CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI50456 (14417)

Formula C₂₇H₅₀N₆O₉

MW 602.73

InChIKey IEYBTYRDMTXDKO-WRPLANPYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 92

Number_Heavy_Atoms 42

Number_Rings 0

Number_Bonds 91

Rotat_Bonds 33

Unbranched_Chain 6

Chiral_Centers 0

ONatoms 15

HB_Donor 6

HB_Acceptor 9

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 9

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 15

Lipinski_Violations 3

XLogP3 0

XLogP -0.25

logP 2.2722

PSA 208.92

MR 152.385

ABS 0.17

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -379.30928

PM7_Total_Energy_ev -7766.29968

PM7_Electronic_Energy_ev -87098.73782

PM7_Dipole_Debye 2.49579

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.175

PM7_LUMO_Energy_ev 0.199

PM7_COSMO_Area_square_ang 530.89

PM7_COSMO_Volue_cubic_ang 801.37

PM7_Electron_Affinity_ev -0.199

PM7_Ionization_Energy_ev 9.175

PM7_Energy_Gap_ev 9.374

PM7_Global_Hardness_ev 4.687

PM7_Global_Softness_ev 0.2133560913164071

PM7_Chemical_Potential_ev -4.488

PM7_Electronigativity_ev 4.488

PM7_Back_Donation_Energy_ev -1.17175

PM7_Electrophilicity_ev 2.1487245572861107

OPENEYE_Name ~{N}'-[5-[[4-[5-acetamidopentyl(hydroxy)amino]-4-oxo-butanoyl]amino]pentyl]-~{N}-[5-[acetyl(hydroxy)amino]pentyl]-~{N}'-hydroxy-butanediamide

SMILES C(=O)(C)NCCCCCN(C(=O)CCC(=O)NCCCCCN(C(=O)CCC(=O)NCCCCCN(C(=O)C)O)O)O

Canonical_SMILES O=C(CCC(=O)N(CCCCCNC(=O)C)O)NCCCCCN(C(=O)CCC(=O)NCCCCCN(C(=O)C)O)O

InChI 1/C27H50N6O9/c1-22(34)28-16-6-3-10-20-32(41)26(38)14-13-25(37)30-18-8-5-11-21-33(42)27(39)15-12-24(36)29-17-7-4-9-19-31(40)23(2)35/h40-42H,3-21H2,1-2H3,(H,28,34)(H,29,36)(H,30,37)/f/h28-30H

InChI_3D 1S/C27H50N6O9/c1-22(34)28-16-6-3-10-20-32(41)26(38)14-13-25(37)30-18-8-5-11-21-33(42)27(39)15-12-24(36)29-17-7-4-9-19-31(40)23(2)35/h40-42H,3-21H2,1-2H3,(H,28,34)(H,29,36)(H,30,37)

