CompChem-Database: compound details

CompChem-Database: details for selected entry

DB11190 (9063)

Formula C₂₂H₄₂N₄O₈S₂

MW 554.72

InChIKey DJWYOLJPSHDSAL-YKMMICOTNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 78

Number_Heavy_Atoms 36

Number_Rings 0

Number_Bonds 77

Rotat_Bonds 27

Unbranched_Chain 8

Chiral_Centers 2

ONatoms 12

HB_Donor 8

HB_Acceptor 8

OpenEye_HB_Donors 8

OpenEye_HB_Acceptors 8

Lipinski_HB_Donors 8

Lipinski_HB_Acceptors 12

Lipinski_Violations 3

XLogP3 0

XLogP -1.44

logP -0.0648

PSA 247.92

MR 139.184

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -414.21372

PM7_Total_Energy_ev -6733.12391

PM7_Electronic_Energy_ev -71428.33929

PM7_Dipole_Debye 5.7196

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.871

PM7_LUMO_Energy_ev -0.931

PM7_COSMO_Area_square_ang 469.77

PM7_COSMO_Volue_cubic_ang 694.2

PM7_Electron_Affinity_ev 0.931

PM7_Ionization_Energy_ev 8.871

PM7_Energy_Gap_ev 7.94

PM7_Global_Hardness_ev 3.97

PM7_Global_Softness_ev 0.2518891687657431

PM7_Chemical_Potential_ev -4.901

PM7_Electronigativity_ev 4.901

PM7_Back_Donation_Energy_ev -0.9925

PM7_Electrophilicity_ev 3.025163853904282

OPENEYE_Name (2~{R})-~{N}-[3-[2-[2-[3-[[(2~{R})-2,4-dihydroxy-3,3-dimethyl-butanoyl]amino]propanoylamino]ethyldisulfanyl]ethylamino]-3-oxo-propyl]-2,4-dihydroxy-3,3-dimethyl-butanamide

SMILES C(=O)(CCNC(=O)C(C(C)(C)CO)O)NCCSSCCNC(=O)CCNC(=O)C(C(C)(C)CO)O

Canonical_SMILES OCC([C@H](C(=O)NCCC(=O)NCCSSCCNC(=O)CCNC(=O)[C@@H](C(CO)(C)C)O)O)(C)C

InChI 1/C22H42N4O8S2/c1-21(2,13-27)17(31)19(33)25-7-5-15(29)23-9-11-35-36-12-10-24-16(30)6-8-26-20(34)18(32)22(3,4)14-28/h17-18,27-28,31-32H,5-14H2,1-4H3,(H,23,29)(H,24,30)(H,25,33)(H,26,34)/f/h23-26H

InChI_3D 1S/C22H42N4O8S2/c1-21(2,13-27)17(31)19(33)25-7-5-15(29)23-9-11-35-36-12-10-24-16(30)6-8-26-20(34)18(32)22(3,4)14-28/h17-18,27-28,31-32H,5-14H2,1-4H3,(H,23,29)(H,24,30)(H,25,33)(H,26,34)/t17-,18-/m0/s1

