CompChem-Database: compound details

CompChem-Database: details for selected entry

DB08585 (8200)

Formula C₁₇H₃₃N₂O₈PS

MW 456.49

InChIKey KGMBPSVUBJAAEN-NOEHZTNQNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 62

Number_Heavy_Atoms 29

Number_Rings 0

Number_Bonds 61

Rotat_Bonds 21

Unbranched_Chain 5

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 0.49

logP 1.7272

PSA 197.37

MR 110.601

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -461.26258

PM7_Total_Energy_ev -5625.94842

PM7_Electronic_Energy_ev -49836.34644

PM7_Dipole_Debye 2.86644

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.239

PM7_LUMO_Energy_ev -0.643

PM7_COSMO_Area_square_ang 401.06

PM7_COSMO_Volue_cubic_ang 562.92

PM7_Electron_Affinity_ev 0.643

PM7_Ionization_Energy_ev 9.239

PM7_Energy_Gap_ev 8.596

PM7_Global_Hardness_ev 4.298

PM7_Global_Softness_ev 0.23266635644485809

PM7_Chemical_Potential_ev -4.941

PM7_Electronigativity_ev 4.941

PM7_Back_Donation_Energy_ev -1.0745

PM7_Electrophilicity_ev 2.8400978362028853

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

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

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

InChI 1/C17H33N2O8PS/c1-4-5-6-7-14(21)29-11-10-18-13(20)8-9-19-16(23)15(22)17(2,3)12-27-28(24,25)26/h15,22H,4-12H2,1-3H3,(H,18,20)(H,19,23)(H2,24,25,26)/f/h18-19,24-25H

InChI_3D 1S/C17H33N2O8PS/c1-4-5-6-7-14(21)29-11-10-18-13(20)8-9-19-16(23)15(22)17(2,3)12-27-28(24,25)26/h15,22H,4-12H2,1-3H3,(H,18,20)(H,19,23)(H2,24,25,26)/t15-/m1/s1

AuxInfo 1/1/N:4,5,6,9,11,10,8,7,12,13,15,14,1,3,16,2,17,18,19,20,22,24,21,23,25,26,27,28,29/E:(2,3)(24,25,26)/F:4,5,6,9,11,10,8,7,12,13,15,14,1,3,16,2,17,18,19,20,22,24,21,25,26,23,27,28,29/E:(2,3)(24,25)/rA:62cCCCCCCCCCCCCCCCCCNNOOOOOOOOPSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s1;s3;s4;s8;s9s10;s7;;;s13;s2;s5s6s14s16;s1s13;s2s12;d1;d2;d3;;s16;;;s14;d23s25s26s27;s3s15;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;s18;s19;s24;s25;s26;/rC:;-2.5,-2.5981,0;.5,4.3301,0;3,8.6603,0;-4,-5.1962,0;-2.634,-4.8301,0;-.5,-.866,0;1,5.1962,0;2.5,7.7942,0;1.5,6.0622,0;2,6.9282,0;-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;2.567,8.9103,0;3.433,8.4103,0;3.25,9.0933,0;-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;2.933,7.5442,0;2.067,8.0442,0;1.067,6.3122,0;1.933,5.8122,0;2.433,6.6782,0;1.567,7.1782,0;-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 DB08585

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08585.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08585.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08585.sdf

Formula	C₁₇H₃₃N₂O₈PS
MW	456.49
InChIKey	KGMBPSVUBJAAEN-NOEHZTNQNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	62
Number_Heavy_Atoms	29
Number_Rings	0
Number_Bonds	61
Rotat_Bonds	21
Unbranched_Chain	5
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	0.49
logP	1.7272
PSA	197.37
MR	110.601
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-461.26258
PM7_Total_Energy_ev	-5625.94842
PM7_Electronic_Energy_ev	-49836.34644
PM7_Dipole_Debye	2.86644
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.239
PM7_LUMO_Energy_ev	-0.643
PM7_COSMO_Area_square_ang	401.06
PM7_COSMO_Volue_cubic_ang	562.92
PM7_Electron_Affinity_ev	0.643
PM7_Ionization_Energy_ev	9.239
PM7_Energy_Gap_ev	8.596
PM7_Global_Hardness_ev	4.298
PM7_Global_Softness_ev	0.23266635644485809
PM7_Chemical_Potential_ev	-4.941
PM7_Electronigativity_ev	4.941
PM7_Back_Donation_Energy_ev	-1.0745
PM7_Electrophilicity_ev	2.8400978362028853
OPENEYE_Name	~{S}-[2-[3-[[(2~{S})-2-hydroxy-3,3-dimethyl-4-phosphonooxy-butanoyl]amino]propanoylamino]ethyl] hexanethioate
SMILES	C(=O)(CCNC(=O)C(C(C)(C)COP(=O)(O)O)O)NCCSC(=O)CCCCC
Canonical_SMILES	CCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](C(COP(=O)(O)O)(C)C)O
InChI	1/C17H33N2O8PS/c1-4-5-6-7-14(21)29-11-10-18-13(20)8-9-19-16(23)15(22)17(2,3)12-27-28(24,25)26/h15,22H,4-12H2,1-3H3,(H,18,20)(H,19,23)(H2,24,25,26)/f/h18-19,24-25H
InChI_3D	1S/C17H33N2O8PS/c1-4-5-6-7-14(21)29-11-10-18-13(20)8-9-19-16(23)15(22)17(2,3)12-27-28(24,25)26/h15,22H,4-12H2,1-3H3,(H,18,20)(H,19,23)(H2,24,25,26)/t15-/m1/s1
AuxInfo	1/1/N:4,5,6,9,11,10,8,7,12,13,15,14,1,3,16,2,17,18,19,20,22,24,21,23,25,26,27,28,29/E:(2,3)(24,25,26)/F:4,5,6,9,11,10,8,7,12,13,15,14,1,3,16,2,17,18,19,20,22,24,21,25,26,23,27,28,29/E:(2,3)(24,25)/rA:62cCCCCCCCCCCCCCCCCCNNOOOOOOOOPSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s1;s3;s4;s8;s9s10;s7;;;s13;s2;s5s6s14s16;s1s13;s2s12;d1;d2;d3;;s16;;;s14;d23s25s26s27;s3s15;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;s18;s19;s24;s25;s26;/rC:;-2.5,-2.5981,0;.5,4.3301,0;3,8.6603,0;-4,-5.1962,0;-2.634,-4.8301,0;-.5,-.866,0;1,5.1962,0;2.5,7.7942,0;1.5,6.0622,0;2,6.9282,0;-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;2.567,8.9103,0;3.433,8.4103,0;3.25,9.0933,0;-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;2.933,7.5442,0;2.067,8.0442,0;1.067,6.3122,0;1.933,5.8122,0;2.433,6.6782,0;1.567,7.1782,0;-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	DB08585
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08585.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08585.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08585.sdf