AuxInfo 1/1/N:7,8,13,14,15,16,17,18,19,20,21,9,10,11,12,22,23,24,25,26,27,1,2,3,4,5,6,28,29,30,31,32,33,34,35,36,37,38,39,40,41,42/F:m/rA:92nCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s1;s2;s3;s4;s5s10;s6s9;;;;s13;s14;s15;s14;s13;s15;s16;s17;s18;s19;s20;s21;s1s22;s3s23;s4s24;s2s25;s5s26;s6s27;d1;d2;d3;d4;d5;d6;s31;s32;s33;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;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s29;s30;s40;s41;s42;/rC:;-12,-8.6603,0;-5,-8.6603,0;-5.5,-2.5981,0;-7,0,0;-2,-8.6603,0;-.5,-.866,0;-13,-8.6603,0;-4,-8.6603,0;-6,-1.7321,0;-6.5,-.866,0;-3,-8.6603,0;-3.5,.866,0;-8.5,-7.7942,0;-3,-5.1962,0;-2.5,.866,0;-7.5,-7.7942,0;-3.5,-4.3301,0;-9.5,-7.7942,0;-4.5,.866,0;-2.5,-6.0622,0;-1.5,.866,0;-6.5,-7.7942,0;-4,-3.4641,0;-10.5,-7.7942,0;-5.5,.866,0;-2,-6.9282,0;-.5,.866,0;-5.5,-7.7942,0;-4.5,-2.5981,0;-11.5,-7.7942,0;-6.5,.866,0;-1.5,-7.7942,0;1,0,0;-11.5,-9.5263,0;-5.5,-9.5263,0;-6,-3.4641,0;-8,0,0;-1.5,-9.5263,0;-12,-6.9282,0;-7,1.7321,0;-.5,-7.7942,0;-.067,-1.116,0;-.933,-.616,0;-.75,-1.299,0;-13,-9.1603,0;-13,-8.1603,0;-13.5,-8.6603,0;-4,-8.1603,0;-4,-9.1603,0;-5.567,-1.4821,0;-6.433,-1.9821,0;-6.933,-1.116,0;-6.067,-.616,0;-3,-9.1603,0;-3,-8.1603,0;-3.5,1.366,0;-3.5,.366,0;-8.5,-7.2942,0;-8.5,-8.2942,0;-2.567,-4.9462,0;-3.433,-5.4462,0;-2.5,.366,0;-2.5,1.366,0;-7.5,-8.2942,0;-7.5,-7.2942,0;-3.933,-4.5801,0;-3.067,-4.0801,0;-9.5,-7.2942,0;-9.5,-8.2942,0;-4.5,1.366,0;-4.5,.366,0;-2.067,-5.8122,0;-2.933,-6.3122,0;-1.5,.366,0;-1.5,1.366,0;-6.5,-8.2942,0;-6.5,-7.2942,0;-4.433,-3.7141,0;-3.567,-3.2141,0;-10.5,-7.2942,0;-10.5,-8.2942,0;-5.5,1.366,0;-5.5,.366,0;-1.567,-6.6782,0;-2.433,-7.1782,0;-.25,1.299,0;-5.25,-7.3612,0;-4.25,-2.1651,0;-11.75,-6.4952,0;-6.75,2.1651,0;-.25,-7.3612,0;

Duplicates ChEBI50456

mol2_Path /CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050250-0000050499/ChEBI50456.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050250-0000050499/ChEBI50456.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050250-0000050499/ChEBI50456.sdf

