CompChem-Database: compound details

CompChem-Database: details for selected entry

DB08405 (8006)

Formula C₁₈H₃₅N₂O₇PS

MW 454.52

InChIKey IPSBILXXAVXCDA-IDJAQPNBNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 64

Number_Heavy_Atoms 29

Number_Rings 0

Number_Bonds 63

Rotat_Bonds 21

Unbranched_Chain 6

Chiral_Centers 1

ONatoms 9

HB_Donor 4

HB_Acceptor 6

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 1.7

logP 2.4066

PSA 190.8

MR 114.584

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -403.97353

PM7_Total_Energy_ev -5479.64514

PM7_Electronic_Energy_ev -49802.56336

PM7_Dipole_Debye 3.2465

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.371

PM7_LUMO_Energy_ev -0.804

PM7_COSMO_Area_square_ang 412.52

PM7_COSMO_Volue_cubic_ang 559.01

PM7_Electron_Affinity_ev 0.804

PM7_Ionization_Energy_ev 9.371

PM7_Energy_Gap_ev 8.567

PM7_Global_Hardness_ev 4.2835

PM7_Global_Softness_ev 0.2334539512081242

PM7_Chemical_Potential_ev -5.0875

PM7_Electronigativity_ev 5.0875

PM7_Back_Donation_Energy_ev -1.070875

PM7_Electrophilicity_ev 3.0212041846620754

OPENEYE_Name [(3~{R})-4-[[3-(2-heptanoylsulfanylethylamino)-3-oxo-propyl]amino]-3-hydroxy-2,2-dimethyl-4-oxo-butoxy]phosphinic acid

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

Canonical_SMILES CCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(CO[P@@H](=O)O)(C)C)O

InChI 1/C18H35N2O7PS/c1-4-5-6-7-8-15(22)29-12-11-19-14(21)9-10-20-17(24)16(23)18(2,3)13-27-28(25)26/h16,23,28H,4-13H2,1-3H3,(H,19,21)(H,20,24)(H,25,26)/f/h19-20,25H

InChI_3D 1S/C18H35N2O7PS/c1-4-5-6-7-8-15(22)29-12-11-19-14(21)9-10-20-17(24)16(23)18(2,3)13-27-28(25)26/h16,23,28H,4-13H2,1-3H3,(H,19,21)(H,20,24)(H,25,26)/t16-/m0/s1

AuxInfo 1/1/N:4,5,6,9,11,12,10,8,7,13,14,16,15,1,3,17,2,18,19,20,21,23,25,22,24,26,27,28,29/E:(2,3)(25,26)/F:4,5,6,9,11,12,10,8,7,13,14,16,15,1,3,17,2,18,19,20,21,23,25,22,26,24,27,28,29/E:(2,3)/CRV:28.5/rA:64cCCCCCCCCCCCCCCCCCCNNOOOOOOOPSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s1;s3;s4;s8;s9;s10s11;s7;;;s14;s2;s5s6s15s17;s1s14;s2s13;d1;d2;d3;;s17;;s15;d24s26s27;s3s16;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;s19;s20;s25;s26;s28;/rC:;-2.5,-2.5981,0;.5,4.3301,0;3.5,9.5263,0;-4,-5.1962,0;-2.634,-4.8301,0;-.5,-.866,0;1,5.1962,0;3,8.6603,0;1.5,6.0622,0;2.5,7.7942,0;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;-5.5981,-1.9641,0;-3.866,-2.9641,0;-6.9641,-2.3301,0;-5.2321,-3.3301,0;-6.0981,-2.8301,0;1,3.4641,0;3.067,9.7763,0;3.933,9.2763,0;3.75,9.9593,0;-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;3.433,8.4103,0;2.567,8.9103,0;1.067,6.3122,0;1.933,5.8122,0;2.933,7.5442,0;2.067,8.0442,0;1.567,7.1782,0;2.433,6.6782,0;-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;-6.9641,-1.8301,0;-6.3481,-3.2631,0;

Duplicates DB08405

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08405.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08405.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08405.sdf

