CompChem-Database: compound details

CompChem-Database: details for selected entry

DB02553_p7 (2832)

Formula C₃₄H₇₀N₁₂O₁₀S₂

MW 871.12

InChIKey HCMZDPYSWPSKSP-PGGSWQLXNA-R

Entry_Date 2023-09-01

Net_Charge 4

Number_Atoms 130

Number_Heavy_Atoms 58

Number_Rings 0

Number_Bonds 129

Rotat_Bonds 45

Unbranched_Chain 10

Chiral_Centers 4

ONatoms 22

HB_Donor 14

HB_Acceptor 10

OpenEye_HB_Donors 22

OpenEye_HB_Acceptors 10

Lipinski_HB_Donors 12

Lipinski_HB_Acceptors 22

Lipinski_Violations 3

XLogP3 0

XLogP -9.04

logP -6.9506

PSA 443.58

MR 226.267

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 214.51998

PM7_Total_Energy_ev -10634.22094

PM7_Electronic_Energy_ev -141945.8997

PM7_Dipole_Debye 12.15546

PM7_Point_Group C1

PM7_HOMO_Energy_ev -15.803

PM7_LUMO_Energy_ev -8.057

PM7_COSMO_Area_square_ang 756.89

PM7_COSMO_Volue_cubic_ang 1053.46

PM7_Electron_Affinity_ev 8.057

PM7_Ionization_Energy_ev 15.803

PM7_Energy_Gap_ev 7.746

PM7_Global_Hardness_ev 3.873

PM7_Global_Softness_ev 0.2581977794990963

PM7_Chemical_Potential_ev -11.93

PM7_Electronigativity_ev 11.93

PM7_Back_Donation_Energy_ev -0.96825

PM7_Electrophilicity_ev 18.373986573715467

OPENEYE_Name (2~{R})-2-azaniumyl-5-[[(1~{R})-2-[[2-[3-(4-azaniumylbutylammonio)propylamino]-2-oxo-ethyl]amino]-1-[[[(2~{R})-3-[[2-[3-(4-azaniumylbutylammonio)propylamino]-2-oxo-ethyl]amino]-2-[[(4~{R})-4-azaniumyl-4-carboxylato-butanoyl]amino]-3-oxo-propyl]disulfanyl]methyl]-2-oxo-ethyl]amino]-5-oxo-pentanoate

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

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

InChI 1/C34H66N12O10S2/c35-11-1-3-13-39-15-5-17-41-29(49)19-43-31(51)25(45-27(47)9-7-23(37)33(53)54)21-57-58-22-26(46-28(48)10-8-24(38)34(55)56)32(52)44-20-30(50)42-18-6-16-40-14-4-2-12-36/h23-26,39-40H,1-22,35-38H2,(H,41,49)(H,42,50)(H,43,51)(H,44,52)(H,45,47)(H,46,48)(H,53,54)(H,55,56)/p+4/fC34H70N12O10S2/h35-46H/q+4

InChI_3D 1S/C34H66N12O10S2/c35-11-1-3-13-39-15-5-17-41-29(49)19-43-31(51)25(45-27(47)9-7-23(37)33(53)54)21-57-58-22-26(46-28(48)10-8-24(38)34(55)56)32(52)44-20-30(50)42-18-6-16-40-14-4-2-12-36/h23-26,39-40H,1-22,35-38H2,(H,41,49)(H,42,50)(H,43,51)(H,44,52)(H,45,47)(H,46,48)(H,53,54)(H,55,56)/p+6/t23-,24-,25+,26+/m1/s1