Formula	C₂₇H₅₀N₆O₉
MW	602.73
InChIKey	IEYBTYRDMTXDKO-WRPLANPYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	92
Number_Heavy_Atoms	42
Number_Rings	0
Number_Bonds	91
Rotat_Bonds	33
Unbranched_Chain	6
Chiral_Centers	0
ONatoms	15
HB_Donor	6
HB_Acceptor	9
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	9
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	15
Lipinski_Violations	3
XLogP3	0
XLogP	-0.25
logP	2.2722
PSA	208.92
MR	152.385
ABS	0.17
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-379.30928
PM7_Total_Energy_ev	-7766.29968
PM7_Electronic_Energy_ev	-87098.73782
PM7_Dipole_Debye	2.49579
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.175
PM7_LUMO_Energy_ev	0.199
PM7_COSMO_Area_square_ang	530.89
PM7_COSMO_Volue_cubic_ang	801.37
PM7_Electron_Affinity_ev	-0.199
PM7_Ionization_Energy_ev	9.175
PM7_Energy_Gap_ev	9.374
PM7_Global_Hardness_ev	4.687
PM7_Global_Softness_ev	0.2133560913164071
PM7_Chemical_Potential_ev	-4.488
PM7_Electronigativity_ev	4.488
PM7_Back_Donation_Energy_ev	-1.17175
PM7_Electrophilicity_ev	2.1487245572861107
OPENEYE_Name	~{N}'-[5-[[4-[5-acetamidopentyl(hydroxy)amino]-4-oxo-butanoyl]amino]pentyl]-~{N}-[5-[acetyl(hydroxy)amino]pentyl]-~{N}'-hydroxy-butanediamide
SMILES	C(=O)(C)NCCCCCN(C(=O)CCC(=O)NCCCCCN(C(=O)CCC(=O)NCCCCCN(C(=O)C)O)O)O
Canonical_SMILES	O=C(CCC(=O)N(CCCCCNC(=O)C)O)NCCCCCN(C(=O)CCC(=O)NCCCCCN(C(=O)C)O)O
InChI	1/C27H50N6O9/c1-22(34)28-16-6-3-10-20-32(41)26(38)14-13-25(37)30-18-8-5-11-21-33(42)27(39)15-12-24(36)29-17-7-4-9-19-31(40)23(2)35/h40-42H,3-21H2,1-2H3,(H,28,34)(H,29,36)(H,30,37)/f/h28-30H
InChI_3D	1S/C27H50N6O9/c1-22(34)28-16-6-3-10-20-32(41)26(38)14-13-25(37)30-18-8-5-11-21-33(42)27(39)15-12-24(36)29-17-7-4-9-19-31(40)23(2)35/h40-42H,3-21H2,1-2H3,(H,28,34)(H,29,36)(H,30,37)
AuxInfo	1/1/N:7,8,13,14,15,16,17,18,19,20,21,9,10,11,12,22,23,24,25,26,27,1,2,3,4,5,6,28,29,30,31,32,33,34,35,36,37,38,39,40,41,42/F:m/rA:92nCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s1;s2;s3;s4;s5s10;s6s9;;;;s13;s14;s15;s14;s13;s15;s16;s17;s18;s19;s20;s21;s1s22;s3s23;s4s24;s2s25;s5s26;s6s27;d1;d2;d3;d4;d5;d6;s31;s32;s33;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;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s29;s30;s40;s41;s42;/rC:;-12,-8.6603,0;-5,-8.6603,0;-5.5,-2.5981,0;-7,0,0;-2,-8.6603,0;-.5,-.866,0;-13,-8.6603,0;-4,-8.6603,0;-6,-1.7321,0;-6.5,-.866,0;-3,-8.6603,0;-3.5,.866,0;-8.5,-7.7942,0;-3,-5.1962,0;-2.5,.866,0;-7.5,-7.7942,0;-3.5,-4.3301,0;-9.5,-7.7942,0;-4.5,.866,0;-2.5,-6.0622,0;-1.5,.866,0;-6.5,-7.7942,0;-4,-3.4641,0;-10.5,-7.7942,0;-5.5,.866,0;-2,-6.9282,0;-.5,.866,0;-5.5,-7.7942,0;-4.5,-2.5981,0;-11.5,-7.7942,0;-6.5,.866,0;-1.5,-7.7942,0;1,0,0;-11.5,-9.5263,0;-5.5,-9.5263,0;-6,-3.4641,0;-8,0,0;-1.5,-9.5263,0;-12,-6.9282,0;-7,1.7321,0;-.5,-7.7942,0;-.067,-1.116,0;-.933,-.616,0;-.75,-1.299,0;-13,-9.1603,0;-13,-8.1603,0;-13.5,-8.6603,0;-4,-8.1603,0;-4,-9.1603,0;-5.567,-1.4821,0;-6.433,-1.9821,0;-6.933,-1.116,0;-6.067,-.616,0;-3,-9.1603,0;-3,-8.1603,0;-3.5,1.366,0;-3.5,.366,0;-8.5,-7.2942,0;-8.5,-8.2942,0;-2.567,-4.9462,0;-3.433,-5.4462,0;-2.5,.366,0;-2.5,1.366,0;-7.5,-8.2942,0;-7.5,-7.2942,0;-3.933,-4.5801,0;-3.067,-4.0801,0;-9.5,-7.2942,0;-9.5,-8.2942,0;-4.5,1.366,0;-4.5,.366,0;-2.067,-5.8122,0;-2.933,-6.3122,0;-1.5,.366,0;-1.5,1.366,0;-6.5,-8.2942,0;-6.5,-7.2942,0;-4.433,-3.7141,0;-3.567,-3.2141,0;-10.5,-7.2942,0;-10.5,-8.2942,0;-5.5,1.366,0;-5.5,.366,0;-1.567,-6.6782,0;-2.433,-7.1782,0;-.25,1.299,0;-5.25,-7.3612,0;-4.25,-2.1651,0;-11.75,-6.4952,0;-6.75,2.1651,0;-.25,-7.3612,0;
Duplicates	ChEBI50456
mol2_Path	/CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050250-0000050499/ChEBI50456.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050250-0000050499/ChEBI50456.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050250-0000050499/ChEBI50456.sdf