CompChem-Database: compound details

CompChem-Database: details for selected entry

DB08586 (8201)

Formula C₁₉H₃₇N₂O₈PS

MW 484.54

InChIKey JIQRMRIKUIPMRV-MSUPHBAFNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 68

Number_Heavy_Atoms 31

Number_Rings 0

Number_Bonds 67

Rotat_Bonds 23

Unbranched_Chain 7

Chiral_Centers 1

ONatoms 10

HB_Donor 5

HB_Acceptor 7

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 10

Lipinski_Violations 0

XLogP3 0

XLogP 1.47

logP 2.5074

PSA 197.37

MR 120.215

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -476.33663

PM7_Total_Energy_ev -5925.87342

PM7_Electronic_Energy_ev -56343.86538

PM7_Dipole_Debye 5.38702

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.405

PM7_LUMO_Energy_ev -0.777

PM7_COSMO_Area_square_ang 426.99

PM7_COSMO_Volue_cubic_ang 589.79

PM7_Electron_Affinity_ev 0.777

PM7_Ionization_Energy_ev 9.405

PM7_Energy_Gap_ev 8.628

PM7_Global_Hardness_ev 4.314

PM7_Global_Softness_ev 0.23180343069077422

PM7_Chemical_Potential_ev -5.091

PM7_Electronigativity_ev 5.091

PM7_Back_Donation_Energy_ev -1.0785

PM7_Electrophilicity_ev 3.003973226703755

OPENEYE_Name ~{S}-[2-[3-[[(2~{S})-2-hydroxy-3,3-dimethyl-4-phosphonooxy-butanoyl]amino]propanoylamino]ethyl] octanethioate

SMILES C(=O)(CCNC(=O)C(C(C)(C)COP(=O)(O)O)O)NCCSC(=O)CCCCCCC

Canonical_SMILES CCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](C(COP(=O)(O)O)(C)C)O

InChI 1/C19H37N2O8PS/c1-4-5-6-7-8-9-16(23)31-13-12-20-15(22)10-11-21-18(25)17(24)19(2,3)14-29-30(26,27)28/h17,24H,4-14H2,1-3H3,(H,20,22)(H,21,25)(H2,26,27,28)/f/h20-21,26-27H

InChI_3D 1S/C19H37N2O8PS/c1-4-5-6-7-8-9-16(23)31-13-12-20-15(22)10-11-21-18(25)17(24)19(2,3)14-29-30(26,27)28/h17,24H,4-14H2,1-3H3,(H,20,22)(H,21,25)(H2,26,27,28)/t17-/m1/s1

AuxInfo 1/1/N:4,5,6,9,11,13,12,10,8,7,14,15,17,16,1,3,18,2,19,20,21,22,24,26,23,25,27,28,29,30,31/E:(2,3)(26,27,28)/F:4,5,6,9,11,13,12,10,8,7,14,15,17,16,1,3,18,2,19,20,21,22,24,26,23,27,28,25,29,30,31/E:(2,3)(26,27)/rA:68cCCCCCCCCCCCCCCCCCCCNNOOOOOOOOPSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s1;s3;s4;s8;s9;s10;s11s12;s7;;;s15;s2;s5s6s16s18;s1s15;s2s14;d1;d2;d3;;s18;;;s16;d25s27s28s29;s3s17;s4;s4;s4;s5;s5;s5;s6;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s20;s21;s26;s27;s28;/rC:;-2.5,-2.5981,0;.5,4.3301,0;4,10.3923,0;-4,-5.1962,0;-2.634,-4.8301,0;-.5,-.866,0;1,5.1962,0;3.5,9.5263,0;1.5,6.0622,0;3,8.6603,0;2,6.9282,0;2.5,7.7942,0;-1,-1.7321,0;0,1.7321,0;-4.366,-3.8301,0;.5,2.5981,0;-3,-3.4641,0;-3.5,-4.3301,0;-.5,.866,0;-1.5,-2.5981,0;1,0,0;-3,-1.7321,0;-.5,4.3301,0;-6.9641,-2.3301,0;-3.866,-2.9641,0;-6.5981,-3.6962,0;-5.5981,-1.9641,0;-5.2321,-3.3301,0;-6.0981,-2.8301,0;1,3.4641,0;3.567,10.6423,0;4.433,10.1423,0;4.25,10.8253,0;-4.433,-4.9462,0;-3.567,-5.4462,0;-4.25,-5.6292,0;-2.884,-5.2631,0;-2.384,-4.3971,0;-2.201,-5.0801,0;-.933,-.616,0;-.067,-1.116,0;.567,5.4462,0;1.433,4.9462,0;3.933,9.2763,0;3.067,9.7763,0;1.067,6.3122,0;1.933,5.8122,0;3.433,8.4103,0;2.567,8.9103,0;1.567,7.1782,0;2.433,6.6782,0;2.933,7.5442,0;2.067,8.0442,0;-1.433,-1.4821,0;-.567,-1.9821,0;.433,1.4821,0;-.433,1.9821,0;-4.116,-3.3971,0;-4.616,-4.2631,0;.067,2.8481,0;.933,2.3481,0;-2.567,-3.7141,0;-1,.866,0;-1.25,-3.0311,0;-3.866,-2.4641,0;-7.0981,-3.6962,0;-5.0981,-1.9641,0;