AuxInfo 1/1/N:15,16,17,18,19,20,13,14,9,10,21,22,23,24,27,28,25,26,11,12,29,30,33,34,31,32,1,2,3,4,5,6,7,8,35,36,37,38,45,46,41,42,39,40,43,44,47,48,49,50,51,52,53,55,54,56,57,58/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)(37,38)(39,40)(41,42)(43,44)(45,46)(47,48)(49,50)(51,52)(53,54,55,56)(57,58)/gE:(1,2)(3,4)(5,6)(7,8)/F:m/E:m/rA:128cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+N+N+N+NNNNNNN+N+OOOOOOOOO-O-SSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s1;s2;s3;s4;s9;s10;;;s15;s16;;;s15;s16;s17;s18;s19;s20;s19;s20;;;s5s29;s6s30;s7s13;s8s14;s21;s22;s33;s34;s5s11;s6s12;s3s25;s4s26;s1s31;s2s32;s23s27;s24s28;d1;d2;d3;d4;d5;d6;d7;d8;s7;s8;s29;s30s57;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s32;s33;s34;s35;s35;s36;s36;s37;s37;s38;s38;s39;s40;s41;s42;s43;s44;s45;s46;s35;s36;s37;s38;s45;s46;/rC:;3.4641,.4641,0;-2.5981,4.2321,0;6.0622,-3.7679,0;-.866,2.2321,0;4.3301,-1.7679,0;-.634,-3.0981,0;4.0981,3.5622,0;-.5,-.866,0;3.9641,1.3301,0;-1.7321,3.7321,0;5.1962,-3.2679,0;-1,-1.7321,0;4.4641,2.1962,0;-8.6603,8.7321,0;12.9904,-6.7679,0;-7.7942,8.2321,0;12.1244,-6.2679,0;-4.3301,6.2321,0;8.6603,-4.2679,0;-9.5263,9.2321,0;13.8564,-7.2679,0;-6.9282,7.7321,0;11.2583,-5.7679,0;-3.4641,5.7321,0;7.7942,-3.7679,0;-5.1962,6.7321,0;9.5263,-4.7679,0;.866,1.2321,0;2.5981,-.7679,0;0,1.7321,0;3.4641,-1.2679,0;-1.5,-2.5981,0;4.9641,3.0622,0;-10.3923,9.7321,0;14.7224,-7.7679,0;-2,-3.4641,0;5.4641,3.9282,0;-.866,3.2321,0;4.3301,-2.7679,0;-2.5981,5.2321,0;6.9282,-3.2679,0;-.5,.866,0;3.9641,-.4019,0;-6.0622,7.2321,0;10.3923,-5.2679,0;1,0,0;2.4641,.4641,0;-3.4641,3.7321,0;6.0622,-4.7679,0;-1.7321,1.7321,0;5.1962,-1.2679,0;.2321,-2.5981,0;3.2321,3.0622,0;-.634,-4.0981,0;4.0981,4.5622,0;1.7321,.7321,0;1.7321,-.2679,0;-.933,-.616,0;-.067,-1.116,0;4.3971,1.0801,0;3.5311,1.5801,0;-1.9821,3.299,0;-1.482,4.1651,0;5.4462,-2.8349,0;4.9462,-3.701,0;-1.433,-1.4821,0;-.567,-1.9821,0;4.8971,1.9462,0;4.0311,2.4462,0;-8.4103,9.1651,0;-8.9103,8.299,0;13.2404,-6.3349,0;12.7404,-7.201,0;-8.0442,7.799,0;-7.5442,8.6651,0;11.8744,-6.701,0;12.3744,-5.8349,0;-4.0801,6.6651,0;-4.5801,5.799,0;8.9103,-3.8349,0;8.4103,-4.701,0;-9.2763,9.6651,0;-9.7763,8.799,0;14.1064,-6.8349,0;13.6064,-7.701,0;-7.1782,7.299,0;-6.6782,8.1651,0;11.0083,-6.201,0;11.5083,-5.3349,0;-3.7141,5.299,0;-3.2141,6.1651,0;7.5442,-4.201,0;8.0442,-3.3349,0;-4.9462,7.1651,0;-5.4462,6.299,0;9.7763,-4.3349,0;9.2763,-5.201,0;.616,.799,0;1.116,1.6651,0;2.8481,-.3349,0;2.3481,-1.201,0;.25,2.1651,0;3.2141,-1.701,0;-1.933,-2.3481,0;5.3971,2.8122,0;-10.1423,10.1651,0;-10.6423,9.299,0;14.9724,-7.3349,0;14.4724,-8.201,0;-2.433,-3.2141,0;-1.567,-3.7141,0;5.8971,3.6782,0;5.0311,4.1782,0;-.433,3.4821,0;3.8971,-3.0179,0;-2.1651,5.4821,0;6.9282,-2.7679,0;-1,.866,0;4.4641,-.4019,0;-6.3122,6.799,0;10.1423,-5.701,0;-10.8253,9.9821,0;15.1554,-8.018,0;-2.25,-3.8971,0;5.7141,4.3612,0;-5.8122,7.6651,0;10.6423,-4.8349,0;

Duplicates DB02553_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02553_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02553_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02553_p7.sdf

