICRIFHIWWXQBPY-GDOFQAQANA-M
Entry_Date	2023-09-01
Net_Charge	-1
Number_Atoms	65
Number_Heavy_Atoms	31
Number_Rings	1
Number_Bonds	65
Rotat_Bonds	20
Unbranched_Chain	5
Chiral_Centers	5
ONatoms	11
HB_Donor	6
HB_Acceptor	7
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	8
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	11
Lipinski_Violations	1
XLogP3	0
XLogP	-2.44
logP	-0.2815
PSA	215.2
MR	114.683
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-399.1569
PM7_Total_Energy_ev	-5867.09207
PM7_Electronic_Energy_ev	-47946.59711
PM7_Dipole_Debye	19.17272
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-5.474
PM7_LUMO_Energy_ev	1.838
PM7_COSMO_Area_square_ang	495.05
PM7_COSMO_Volue_cubic_ang	554.11
PM7_Electron_Affinity_ev	-1.838
PM7_Ionization_Energy_ev	5.474
PM7_Energy_Gap_ev	7.312
PM7_Global_Hardness_ev	3.656
PM7_Global_Softness_ev	0.2735229759299781
PM7_Chemical_Potential_ev	-1.818
PM7_Electronigativity_ev	1.818
PM7_Back_Donation_Energy_ev	-0.914
PM7_Electrophilicity_ev	0.4520136761487965
OPENEYE_Name	(2~{S})-2-azaniumyl-5-[[(1~{R})-2-(carboxylatomethylamino)-1-[[(2~{R},3~{S},5~{R})-5-hydroxy-2-pentyl-tetrahydrofuran-3-yl]sulfanylmethyl]-2-oxo-ethyl]amino]-5-oxo-pentanoate
SMILES	C(=O)(CCC(C(=O)[O-])[NH3+])NC(C(=O)NCC(=O)[O-])CSC1CC(OC1CCCCC)O
Canonical_SMILES	CCCCC[C@H]1O[C@H](C[C@@H]1SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)[NH3+])O
InChI	1/C19H33N3O8S/c1-2-3-4-5-13-14(8-17(26)30-13)31-10-12(18(27)21-9-16(24)25)22-15(23)7-6-11(20)19(28)29/h11-14,17,26H,2-10,20H2,1H3,(H,21,27)(H,22,23)(H,24,25)(H,28,29)/p-1/fC19H32N3O8S/h20-22H/q-1
InChI_3D	1S/C19H33N3O8S/c1-2-3-4-5-13-14(8-17(26)30-13)31-10-12(18(27)21-9-16(24)25)22-15(23)7-6-11(20)19(28)29/h11-14,17,26H,2-10,20H2,1H3,(H,21,27)(H,22,23)(H,24,25)(H,28,29)/p+1/t11-,12-,13+,14-,17+/m0/s1
AuxInfo	1/1/N:9,13,16,15,12,14,10,5,11,17,19,18,7,6,1,3,8,2,4,20,21,22,23,25,28,30,24,26,29,27,31/E:(24,25)(28,29)/F:m/E:m/rA:63cCCCCCCCCCCCCCCCCCCCN+NNOOOOOO-O-OSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s6;s5;;s1;s3;s7;s9;s10;s12;s13s15;;s2s17;s4s14;s19;s2s11;s1s18;d1;d2;d3;d4;s7s8;s3;s4;s8;s6s17;s5;s5;s6;s7;s8;s9;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s20;s20;s21;s22;s30;s20;/rC:5.8293,.4997,0;4.4588,-1.7634,0;4.7819,-4.3893,0;7.4356,3.2237,0;;1.0015,0,0;1.3133,.9518,0;-.3065,.9518,0;3.8179,5.2793,0;6.0388,1.4775,0;4.9914,-3.4115,0;1.8142,1.8173,0;3.317,4.4138,0;6.2483,2.4554,0;2.3151,2.6828,0;2.8161,3.5483,0;3.6905,-.5761,0;4.6683,-.7856,0;6.4578,3.4332,0;6.6673,4.411,0;5.2009,-2.4337,0;4.8778,.1922,0;6.5714,-.1706,0;3.5073,-2.0709,0;3.8304,-4.6968,0;7.7431,2.2721,0;.5008,1.5426,0;5.524,-5.0597,0;8.1059,3.9657,0;-1.9056,.241,0;2.7127,-.3666,0;.0518,-.4973,0;-.4893,-.1031,0;.9488,-.4972,0;1.7697,.7476,0;-.5571,1.3845,0;4.2507,5.0288,0;3.3852,5.5297,0;4.0684,5.712,0;5.5499,1.5823,0;6.5277,1.3728,0;4.5025,-3.3068,0;5.4803,-3.5163,0;2.247,1.5668,0;1.3815,2.0678,0;2.8842,4.6642,0;3.7497,4.1633,0;5.7594,2.5601,0;6.7372,2.3506,0;2.7479,2.4323,0;1.8824,2.9332,0;2.3833,3.7987,0;3.2488,3.2978,0;3.7952,-.0872,0;3.5857,-1.065,0;5.1572,-.8903,0;5.9689,3.5379,0;6.1784,4.5157,0;7.1562,4.3062,0;5.6767,-2.28,0;4.5067,.5274,0;-2.31,.5351,0;6.772,4.8999,0;
Duplicates	DB04521_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04521_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04521_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04521_p7.sdf