CompChem-Database: compound details

CompChem-Database: details for selected entry

DB05053 (5330)

Formula C₂₄H₃₇N₄O₇PS

MW 556.61

InChIKey CTKZZUXRWBCFEI-PAIUYCELNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 74

Number_Heavy_Atoms 37

Number_Rings 2

Number_Bonds 75

Rotat_Bonds 14

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 11

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 11

Lipinski_Violations 2

XLogP3 0

XLogP 4.79

logP 5.2581

PSA 200.9

MR 143.864

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -286.48493

PM7_Total_Energy_ev -6612.58707

PM7_Electronic_Energy_ev -68680.68483

PM7_Dipole_Debye 5.25467

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.364

PM7_LUMO_Energy_ev -0.965

PM7_COSMO_Area_square_ang 474.3

PM7_COSMO_Volue_cubic_ang 669.86

PM7_Electron_Affinity_ev 0.965

PM7_Ionization_Energy_ev 8.364

PM7_Energy_Gap_ev 7.399

PM7_Global_Hardness_ev 3.6995

PM7_Global_Softness_ev 0.27030679821597514

PM7_Chemical_Potential_ev -4.6645

PM7_Electronigativity_ev 4.6645

PM7_Back_Donation_Energy_ev -0.924875

PM7_Electrophilicity_ev 2.9406082240843356

OPENEYE_Name ethyl 2-[[[5-[2-amino-5-(2,2-dimethylpropanoyl)thiazol-4-yl]-2-furyl]-[(2-ethoxy-1,1-dimethyl-2-oxo-ethyl)amino]phosphoryl]amino]-2-methyl-propanoate

SMILES c1cc(oc1c2c(sc(n2)N)C(=O)C(C)(C)C)P(=O)(NC(C(=O)OCC)(C)C)NC(C(=O)OCC)(C)C

Canonical_SMILES CCOC(=O)C(NP(=O)(c1ccc(o1)c1nc(sc1C(=O)C(C)(C)C)N)NC(C(=O)OCC)(C)C)(C)C

InChI 1/C24H37N4O7PS/c1-10-33-19(30)23(6,7)27-36(32,28-24(8,9)20(31)34-11-2)15-13-12-14(35-15)16-17(37-21(25)26-16)18(29)22(3,4)5/h12-13H,10-11H2,1-9H3,(H2,25,26)(H2,27,28,32)/f/h27-28H,25H2

InChI_3D 1S/C24H37N4O7PS/c1-10-33-19(30)23(6,7)27-36(32,28-24(8,9)20(31)34-11-2)15-13-12-14(35-15)16-17(37-21(25)26-16)18(29)22(3,4)5/h12-13H,10-11H2,1-9H3,(H2,25,26)(H2,27,28,32)