Formula	C₁₈H₃₅N₂O₇PS
MW	454.52
InChIKey	IPSBILXXAVXCDA-IDJAQPNBNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	64
Number_Heavy_Atoms	29
Number_Rings	0
Number_Bonds	63
Rotat_Bonds	21
Unbranched_Chain	6
Chiral_Centers	1
ONatoms	9
HB_Donor	4
HB_Acceptor	6
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	1.7
logP	2.4066
PSA	190.8
MR	114.584
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-403.97353
PM7_Total_Energy_ev	-5479.64514
PM7_Electronic_Energy_ev	-49802.56336
PM7_Dipole_Debye	3.2465
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.371
PM7_LUMO_Energy_ev	-0.804
PM7_COSMO_Area_square_ang	412.52
PM7_COSMO_Volue_cubic_ang	559.01
PM7_Electron_Affinity_ev	0.804
PM7_Ionization_Energy_ev	9.371
PM7_Energy_Gap_ev	8.567
PM7_Global_Hardness_ev	4.2835
PM7_Global_Softness_ev	0.2334539512081242
PM7_Chemical_Potential_ev	-5.0875
PM7_Electronigativity_ev	5.0875
PM7_Back_Donation_Energy_ev	-1.070875
PM7_Electrophilicity_ev	3.0212041846620754
OPENEYE_Name	[(3~{R})-4-[[3-(2-heptanoylsulfanylethylamino)-3-oxo-propyl]amino]-3-hydroxy-2,2-dimethyl-4-oxo-butoxy]phosphinic acid
SMILES	C(=O)(CCNC(=O)C(C(C)(C)COP(=O)O)O)NCCSC(=O)CCCCCC
Canonical_SMILES	CCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(CO[P@@H](=O)O)(C)C)O
InChI	1/C18H35N2O7PS/c1-4-5-6-7-8-15(22)29-12-11-19-14(21)9-10-20-17(24)16(23)18(2,3)13-27-28(25)26/h16,23,28H,4-13H2,1-3H3,(H,19,21)(H,20,24)(H,25,26)/f/h19-20,25H
InChI_3D	1S/C18H35N2O7PS/c1-4-5-6-7-8-15(22)29-12-11-19-14(21)9-10-20-17(24)16(23)18(2,3)13-27-28(25)26/h16,23,28H,4-13H2,1-3H3,(H,19,21)(H,20,24)(H,25,26)/t16-/m0/s1
AuxInfo	1/1/N:4,5,6,9,11,12,10,8,7,13,14,16,15,1,3,17,2,18,19,20,21,23,25,22,24,26,27,28,29/E:(2,3)(25,26)/F:4,5,6,9,11,12,10,8,7,13,14,16,15,1,3,17,2,18,19,20,21,23,25,22,26,24,27,28,29/E:(2,3)/CRV:28.5/rA:64cCCCCCCCCCCCCCCCCCCNNOOOOOOOPSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s1;s3;s4;s8;s9;s10s11;s7;;;s14;s2;s5s6s15s17;s1s14;s2s13;d1;d2;d3;;s17;;s15;d24s26s27;s3s16;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;s19;s20;s25;s26;s28;/rC:;-2.5,-2.5981,0;.5,4.3301,0;3.5,9.5263,0;-4,-5.1962,0;-2.634,-4.8301,0;-.5,-.866,0;1,5.1962,0;3,8.6603,0;1.5,6.0622,0;2.5,7.7942,0;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;-5.5981,-1.9641,0;-3.866,-2.9641,0;-6.9641,-2.3301,0;-5.2321,-3.3301,0;-6.0981,-2.8301,0;1,3.4641,0;3.067,9.7763,0;3.933,9.2763,0;3.75,9.9593,0;-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;3.433,8.4103,0;2.567,8.9103,0;1.067,6.3122,0;1.933,5.8122,0;2.933,7.5442,0;2.067,8.0442,0;1.567,7.1782,0;2.433,6.6782,0;-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;-6.9641,-1.8301,0;-6.3481,-3.2631,0;
Duplicates	DB08405
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08405.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08405.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08405.sdf