AuxInfo 1/1/N:5,6,7,8,9,10,11,12,13,14,17,18,15,16,1,2,19,20,3,4,21,22,23,24,25,26,31,32,27,28,33,34,29,30,35,36/E:(1,2,3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)(25,26)(27,28)(29,30)(31,32)(33,34)(35,36)/gE:(1,2)(3,4)/F:m/E:m/rA:78cCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOOOOSSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s1;s2;s9;s10;;;;;s13;s14;s3;s4;s5s6s15s19;s7s8s16s20;s1s13;s2s14;s3s11;s4s12;d1;d2;d3;d4;s15;s16;s19;s20;s17;s18s35;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s23;s24;s25;s26;s31;s32;s33;s34;/rC:;-7.5,2.5981,0;-2.5,-2.5981,0;-11,1.7321,0;-4,-5.1962,0;-2.634,-4.8301,0;-14,1.7321,0;-13,2.7321,0;-.5,-.866,0;-8.5,2.5981,0;-1,-1.7321,0;-9.5,2.5981,0;-1.5,.866,0;-6,1.7321,0;-4.366,-3.8301,0;-13,.7321,0;-2.5,.866,0;-5,1.7321,0;-3,-3.4641,0;-12,1.7321,0;-3.5,-4.3301,0;-13,1.7321,0;-.5,.866,0;-7,1.7321,0;-1.5,-2.5981,0;-10.5,2.5981,0;1,0,0;-7,3.4641,0;-3,-1.7321,0;-10.5,.866,0;-5.2321,-3.3301,0;-13,-.2679,0;-3.866,-2.9641,0;-12,.7321,0;-3.5,.866,0;-4,1.7321,0;-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;-14,1.2321,0;-14,2.2321,0;-14.5,1.7321,0;-13.5,2.7321,0;-12.5,2.7321,0;-13,3.2321,0;-.933,-.616,0;-.067,-1.116,0;-8.5,2.0981,0;-8.5,3.0981,0;-1.433,-1.4821,0;-.567,-1.9821,0;-9.5,2.0981,0;-9.5,3.0981,0;-1.5,.366,0;-1.5,1.366,0;-6,2.2321,0;-6,1.2321,0;-4.116,-3.3971,0;-4.616,-4.2631,0;-12.5,.7321,0;-13.5,.7321,0;-2.5,1.366,0;-2.5,.366,0;-5,1.2321,0;-5,2.2321,0;-2.567,-3.7141,0;-12,2.2321,0;-.25,1.299,0;-7.25,1.299,0;-1.25,-3.0311,0;-10.75,3.0311,0;-5.2321,-2.8301,0;-12.567,-.5179,0;-3.866,-2.4641,0;-11.567,.4821,0;

Duplicates DB11190

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011000-0000011249/DB11190.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011000-0000011249/DB11190.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011000-0000011249/DB11190.sdf

