CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI183137_s0_p7 (97990)

Formula C₂₁H₄₄N₆O₆

MW 476.62

InChIKey YTRFFJUOYBMLPN-KGSHJIJZNA-P

Entry_Date 2023-11-01

Net_Charge 2

Number_Atoms 78

Number_Heavy_Atoms 33

Number_Rings 0

Number_Bonds 77

Rotat_Bonds 23

Unbranched_Chain 5

Chiral_Centers 5

ONatoms 12

HB_Donor 8

HB_Acceptor 6

OpenEye_HB_Donors 13

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 7

Lipinski_HB_Acceptors 12

Lipinski_Violations 2

XLogP3 0

XLogP -3.25

logP -2.8286

PSA 227.75

MR 126.895

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 1.20627

PM7_Total_Energy_ev -6050.91788

PM7_Electronic_Energy_ev -60374.538

PM7_Dipole_Debye 9.55587

PM7_Point_Group C1

PM7_HOMO_Energy_ev -13.661

PM7_LUMO_Energy_ev -5.028

PM7_COSMO_Area_square_ang 476.98

PM7_COSMO_Volue_cubic_ang 605.93

PM7_Electron_Affinity_ev 5.028

PM7_Ionization_Energy_ev 13.661

PM7_Energy_Gap_ev 8.633

PM7_Global_Hardness_ev 4.3165

PM7_Global_Softness_ev 0.23166917641607784

PM7_Chemical_Potential_ev -9.3445

PM7_Electronigativity_ev 9.3445

PM7_Back_Donation_Energy_ev -1.079125

PM7_Electrophilicity_ev 10.11463920421638

OPENEYE_Name (2~{S})-2-[[(2~{S})-6-azaniumyl-2-[[(2~{S})-6-azaniumyl-2-[[(2~{S},3~{R})-2-azaniumyl-3-methyl-pentanoyl]amino]hexanoyl]amino]hexanoyl]amino]-3-hydroxy-propanoate

SMILES C(=O)(C(CCCC[NH3+])NC(=O)C(C(C)CC)[NH3+])NC(C(=O)NC(C(=O)[O-])CO)CCCC[NH3+]

Canonical_SMILES [NH3+]CCCC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)O)CO)CCCC[NH3+])NC(=O)[C@H]([C@@H](CC)C)[NH3+]

InChI 1/C21H42N6O6/c1-3-13(2)17(24)20(31)26-15(9-5-7-11-23)18(29)25-14(8-4-6-10-22)19(30)27-16(12-28)21(32)33/h13-17,28H,3-12,22-24H2,1-2H3,(H,25,29)(H,26,31)(H,27,30)(H,32,33)/p+2/fC21H44N6O6/h22-27H/q+2

InChI_3D 1S/C21H42N6O6/c1-3-13(2)17(24)20(31)26-15(9-5-7-11-23)18(29)25-14(8-4-6-10-22)19(30)27-16(12-28)21(32)33/h13-17,28H,3-12,22-24H2,1-2H3,(H,25,29)(H,26,31)(H,27,30)(H,32,33)/p+3/t13-,14+,15+,16+,17+/m1/s1

