CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI50439_p7 (14409)

Formula C₂₇H₅₀N₆O₁₀

MW 618.73

InChIKey MIVGUYBAQIHKPJ-WRPLANPYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 94

Number_Heavy_Atoms 43

Number_Rings 0

Number_Bonds 93

Rotat_Bonds 35

Unbranched_Chain 6

Chiral_Centers 0

ONatoms 16

HB_Donor 7

HB_Acceptor 10

OpenEye_HB_Donors 8

OpenEye_HB_Acceptors 10

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 16

Lipinski_Violations 3

XLogP3 0

XLogP -0.79

logP 0.832

PSA 244.76

MR 155.12

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -408.01985

PM7_Total_Energy_ev -8061.09616

PM7_Electronic_Energy_ev -86577.82646

PM7_Dipole_Debye 10.26025

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.076

PM7_LUMO_Energy_ev 0.157

PM7_COSMO_Area_square_ang 589.37

PM7_COSMO_Volue_cubic_ang 777.35

PM7_Electron_Affinity_ev -0.157

PM7_Ionization_Energy_ev 9.076

PM7_Energy_Gap_ev 9.233

PM7_Global_Hardness_ev 4.6165

PM7_Global_Softness_ev 0.21661431820643345

PM7_Chemical_Potential_ev -4.4595

PM7_Electronigativity_ev 4.4595

PM7_Back_Donation_Energy_ev -1.154125

PM7_Electrophilicity_ev 2.1539196631647353

OPENEYE_Name 4-[5-[[4-[5-[[4-[5-azaniumylpentyl(hydroxy)amino]-4-oxo-butanoyl]amino]pentyl-hydroxy-amino]-4-oxo-butanoyl]amino]pentyl-hydroxy-amino]-4-oxo-butanoate

SMILES C(=O)(CCC(=O)N(CCCCC[NH3+])O)NCCCCCN(C(=O)CCC(=O)NCCCCCN(C(=O)CCC(=O)[O-])O)O

Canonical_SMILES [NH3+]CCCCCN(C(=O)CCC(=O)NCCCCCN(C(=O)CCC(=O)NCCCCCN(C(=O)CCC(=O)O)O)O)O

InChI 1/C27H50N6O10/c28-16-4-1-7-19-31(41)24(36)12-10-22(34)29-17-5-2-8-20-32(42)25(37)13-11-23(35)30-18-6-3-9-21-33(43)26(38)14-15-27(39)40/h41-43H,1-21,28H2,(H,29,34)(H,30,35)(H,39,40)/f/h28-30H

InChI_3D 1S/C27H50N6O10/c28-16-4-1-7-19-31(41)24(36)12-10-22(34)29-17-5-2-8-20-32(42)25(37)13-11-23(35)30-18-6-3-9-21-33(43)26(38)14-15-27(39)40/h41-43H,1-21,28H2,(H,29,34)(H,30,35)(H,39,40)/p+1