AuxInfo 1/1/N:11,12,13,14,15,16,17,18,19,20,21,1,2,4,6,3,5,8,9,10,7,22,23,24,26,25,27,28,29,30,31,32,34,35,33,36,37/E:(1,2)(3,4,5)(6,7,8,9)(10,11)(19,20)(23,24)(27,28)(30,31)(33,34)/F:m/E:m/rA:74nCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOOOPSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;d1s3;d3;d2;;s5;;;;;;;;;;;;s11;s12;s8s13s14s15;s9s16s17;s10s18s19;s3d7;s7;s23;s24;d8;d9;d10;;s4s6;s9s20;s10s21;s6s27s28d32;s5s7;s1;s2;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;s26;s26;s27;s28;/rC:-1.5888,-.8039,0;-1.8999,-1.7558,0;;-.5889,-.8082,0;-.3065,.9519,0;-1.0921,-2.3479,0;1.3131,.9519,0;-1.9711,1.492,0;-3.1007,-5.0736,0;.8993,-5.0862,0;-5.1061,-6.7994,0;2.8939,-6.8245,0;-3.1574,2.2618,0;-2.3876,3.4482,0;-1.2013,2.6784,0;-1.7335,-4.7119,0;-3.4624,-3.7065,0;-.4655,-4.7159,0;1.2696,-3.7213,0;-4.6034,-5.935,0;2.3966,-5.9569,0;-2.1793,2.4701,0;-2.5979,-4.2092,0;.4021,-4.2186,0;1.0014,0,0;2.2646,1.2597,0;-2.0952,-3.3447,0;-.0952,-3.351,0;-2.7139,.8226,0;-2.6034,-5.9412,0;.3966,-5.9507,0;-1.0984,-4.3479,0;-.2781,-1.7591,0;-4.1006,-5.0705,0;1.8993,-5.0893,0;-1.0952,-3.3479,0;.5007,1.5426,0;-1.8814,-.3985,0;-2.3759,-1.9089,0;-5.5383,-6.548,0;-4.6739,-7.0508,0;-5.3574,-7.2316,0;3.3277,-6.5759,0;2.4601,-7.0732,0;3.1425,-7.2583,0;-3.0533,1.7728,0;-3.2616,2.7509,0;-3.6464,2.1577,0;-2.8767,3.344,0;-1.8986,3.5523,0;-2.4918,3.9372,0;-1.3054,3.1674,0;-.7122,2.7825,0;-1.0971,2.1894,0;-1.9848,-5.1441,0;-1.4821,-4.2797,0;-1.3013,-4.9633,0;-3.211,-3.2742,0;-3.7137,-4.1387,0;-3.8946,-3.4551,0;-.2169,-5.1497,0;-.7142,-4.2821,0;-.8993,-4.9645,0;1.021,-3.2875,0;1.5183,-4.1551,0;1.7034,-3.4727,0;-4.1711,-6.1863,0;-5.0356,-5.6836,0;2.8304,-5.7083,0;1.9628,-6.2056,0;2.3692,1.7486,0;2.6357,.9246,0;-2.3439,-2.9109,0;.1561,-2.9188,0;

Duplicates DB05053

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005000-0000005249/DB05053.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005000-0000005249/DB05053.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005000-0000005249/DB05053.sdf

