CompChem-Database: compound details

CompChem-Database: details for selected entry

DB03295_p7 (3573)

Formula C₁₇H₃₆N₆O₅S

MW 436.57

InChIKey NEDQLXHBVHSKNV-ZOUQQDLVNA-P

Entry_Date 2023-09-01

Net_Charge 2

Number_Atoms 66

Number_Heavy_Atoms 29

Number_Rings 0

Number_Bonds 65

Rotat_Bonds 22

Unbranched_Chain 10

Chiral_Centers 2

ONatoms 11

HB_Donor 7

HB_Acceptor 5

OpenEye_HB_Donors 12

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 11

Lipinski_Violations 2

XLogP3 0

XLogP -4.38

logP -3.743

PSA 235.29

MR 114.528

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 59.45522

PM7_Total_Energy_ev -5332.77332

PM7_Electronic_Energy_ev -49803.3667

PM7_Dipole_Debye 11.0447

PM7_Point_Group C1

PM7_HOMO_Energy_ev -13.284

PM7_LUMO_Energy_ev -4.796

PM7_COSMO_Area_square_ang 409.11

PM7_COSMO_Volue_cubic_ang 535.92

PM7_Electron_Affinity_ev 4.796

PM7_Ionization_Energy_ev 13.284

PM7_Energy_Gap_ev 8.488

PM7_Global_Hardness_ev 4.244

PM7_Global_Softness_ev 0.235626767200754

PM7_Chemical_Potential_ev -9.04

PM7_Electronigativity_ev 9.04

PM7_Back_Donation_Energy_ev -1.061

PM7_Electrophilicity_ev 9.62789820923657

OPENEYE_Name (2~{S})-2-azaniumyl-5-[[(1~{R})-2-[[2-[3-(4-azaniumylbutylammonio)propylamino]-2-oxo-ethyl]amino]-2-oxo-1-(sulfanylmethyl)ethyl]amino]-5-oxo-pentanoate

SMILES C(=O)(CCC(C(=O)[O-])[NH3+])NC(C(=O)NCC(=O)NCCC[NH2+]CCCC[NH3+])CS

Canonical_SMILES SC[C@@H](C(=O)NCC(=O)NCCC[NH2+]CCCC[NH3+])NC(=O)CC[C@@H](C(=O)O)[NH3+]

InChI 1/C17H34N6O5S/c18-6-1-2-7-20-8-3-9-21-15(25)10-22-16(26)13(11-29)23-14(24)5-4-12(19)17(27)28/h12-13,20,29H,1-11,18-19H2,(H,21,25)(H,22,26)(H,23,24)(H,27,28)/p+2/fC17H36N6O5S/h18-23H/q+2

InChI_3D 1S/C17H34N6O5S/c18-6-1-2-7-20-8-3-9-21-15(25)10-22-16(26)13(11-29)23-14(24)5-4-12(19)17(27)28/h12-13,20,29H,1-11,18-19H2,(H,21,25)(H,22,26)(H,23,24)(H,27,28)/p+3/t12-,13-/m0/s1

AuxInfo 1/1/N:8,9,10,7,5,11,12,14,13,6,15,17,16,1,2,3,4,18,19,23,21,20,22,24,25,26,27,28,29/E:(27,28)/F:m/E:m/rA:65cCCCCCCCCCCCCCCCCCN+N+NNNN+OOOOO-SHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s2;s5;;s8;;s8;s9;s10;s10;;s3s15;s4s7;s11;s17;s3s6;s2s13;s1s16;s12s14;d1;d2;d3;d4;s4;s15;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s18;s18;s19;s19;s20;s21;s22;s23;s29;s18;s19;s23;/rC:;-2.5981,4.2321,0;-.866,2.2321,0;-.634,-3.0981,0;-.5,-.866,0;-1.7321,3.7321,0;-1,-1.7321,0;-8.6603,8.7321,0;-7.7942,8.2321,0;-4.3301,6.2321,0;-9.5263,9.2321,0;-6.9282,7.7321,0;-3.4641,5.7321,0;-5.1962,6.7321,0;.866,1.2321,0;0,1.7321,0;-1.5,-2.5981,0;-10.3923,9.7321,0;-2,-3.4641,0;-.866,3.2321,0;-2.5981,5.2321,0;-.5,.866,0;-6.0622,7.2321,0;1,0,0;-3.4641,3.7321,0;-1.7321,1.7321,0;.2321,-2.5981,0;-.634,-4.0981,0;1.7321,.7321,0;-.933,-.616,0;-.067,-1.116,0;-1.9821,3.299,0;-1.482,4.1651,0;-1.433,-1.4821,0;-.567,-1.9821,0;-8.4103,9.1651,0;-8.9103,8.299,0;-8.0442,7.799,0;-7.5442,8.6651,0;-4.0801,6.6651,0;-4.5801,5.799,0;-9.2763,9.6651,0;-9.7763,8.799,0;-7.1782,7.299,0;-6.6782,8.1651,0;-3.7141,5.299,0;-3.2141,6.1651,0;-4.9462,7.1651,0;-5.4462,6.299,0;1.116,1.6651,0;.616,.799,0;.25,2.1651,0;-1.933,-2.3481,0;-10.1423,10.1651,0;-10.6423,9.299,0;-2.433,-3.2141,0;-1.567,-3.7141,0;-.433,3.4821,0;-2.1651,5.4821,0;-1,.866,0;-6.3122,6.799,0;2.1651,.9821,0;-10.8253,9.9821,0;-2.25,-3.8971,0;-5.8122,7.6651,0;