Formula	C₂₂H₄₂N₄O₈S₂
MW	554.72
InChIKey	DJWYOLJPSHDSAL-YKMMICOTNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	78
Number_Heavy_Atoms	36
Number_Rings	0
Number_Bonds	77
Rotat_Bonds	27
Unbranched_Chain	8
Chiral_Centers	2
ONatoms	12
HB_Donor	8
HB_Acceptor	8
OpenEye_HB_Donors	8
OpenEye_HB_Acceptors	8
Lipinski_HB_Donors	8
Lipinski_HB_Acceptors	12
Lipinski_Violations	3
XLogP3	0
XLogP	-1.44
logP	-0.0648
PSA	247.92
MR	139.184
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-414.21372
PM7_Total_Energy_ev	-6733.12391
PM7_Electronic_Energy_ev	-71428.33929
PM7_Dipole_Debye	5.7196
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.871
PM7_LUMO_Energy_ev	-0.931
PM7_COSMO_Area_square_ang	469.77
PM7_COSMO_Volue_cubic_ang	694.2
PM7_Electron_Affinity_ev	0.931
PM7_Ionization_Energy_ev	8.871
PM7_Energy_Gap_ev	7.94
PM7_Global_Hardness_ev	3.97
PM7_Global_Softness_ev	0.2518891687657431
PM7_Chemical_Potential_ev	-4.901
PM7_Electronigativity_ev	4.901
PM7_Back_Donation_Energy_ev	-0.9925
PM7_Electrophilicity_ev	3.025163853904282
OPENEYE_Name	(2~{R})-~{N}-[3-[2-[2-[3-[[(2~{R})-2,4-dihydroxy-3,3-dimethyl-butanoyl]amino]propanoylamino]ethyldisulfanyl]ethylamino]-3-oxo-propyl]-2,4-dihydroxy-3,3-dimethyl-butanamide
SMILES	C(=O)(CCNC(=O)C(C(C)(C)CO)O)NCCSSCCNC(=O)CCNC(=O)C(C(C)(C)CO)O
Canonical_SMILES	OCC([C@H](C(=O)NCCC(=O)NCCSSCCNC(=O)CCNC(=O)[C@@H](C(CO)(C)C)O)O)(C)C
InChI	1/C22H42N4O8S2/c1-21(2,13-27)17(31)19(33)25-7-5-15(29)23-9-11-35-36-12-10-24-16(30)6-8-26-20(34)18(32)22(3,4)14-28/h17-18,27-28,31-32H,5-14H2,1-4H3,(H,23,29)(H,24,30)(H,25,33)(H,26,34)/f/h23-26H
InChI_3D	1S/C22H42N4O8S2/c1-21(2,13-27)17(31)19(33)25-7-5-15(29)23-9-11-35-36-12-10-24-16(30)6-8-26-20(34)18(32)22(3,4)14-28/h17-18,27-28,31-32H,5-14H2,1-4H3,(H,23,29)(H,24,30)(H,25,33)(H,26,34)/t17-,18-/m0/s1
AuxInfo	1/1/N:5,6,7,8,9,10,11,12,13,14,17,18,15,16,1,2,19,20,3,4,21,22,23,24,25,26,31,32,27,28,33,34,29,30,35,36/E:(1,2,3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)(25,26)(27,28)(29,30)(31,32)(33,34)(35,36)/gE:(1,2)(3,4)/F:m/E:m/rA:78cCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOOOOSSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s1;s2;s9;s10;;;;;s13;s14;s3;s4;s5s6s15s19;s7s8s16s20;s1s13;s2s14;s3s11;s4s12;d1;d2;d3;d4;s15;s16;s19;s20;s17;s18s35;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s23;s24;s25;s26;s31;s32;s33;s34;/rC:;-7.5,2.5981,0;-2.5,-2.5981,0;-11,1.7321,0;-4,-5.1962,0;-2.634,-4.8301,0;-14,1.7321,0;-13,2.7321,0;-.5,-.866,0;-8.5,2.5981,0;-1,-1.7321,0;-9.5,2.5981,0;-1.5,.866,0;-6,1.7321,0;-4.366,-3.8301,0;-13,.7321,0;-2.5,.866,0;-5,1.7321,0;-3,-3.4641,0;-12,1.7321,0;-3.5,-4.3301,0;-13,1.7321,0;-.5,.866,0;-7,1.7321,0;-1.5,-2.5981,0;-10.5,2.5981,0;1,0,0;-7,3.4641,0;-3,-1.7321,0;-10.5,.866,0;-5.2321,-3.3301,0;-13,-.2679,0;-3.866,-2.9641,0;-12,.7321,0;-3.5,.866,0;-4,1.7321,0;-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;-14,1.2321,0;-14,2.2321,0;-14.5,1.7321,0;-13.5,2.7321,0;-12.5,2.7321,0;-13,3.2321,0;-.933,-.616,0;-.067,-1.116,0;-8.5,2.0981,0;-8.5,3.0981,0;-1.433,-1.4821,0;-.567,-1.9821,0;-9.5,2.0981,0;-9.5,3.0981,0;-1.5,.366,0;-1.5,1.366,0;-6,2.2321,0;-6,1.2321,0;-4.116,-3.3971,0;-4.616,-4.2631,0;-12.5,.7321,0;-13.5,.7321,0;-2.5,1.366,0;-2.5,.366,0;-5,1.2321,0;-5,2.2321,0;-2.567,-3.7141,0;-12,2.2321,0;-.25,1.299,0;-7.25,1.299,0;-1.25,-3.0311,0;-10.75,3.0311,0;-5.2321,-2.8301,0;-12.567,-.5179,0;-3.866,-2.4641,0;-11.567,.4821,0;
Duplicates	DB11190
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011000-0000011249/DB11190.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011000-0000011249/DB11190.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011000-0000011249/DB11190.sdf