Formula	C₂₄H₃₇N₄O₇PS
MW	556.61
InChIKey	CTKZZUXRWBCFEI-PAIUYCELNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	74
Number_Heavy_Atoms	37
Number_Rings	2
Number_Bonds	75
Rotat_Bonds	14
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	11
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	11
Lipinski_Violations	2
XLogP3	0
XLogP	4.79
logP	5.2581
PSA	200.9
MR	143.864
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-286.48493
PM7_Total_Energy_ev	-6612.58707
PM7_Electronic_Energy_ev	-68680.68483
PM7_Dipole_Debye	5.25467
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.364
PM7_LUMO_Energy_ev	-0.965
PM7_COSMO_Area_square_ang	474.3
PM7_COSMO_Volue_cubic_ang	669.86
PM7_Electron_Affinity_ev	0.965
PM7_Ionization_Energy_ev	8.364
PM7_Energy_Gap_ev	7.399
PM7_Global_Hardness_ev	3.6995
PM7_Global_Softness_ev	0.27030679821597514
PM7_Chemical_Potential_ev	-4.6645
PM7_Electronigativity_ev	4.6645
PM7_Back_Donation_Energy_ev	-0.924875
PM7_Electrophilicity_ev	2.9406082240843356
OPENEYE_Name	ethyl 2-[[[5-[2-amino-5-(2,2-dimethylpropanoyl)thiazol-4-yl]-2-furyl]-[(2-ethoxy-1,1-dimethyl-2-oxo-ethyl)amino]phosphoryl]amino]-2-methyl-propanoate
SMILES	c1cc(oc1c2c(sc(n2)N)C(=O)C(C)(C)C)P(=O)(NC(C(=O)OCC)(C)C)NC(C(=O)OCC)(C)C
Canonical_SMILES	CCOC(=O)C(NP(=O)(c1ccc(o1)c1nc(sc1C(=O)C(C)(C)C)N)NC(C(=O)OCC)(C)C)(C)C
InChI	1/C24H37N4O7PS/c1-10-33-19(30)23(6,7)27-36(32,28-24(8,9)20(31)34-11-2)15-13-12-14(35-15)16-17(37-21(25)26-16)18(29)22(3,4)5/h12-13H,10-11H2,1-9H3,(H2,25,26)(H2,27,28,32)/f/h27-28H,25H2
InChI_3D	1S/C24H37N4O7PS/c1-10-33-19(30)23(6,7)27-36(32,28-24(8,9)20(31)34-11-2)15-13-12-14(35-15)16-17(37-21(25)26-16)18(29)22(3,4)5/h12-13H,10-11H2,1-9H3,(H2,25,26)(H2,27,28,32)
AuxInfo	1/1/N:11,12,13,14,15,16,17,18,19,20,21,1,2,4,6,3,5,8,9,10,7,22,23,24,26,25,27,28,29,30,31,32,34,35,33,36,37/E:(1,2)(3,4,5)(6,7,8,9)(10,11)(19,20)(23,24)(27,28)(30,31)(33,34)/F:m/E:m/rA:74nCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOOOPSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;d1s3;d3;d2;;s5;;;;;;;;;;;;s11;s12;s8s13s14s15;s9s16s17;s10s18s19;s3d7;s7;s23;s24;d8;d9;d10;;s4s6;s9s20;s10s21;s6s27s28d32;s5s7;s1;s2;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;s26;s26;s27;s28;/rC:-1.5888,-.8039,0;-1.8999,-1.7558,0;;-.5889,-.8082,0;-.3065,.9519,0;-1.0921,-2.3479,0;1.3131,.9519,0;-1.9711,1.492,0;-3.1007,-5.0736,0;.8993,-5.0862,0;-5.1061,-6.7994,0;2.8939,-6.8245,0;-3.1574,2.2618,0;-2.3876,3.4482,0;-1.2013,2.6784,0;-1.7335,-4.7119,0;-3.4624,-3.7065,0;-.4655,-4.7159,0;1.2696,-3.7213,0;-4.6034,-5.935,0;2.3966,-5.9569,0;-2.1793,2.4701,0;-2.5979,-4.2092,0;.4021,-4.2186,0;1.0014,0,0;2.2646,1.2597,0;-2.0952,-3.3447,0;-.0952,-3.351,0;-2.7139,.8226,0;-2.6034,-5.9412,0;.3966,-5.9507,0;-1.0984,-4.3479,0;-.2781,-1.7591,0;-4.1006,-5.0705,0;1.8993,-5.0893,0;-1.0952,-3.3479,0;.5007,1.5426,0;-1.8814,-.3985,0;-2.3759,-1.9089,0;-5.5383,-6.548,0;-4.6739,-7.0508,0;-5.3574,-7.2316,0;3.3277,-6.5759,0;2.4601,-7.0732,0;3.1425,-7.2583,0;-3.0533,1.7728,0;-3.2616,2.7509,0;-3.6464,2.1577,0;-2.8767,3.344,0;-1.8986,3.5523,0;-2.4918,3.9372,0;-1.3054,3.1674,0;-.7122,2.7825,0;-1.0971,2.1894,0;-1.9848,-5.1441,0;-1.4821,-4.2797,0;-1.3013,-4.9633,0;-3.211,-3.2742,0;-3.7137,-4.1387,0;-3.8946,-3.4551,0;-.2169,-5.1497,0;-.7142,-4.2821,0;-.8993,-4.9645,0;1.021,-3.2875,0;1.5183,-4.1551,0;1.7034,-3.4727,0;-4.1711,-6.1863,0;-5.0356,-5.6836,0;2.8304,-5.7083,0;1.9628,-6.2056,0;2.3692,1.7486,0;2.6357,.9246,0;-2.3439,-2.9109,0;.1561,-2.9188,0;
Duplicates	DB05053
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005000-0000005249/DB05053.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005000-0000005249/DB05053.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005000-0000005249/DB05053.sdf