AuxInfo 1/1/N:13,14,15,16,17,18,19,20,21,7,8,9,10,11,12,22,23,24,25,26,27,1,2,3,4,5,6,28,29,30,31,32,33,34,35,36,37,38,39,40,41,42,43/E:(39,40)/F:m/E:m/rA:93nCCCCCCCCCCCCCCCCCCCCCCCCCCCN+NNNNNOOOOOOO-OOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s1;s2;s3s7;s4s8;s5;s6s11;;;;s13;s14;s15;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s1s23;s2s24;s3s25;s4s26;s5s27;d1;d2;d3;d4;d5;d6;s6;s31;s32;s33;s7;s7;s8;s8;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;s30;s41;s42;s43;s28;/rC:;5,3.4641,0;-1.5,-2.5981,0;3.5,6.0622,0;8.5,-2.5981,0;5.5,-2.5981,0;-.5,-.866,0;4.5,4.3301,0;-1,-1.7321,0;4,5.1962,0;7.5,-2.5981,0;6.5,-2.5981,0;-4,0,0;1,3.4641,0;7.5,.866,0;-4.5,.866,0;.5,2.5981,0;7,1.732,0;-3.5,-.866,0;1.5,4.3301,0;8,0,0;-5,1.7321,0;0,1.7321,0;6.5,2.5981,0;-3,-1.7321,0;2,5.1962,0;8.5,-.866,0;-5.5,2.5981,0;-.5,.866,0;6,3.4641,0;-2.5,-2.5981,0;2.5,6.0622,0;9,-1.7321,0;1,0,0;4.5,2.5981,0;-1,-3.4641,0;4,6.9282,0;9,-3.4641,0;5,-1.7321,0;5,-3.4641,0;-3,-3.4641,0;2,6.9282,0;10,-1.7321,0;-.933,-.616,0;-.067,-1.116,0;4.067,4.0801,0;4.933,4.5801,0;-.567,-1.9821,0;-1.433,-1.4821,0;4.433,5.4462,0;3.567,4.9462,0;7.5,-3.0981,0;7.5,-2.0981,0;6.5,-2.0981,0;6.5,-3.0981,0;-4.433,-.25,0;-3.567,.25,0;.567,3.7141,0;1.433,3.2141,0;7.933,1.116,0;7.067,.616,0;-4.067,1.116,0;-4.933,.616,0;.933,2.3481,0;.067,2.8481,0;6.567,1.482,0;7.433,1.982,0;-3.933,-1.116,0;-3.067,-.616,0;1.067,4.5801,0;1.933,4.0801,0;8.433,.25,0;7.567,-.25,0;-4.567,1.9821,0;-5.433,1.4821,0;.433,1.4821,0;-.433,1.9821,0;6.067,2.3481,0;6.933,2.8481,0;-3.433,-1.9821,0;-2.567,-1.4821,0;1.567,5.4462,0;2.433,4.9462,0;8.933,-.616,0;8.067,-1.116,0;-5.067,2.8481,0;-5.933,2.3481,0;-1,.866,0;6.25,3.8971,0;-3.5,-3.4641,0;1.5,6.9282,0;10.25,-1.299,0;-5.75,3.0311,0;

Duplicates ChEBI50439_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050250-0000050499/ChEBI50439_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050250-0000050499/ChEBI50439_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050250-0000050499/ChEBI50439_p7.sdf