Duplicates DB08586

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08586.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08586.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08586.sdf

Formula	C₁₉H₃₇N₂O₈PS
MW	484.54
InChIKey	JIQRMRIKUIPMRV-MSUPHBAFNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	68
Number_Heavy_Atoms	31
Number_Rings	0
Number_Bonds	67
Rotat_Bonds	23
Unbranched_Chain	7
Chiral_Centers	1
ONatoms	10
HB_Donor	5
HB_Acceptor	7
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	10
Lipinski_Violations	0
XLogP3	0
XLogP	1.47
logP	2.5074
PSA	197.37
MR	120.215
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-476.33663
PM7_Total_Energy_ev	-5925.87342
PM7_Electronic_Energy_ev	-56343.86538
PM7_Dipole_Debye	5.38702
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.405
PM7_LUMO_Energy_ev	-0.777
PM7_COSMO_Area_square_ang	426.99
PM7_COSMO_Volue_cubic_ang	589.79
PM7_Electron_Affinity_ev	0.777
PM7_Ionization_Energy_ev	9.405
PM7_Energy_Gap_ev	8.628
PM7_Global_Hardness_ev	4.314
PM7_Global_Softness_ev	0.23180343069077422
PM7_Chemical_Potential_ev	-5.091
PM7_Electronigativity_ev	5.091
PM7_Back_Donation_Energy_ev	-1.0785
PM7_Electrophilicity_ev	3.003973226703755
OPENEYE_Name	~{S}-[2-[3-[[(2~{S})-2-hydroxy-3,3-dimethyl-4-phosphonooxy-butanoyl]amino]propanoylamino]ethyl] octanethioate
SMILES	C(=O)(CCNC(=O)C(C(C)(C)COP(=O)(O)O)O)NCCSC(=O)CCCCCCC
Canonical_SMILES	CCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](C(COP(=O)(O)O)(C)C)O
InChI	1/C19H37N2O8PS/c1-4-5-6-7-8-9-16(23)31-13-12-20-15(22)10-11-21-18(25)17(24)19(2,3)14-29-30(26,27)28/h17,24H,4-14H2,1-3H3,(H,20,22)(H,21,25)(H2,26,27,28)/f/h20-21,26-27H
InChI_3D	1S/C19H37N2O8PS/c1-4-5-6-7-8-9-16(23)31-13-12-20-15(22)10-11-21-18(25)17(24)19(2,3)14-29-30(26,27)28/h17,24H,4-14H2,1-3H3,(H,20,22)(H,21,25)(H2,26,27,28)/t17-/m1/s1
AuxInfo	1/1/N:4,5,6,9,11,13,12,10,8,7,14,15,17,16,1,3,18,2,19,20,21,22,24,26,23,25,27,28,29,30,31/E:(2,3)(26,27,28)/F:4,5,6,9,11,13,12,10,8,7,14,15,17,16,1,3,18,2,19,20,21,22,24,26,23,27,28,25,29,30,31/E:(2,3)(26,27)/rA:68cCCCCCCCCCCCCCCCCCCCNNOOOOOOOOPSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s1;s3;s4;s8;s9;s10;s11s12;s7;;;s15;s2;s5s6s16s18;s1s15;s2s14;d1;d2;d3;;s18;;;s16;d25s27s28s29;s3s17;s4;s4;s4;s5;s5;s5;s6;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s20;s21;s26;s27;s28;/rC:;-2.5,-2.5981,0;.5,4.3301,0;4,10.3923,0;-4,-5.1962,0;-2.634,-4.8301,0;-.5,-.866,0;1,5.1962,0;3.5,9.5263,0;1.5,6.0622,0;3,8.6603,0;2,6.9282,0;2.5,7.7942,0;-1,-1.7321,0;0,1.7321,0;-4.366,-3.8301,0;.5,2.5981,0;-3,-3.4641,0;-3.5,-4.3301,0;-.5,.866,0;-1.5,-2.5981,0;1,0,0;-3,-1.7321,0;-.5,4.3301,0;-6.9641,-2.3301,0;-3.866,-2.9641,0;-6.5981,-3.6962,0;-5.5981,-1.9641,0;-5.2321,-3.3301,0;-6.0981,-2.8301,0;1,3.4641,0;3.567,10.6423,0;4.433,10.1423,0;4.25,10.8253,0;-4.433,-4.9462,0;-3.567,-5.4462,0;-4.25,-5.6292,0;-2.884,-5.2631,0;-2.384,-4.3971,0;-2.201,-5.0801,0;-.933,-.616,0;-.067,-1.116,0;.567,5.4462,0;1.433,4.9462,0;3.933,9.2763,0;3.067,9.7763,0;1.067,6.3122,0;1.933,5.8122,0;3.433,8.4103,0;2.567,8.9103,0;1.567,7.1782,0;2.433,6.6782,0;2.933,7.5442,0;2.067,8.0442,0;-1.433,-1.4821,0;-.567,-1.9821,0;.433,1.4821,0;-.433,1.9821,0;-4.116,-3.3971,0;-4.616,-4.2631,0;.067,2.8481,0;.933,2.3481,0;-2.567,-3.7141,0;-1,.866,0;-1.25,-3.0311,0;-3.866,-2.4641,0;-7.0981,-3.6962,0;-5.0981,-1.9641,0;
Duplicates	DB08586
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08586.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08586.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08586.sdf