Formula	C₃₄H₇₀N₁₂O₁₀S₂
MW	871.12
InChIKey	HCMZDPYSWPSKSP-PGGSWQLXNA-R
Entry_Date	2023-09-01
Net_Charge	4
Number_Atoms	130
Number_Heavy_Atoms	58
Number_Rings	0
Number_Bonds	129
Rotat_Bonds	45
Unbranched_Chain	10
Chiral_Centers	4
ONatoms	22
HB_Donor	14
HB_Acceptor	10
OpenEye_HB_Donors	22
OpenEye_HB_Acceptors	10
Lipinski_HB_Donors	12
Lipinski_HB_Acceptors	22
Lipinski_Violations	3
XLogP3	0
XLogP	-9.04
logP	-6.9506
PSA	443.58
MR	226.267
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	214.51998
PM7_Total_Energy_ev	-10634.22094
PM7_Electronic_Energy_ev	-141945.8997
PM7_Dipole_Debye	12.15546
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-15.803
PM7_LUMO_Energy_ev	-8.057
PM7_COSMO_Area_square_ang	756.89
PM7_COSMO_Volue_cubic_ang	1053.46
PM7_Electron_Affinity_ev	8.057
PM7_Ionization_Energy_ev	15.803
PM7_Energy_Gap_ev	7.746
PM7_Global_Hardness_ev	3.873
PM7_Global_Softness_ev	0.2581977794990963
PM7_Chemical_Potential_ev	-11.93
PM7_Electronigativity_ev	11.93
PM7_Back_Donation_Energy_ev	-0.96825
PM7_Electrophilicity_ev	18.373986573715467
OPENEYE_Name	(2~{R})-2-azaniumyl-5-[[(1~{R})-2-[[2-[3-(4-azaniumylbutylammonio)propylamino]-2-oxo-ethyl]amino]-1-[[[(2~{R})-3-[[2-[3-(4-azaniumylbutylammonio)propylamino]-2-oxo-ethyl]amino]-2-[[(4~{R})-4-azaniumyl-4-carboxylato-butanoyl]amino]-3-oxo-propyl]disulfanyl]methyl]-2-oxo-ethyl]amino]-5-oxo-pentanoate
SMILES	C(=O)(CCC(C(=O)[O-])[NH3+])NC(C(=O)NCC(=O)NCCC[NH2+]CCCC[NH3+])CSSCC(C(=O)NCC(=O)NCCC[NH2+]CCCC[NH3+])NC(=O)CCC(C(=O)[O-])[NH3+]
Canonical_SMILES	[NH3+]CCCC[NH2+]CCCNC(=O)CNC(=O)[C@@H](NC(=O)CC[C@H](C(=O)O)[NH3+])CSSC[C@@H](C(=O)NCC(=O)NCCC[NH2+]CCCC[NH3+])NC(=O)CC[C@H](C(=O)O)[NH3+]
InChI	1/C34H66N12O10S2/c35-11-1-3-13-39-15-5-17-41-29(49)19-43-31(51)25(45-27(47)9-7-23(37)33(53)54)21-57-58-22-26(46-28(48)10-8-24(38)34(55)56)32(52)44-20-30(50)42-18-6-16-40-14-4-2-12-36/h23-26,39-40H,1-22,35-38H2,(H,41,49)(H,42,50)(H,43,51)(H,44,52)(H,45,47)(H,46,48)(H,53,54)(H,55,56)/p+4/fC34H70N12O10S2/h35-46H/q+4
InChI_3D	1S/C34H66N12O10S2/c35-11-1-3-13-39-15-5-17-41-29(49)19-43-31(51)25(45-27(47)9-7-23(37)33(53)54)21-57-58-22-26(46-28(48)10-8-24(38)34(55)56)32(52)44-20-30(50)42-18-6-16-40-14-4-2-12-36/h23-26,39-40H,1-22,35-38H2,(H,41,49)(H,42,50)(H,43,51)(H,44,52)(H,45,47)(H,46,48)(H,53,54)(H,55,56)/p+6/t23-,24-,25+,26+/m1/s1