Duplicates DB03295_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03295_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03295_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03295_p7.sdf

Formula	C₁₇H₃₆N₆O₅S
MW	436.57
InChIKey	NEDQLXHBVHSKNV-ZOUQQDLVNA-P
Entry_Date	2023-09-01
Net_Charge	2
Number_Atoms	66
Number_Heavy_Atoms	29
Number_Rings	0
Number_Bonds	65
Rotat_Bonds	22
Unbranched_Chain	10
Chiral_Centers	2
ONatoms	11
HB_Donor	7
HB_Acceptor	5
OpenEye_HB_Donors	12
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	11
Lipinski_Violations	2
XLogP3	0
XLogP	-4.38
logP	-3.743
PSA	235.29
MR	114.528
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	59.45522
PM7_Total_Energy_ev	-5332.77332
PM7_Electronic_Energy_ev	-49803.3667
PM7_Dipole_Debye	11.0447
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-13.284
PM7_LUMO_Energy_ev	-4.796
PM7_COSMO_Area_square_ang	409.11
PM7_COSMO_Volue_cubic_ang	535.92
PM7_Electron_Affinity_ev	4.796
PM7_Ionization_Energy_ev	13.284
PM7_Energy_Gap_ev	8.488
PM7_Global_Hardness_ev	4.244
PM7_Global_Softness_ev	0.235626767200754
PM7_Chemical_Potential_ev	-9.04
PM7_Electronigativity_ev	9.04
PM7_Back_Donation_Energy_ev	-1.061
PM7_Electrophilicity_ev	9.62789820923657
OPENEYE_Name	(2~{S})-2-azaniumyl-5-[[(1~{R})-2-[[2-[3-(4-azaniumylbutylammonio)propylamino]-2-oxo-ethyl]amino]-2-oxo-1-(sulfanylmethyl)ethyl]amino]-5-oxo-pentanoate
SMILES	C(=O)(CCC(C(=O)[O-])[NH3+])NC(C(=O)NCC(=O)NCCC[NH2+]CCCC[NH3+])CS
Canonical_SMILES	SC[C@@H](C(=O)NCC(=O)NCCC[NH2+]CCCC[NH3+])NC(=O)CC[C@@H](C(=O)O)[NH3+]
InChI	1/C17H34N6O5S/c18-6-1-2-7-20-8-3-9-21-15(25)10-22-16(26)13(11-29)23-14(24)5-4-12(19)17(27)28/h12-13,20,29H,1-11,18-19H2,(H,21,25)(H,22,26)(H,23,24)(H,27,28)/p+2/fC17H36N6O5S/h18-23H/q+2
InChI_3D	1S/C17H34N6O5S/c18-6-1-2-7-20-8-3-9-21-15(25)10-22-16(26)13(11-29)23-14(24)5-4-12(19)17(27)28/h12-13,20,29H,1-11,18-19H2,(H,21,25)(H,22,26)(H,23,24)(H,27,28)/p+3/t12-,13-/m0/s1
AuxInfo	1/1/N:8,9,10,7,5,11,12,14,13,6,15,17,16,1,2,3,4,18,19,23,21,20,22,24,25,26,27,28,29/E:(27,28)/F:m/E:m/rA:65cCCCCCCCCCCCCCCCCCN+N+NNNN+OOOOO-SHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s2;s5;;s8;;s8;s9;s10;s10;;s3s15;s4s7;s11;s17;s3s6;s2s13;s1s16;s12s14;d1;d2;d3;d4;s4;s15;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s18;s18;s19;s19;s20;s21;s22;s23;s29;s18;s19;s23;/rC:;-2.5981,4.2321,0;-.866,2.2321,0;-.634,-3.0981,0;-.5,-.866,0;-1.7321,3.7321,0;-1,-1.7321,0;-8.6603,8.7321,0;-7.7942,8.2321,0;-4.3301,6.2321,0;-9.5263,9.2321,0;-6.9282,7.7321,0;-3.4641,5.7321,0;-5.1962,6.7321,0;.866,1.2321,0;0,1.7321,0;-1.5,-2.5981,0;-10.3923,9.7321,0;-2,-3.4641,0;-.866,3.2321,0;-2.5981,5.2321,0;-.5,.866,0;-6.0622,7.2321,0;1,0,0;-3.4641,3.7321,0;-1.7321,1.7321,0;.2321,-2.5981,0;-.634,-4.0981,0;1.7321,.7321,0;-.933,-.616,0;-.067,-1.116,0;-1.9821,3.299,0;-1.482,4.1651,0;-1.433,-1.4821,0;-.567,-1.9821,0;-8.4103,9.1651,0;-8.9103,8.299,0;-8.0442,7.799,0;-7.5442,8.6651,0;-4.0801,6.6651,0;-4.5801,5.799,0;-9.2763,9.6651,0;-9.7763,8.799,0;-7.1782,7.299,0;-6.6782,8.1651,0;-3.7141,5.299,0;-3.2141,6.1651,0;-4.9462,7.1651,0;-5.4462,6.299,0;1.116,1.6651,0;.616,.799,0;.25,2.1651,0;-1.933,-2.3481,0;-10.1423,10.1651,0;-10.6423,9.299,0;-2.433,-3.2141,0;-1.567,-3.7141,0;-.433,3.4821,0;-2.1651,5.4821,0;-1,.866,0;-6.3122,6.799,0;2.1651,.9821,0;-10.8253,9.9821,0;-2.25,-3.8971,0;-5.8122,7.6651,0;
Duplicates	DB03295_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03295_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03295_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03295_p7.sdf