Formula	C₂₇H₅₀N₆O₁₀
MW	618.73
InChIKey	MIVGUYBAQIHKPJ-WRPLANPYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	94
Number_Heavy_Atoms	43
Number_Rings	0
Number_Bonds	93
Rotat_Bonds	35
Unbranched_Chain	6
Chiral_Centers	0
ONatoms	16
HB_Donor	7
HB_Acceptor	10
OpenEye_HB_Donors	8
OpenEye_HB_Acceptors	10
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	16
Lipinski_Violations	3
XLogP3	0
XLogP	-0.79
logP	0.832
PSA	244.76
MR	155.12
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-408.01985
PM7_Total_Energy_ev	-8061.09616
PM7_Electronic_Energy_ev	-86577.82646
PM7_Dipole_Debye	10.26025
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.076
PM7_LUMO_Energy_ev	0.157
PM7_COSMO_Area_square_ang	589.37
PM7_COSMO_Volue_cubic_ang	777.35
PM7_Electron_Affinity_ev	-0.157
PM7_Ionization_Energy_ev	9.076
PM7_Energy_Gap_ev	9.233
PM7_Global_Hardness_ev	4.6165
PM7_Global_Softness_ev	0.21661431820643345
PM7_Chemical_Potential_ev	-4.4595
PM7_Electronigativity_ev	4.4595
PM7_Back_Donation_Energy_ev	-1.154125
PM7_Electrophilicity_ev	2.1539196631647353
OPENEYE_Name	4-[5-[[4-[5-[[4-[5-azaniumylpentyl(hydroxy)amino]-4-oxo-butanoyl]amino]pentyl-hydroxy-amino]-4-oxo-butanoyl]amino]pentyl-hydroxy-amino]-4-oxo-butanoate
SMILES	C(=O)(CCC(=O)N(CCCCC[NH3+])O)NCCCCCN(C(=O)CCC(=O)NCCCCCN(C(=O)CCC(=O)[O-])O)O
Canonical_SMILES	[NH3+]CCCCCN(C(=O)CCC(=O)NCCCCCN(C(=O)CCC(=O)NCCCCCN(C(=O)CCC(=O)O)O)O)O
InChI	1/C27H50N6O10/c28-16-4-1-7-19-31(41)24(36)12-10-22(34)29-17-5-2-8-20-32(42)25(37)13-11-23(35)30-18-6-3-9-21-33(43)26(38)14-15-27(39)40/h41-43H,1-21,28H2,(H,29,34)(H,30,35)(H,39,40)/f/h28-30H
InChI_3D	1S/C27H50N6O10/c28-16-4-1-7-19-31(41)24(36)12-10-22(34)29-17-5-2-8-20-32(42)25(37)13-11-23(35)30-18-6-3-9-21-33(43)26(38)14-15-27(39)40/h41-43H,1-21,28H2,(H,29,34)(H,30,35)(H,39,40)/p+1
AuxInfo	1/1/N:13,14,15,16,17,18,19,20,21,7,8,9,10,11,12,22,23,24,25,26,27,1,2,3,4,5,6,28,29,30,31,32,33,34,35,36,37,38,39,40,41,42,43/E:(39,40)/F:m/E:m/rA:93nCCCCCCCCCCCCCCCCCCCCCCCCCCCN+NNNNNOOOOOOO-OOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s1;s2;s3s7;s4s8;s5;s6s11;;;;s13;s14;s15;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s1s23;s2s24;s3s25;s4s26;s5s27;d1;d2;d3;d4;d5;d6;s6;s31;s32;s33;s7;s7;s8;s8;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;s30;s41;s42;s43;s28;/rC:;5,3.4641,0;-1.5,-2.5981,0;3.5,6.0622,0;8.5,-2.5981,0;5.5,-2.5981,0;-.5,-.866,0;4.5,4.3301,0;-1,-1.7321,0;4,5.1962,0;7.5,-2.5981,0;6.5,-2.5981,0;-4,0,0;1,3.4641,0;7.5,.866,0;-4.5,.866,0;.5,2.5981,0;7,1.732,0;-3.5,-.866,0;1.5,4.3301,0;8,0,0;-5,1.7321,0;0,1.7321,0;6.5,2.5981,0;-3,-1.7321,0;2,5.1962,0;8.5,-.866,0;-5.5,2.5981,0;-.5,.866,0;6,3.4641,0;-2.5,-2.5981,0;2.5,6.0622,0;9,-1.7321,0;1,0,0;4.5,2.5981,0;-1,-3.4641,0;4,6.9282,0;9,-3.4641,0;5,-1.7321,0;5,-3.4641,0;-3,-3.4641,0;2,6.9282,0;10,-1.7321,0;-.933,-.616,0;-.067,-1.116,0;4.067,4.0801,0;4.933,4.5801,0;-.567,-1.9821,0;-1.433,-1.4821,0;4.433,5.4462,0;3.567,4.9462,0;7.5,-3.0981,0;7.5,-2.0981,0;6.5,-2.0981,0;6.5,-3.0981,0;-4.433,-.25,0;-3.567,.25,0;.567,3.7141,0;1.433,3.2141,0;7.933,1.116,0;7.067,.616,0;-4.067,1.116,0;-4.933,.616,0;.933,2.3481,0;.067,2.8481,0;6.567,1.482,0;7.433,1.982,0;-3.933,-1.116,0;-3.067,-.616,0;1.067,4.5801,0;1.933,4.0801,0;8.433,.25,0;7.567,-.25,0;-4.567,1.9821,0;-5.433,1.4821,0;.433,1.4821,0;-.433,1.9821,0;6.067,2.3481,0;6.933,2.8481,0;-3.433,-1.9821,0;-2.567,-1.4821,0;1.567,5.4462,0;2.433,4.9462,0;8.933,-.616,0;8.067,-1.116,0;-5.067,2.8481,0;-5.933,2.3481,0;-1,.866,0;6.25,3.8971,0;-3.5,-3.4641,0;1.5,6.9282,0;10.25,-1.299,0;-5.75,3.0311,0;
Duplicates	ChEBI50439_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050250-0000050499/ChEBI50439_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050250-0000050499/ChEBI50439_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050250-0000050499/ChEBI50439_p7.sdf