AuxInfo	1/1/N:15,16,17,18,19,20,13,14,9,10,21,22,23,24,27,28,25,26,11,12,29,30,33,34,31,32,1,2,3,4,5,6,7,8,35,36,37,38,45,46,41,42,39,40,43,44,47,48,49,50,51,52,53,55,54,56,57,58/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)(37,38)(39,40)(41,42)(43,44)(45,46)(47,48)(49,50)(51,52)(53,54,55,56)(57,58)/gE:(1,2)(3,4)(5,6)(7,8)/F:m/E:m/rA:128cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+N+N+N+NNNNNNN+N+OOOOOOOOO-O-SSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s1;s2;s3;s4;s9;s10;;;s15;s16;;;s15;s16;s17;s18;s19;s20;s19;s20;;;s5s29;s6s30;s7s13;s8s14;s21;s22;s33;s34;s5s11;s6s12;s3s25;s4s26;s1s31;s2s32;s23s27;s24s28;d1;d2;d3;d4;d5;d6;d7;d8;s7;s8;s29;s30s57;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s32;s33;s34;s35;s35;s36;s36;s37;s37;s38;s38;s39;s40;s41;s42;s43;s44;s45;s46;s35;s36;s37;s38;s45;s46;/rC:;3.4641,.4641,0;-2.5981,4.2321,0;6.0622,-3.7679,0;-.866,2.2321,0;4.3301,-1.7679,0;-.634,-3.0981,0;4.0981,3.5622,0;-.5,-.866,0;3.9641,1.3301,0;-1.7321,3.7321,0;5.1962,-3.2679,0;-1,-1.7321,0;4.4641,2.1962,0;-8.6603,8.7321,0;12.9904,-6.7679,0;-7.7942,8.2321,0;12.1244,-6.2679,0;-4.3301,6.2321,0;8.6603,-4.2679,0;-9.5263,9.2321,0;13.8564,-7.2679,0;-6.9282,7.7321,0;11.2583,-5.7679,0;-3.4641,5.7321,0;7.7942,-3.7679,0;-5.1962,6.7321,0;9.5263,-4.7679,0;.866,1.2321,0;2.5981,-.7679,0;0,1.7321,0;3.4641,-1.2679,0;-1.5,-2.5981,0;4.9641,3.0622,0;-10.3923,9.7321,0;14.7224,-7.7679,0;-2,-3.4641,0;5.4641,3.9282,0;-.866,3.2321,0;4.3301,-2.7679,0;-2.5981,5.2321,0;6.9282,-3.2679,0;-.5,.866,0;3.9641,-.4019,0;-6.0622,7.2321,0;10.3923,-5.2679,0;1,0,0;2.4641,.4641,0;-3.4641,3.7321,0;6.0622,-4.7679,0;-1.7321,1.7321,0;5.1962,-1.2679,0;.2321,-2.5981,0;3.2321,3.0622,0;-.634,-4.0981,0;4.0981,4.5622,0;1.7321,.7321,0;1.7321,-.2679,0;-.933,-.616,0;-.067,-1.116,0;4.3971,1.0801,0;3.5311,1.5801,0;-1.9821,3.299,0;-1.482,4.1651,0;5.4462,-2.8349,0;4.9462,-3.701,0;-1.433,-1.4821,0;-.567,-1.9821,0;4.8971,1.9462,0;4.0311,2.4462,0;-8.4103,9.1651,0;-8.9103,8.299,0;13.2404,-6.3349,0;12.7404,-7.201,0;-8.0442,7.799,0;-7.5442,8.6651,0;11.8744,-6.701,0;12.3744,-5.8349,0;-4.0801,6.6651,0;-4.5801,5.799,0;8.9103,-3.8349,0;8.4103,-4.701,0;-9.2763,9.6651,0;-9.7763,8.799,0;14.1064,-6.8349,0;13.6064,-7.701,0;-7.1782,7.299,0;-6.6782,8.1651,0;11.0083,-6.201,0;11.5083,-5.3349,0;-3.7141,5.299,0;-3.2141,6.1651,0;7.5442,-4.201,0;8.0442,-3.3349,0;-4.9462,7.1651,0;-5.4462,6.299,0;9.7763,-4.3349,0;9.2763,-5.201,0;.616,.799,0;1.116,1.6651,0;2.8481,-.3349,0;2.3481,-1.201,0;.25,2.1651,0;3.2141,-1.701,0;-1.933,-2.3481,0;5.3971,2.8122,0;-10.1423,10.1651,0;-10.6423,9.299,0;14.9724,-7.3349,0;14.4724,-8.201,0;-2.433,-3.2141,0;-1.567,-3.7141,0;5.8971,3.6782,0;5.0311,4.1782,0;-.433,3.4821,0;3.8971,-3.0179,0;-2.1651,5.4821,0;6.9282,-2.7679,0;-1,.866,0;4.4641,-.4019,0;-6.3122,6.799,0;10.1423,-5.701,0;-10.8253,9.9821,0;15.1554,-8.018,0;-2.25,-3.8971,0;5.7141,4.3612,0;-5.8122,7.6651,0;10.6423,-4.8349,0;
Duplicates	DB02553_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02553_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02553_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02553_p7.sdf