AuxInfo 1/1/N:5,6,7,9,8,11,10,13,12,15,14,16,21,19,17,20,18,1,3,2,4,23,22,24,26,25,27,33,28,30,29,31,32/E:(32,33)/F:m/E:m/rA:77cCCCCCCCCCCCCCCCCCCCCCN+N+N+NNNOOOOO-OHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;;;s8;s9;s8;s9;s10;s11;;s1s12;s2;s3s13;s4s16;s6s7s18;s14;s15;s18;s2s17;s1s19;s3s20;d1;d2;d3;d4;s4;s16;s5;s5;s5;s6;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s19;s20;s21;s22;s22;s23;s23;s24;s24;s25;s26;s27;s33;s22;s23;s24;/rC:;1.2321,-.866,0;-1.5,-.134,0;-3.7321,-1,0;.5981,-3.9641,0;2.4641,-2.7321,0;1.0981,-3.0981,0;-1.5,-2.5981,0;-1.5,2.866,0;-2,-3.4641,0;-1.5,3.866,0;-1,-1.7321,0;-1.5,1.866,0;-2.5,-4.3301,0;-1.5,4.866,0;-4.0981,.366,0;-.5,-.866,0;2.0981,-1.366,0;-1.5,.866,0;-3.2321,-.134,0;1.5981,-2.2321,0;-3,-5.1962,0;-1.5,5.866,0;2.5981,-.5,0;.366,-1.366,0;-.5,.866,0;-2.366,-.634,0;1,0,0;1.2321,.134,0;-.634,-.634,0;-4.7321,-1,0;-3.2321,-1.866,0;-4.9641,.866,0;1.0311,-4.2141,0;.1651,-3.7141,0;.3481,-4.3971,0;2.7141,-2.299,0;2.2141,-3.1651,0;2.8971,-2.9821,0;.6651,-2.8481,0;1.5311,-3.3481,0;-1.933,-2.3481,0;-1.067,-2.8481,0;-2,2.866,0;-1,2.866,0;-2.433,-3.2141,0;-1.567,-3.7141,0;-1,3.866,0;-2,3.866,0;-1.433,-1.4821,0;-.567,-1.9821,0;-2,1.866,0;-1,1.866,0;-2.933,-4.0801,0;-2.067,-4.5801,0;-1,4.866,0;-2,4.866,0;-4.3481,-.067,0;-3.8481,.799,0;-.933,-.616,0;2.5311,-1.616,0;-2,.866,0;-2.9821,.299,0;1.1651,-1.9821,0;-2.567,-5.4462,0;-3.433,-4.9462,0;-2,5.866,0;-1,5.866,0;3.0311,-.75,0;2.1651,-.25,0;.366,-1.866,0;-.25,1.299,0;-2.366,-1.134,0;-5.3971,.616,0;-3.25,-5.6292,0;-1.5,6.366,0;2.8481,-.067,0;

Duplicates ChEBI183137_s0_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183000-0000183249/ChEBI183137_s0_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183000-0000183249/ChEBI183137_s0_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183000-0000183249/ChEBI183137_s0_p7.sdf

Formula	C₂₁H₄₄N₆O₆
MW	476.62
InChIKey	YTRFFJUOYBMLPN-KGSHJIJZNA-P
Entry_Date	2023-11-01
Net_Charge	2
Number_Atoms	78
Number_Heavy_Atoms	33
Number_Rings	0
Number_Bonds	77
Rotat_Bonds	23
Unbranched_Chain	5
Chiral_Centers	5
ONatoms	12
HB_Donor	8
HB_Acceptor	6
OpenEye_HB_Donors	13
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	7
Lipinski_HB_Acceptors	12
Lipinski_Violations	2
XLogP3	0
XLogP	-3.25
logP	-2.8286
PSA	227.75
MR	126.895
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	1.20627
PM7_Total_Energy_ev	-6050.91788
PM7_Electronic_Energy_ev	-60374.538
PM7_Dipole_Debye	9.55587
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-13.661
PM7_LUMO_Energy_ev	-5.028
PM7_COSMO_Area_square_ang	476.98
PM7_COSMO_Volue_cubic_ang	605.93
PM7_Electron_Affinity_ev	5.028
PM7_Ionization_Energy_ev	13.661
PM7_Energy_Gap_ev	8.633
PM7_Global_Hardness_ev	4.3165
PM7_Global_Softness_ev	0.23166917641607784
PM7_Chemical_Potential_ev	-9.3445
PM7_Electronigativity_ev	9.3445
PM7_Back_Donation_Energy_ev	-1.079125
PM7_Electrophilicity_ev	10.11463920421638
OPENEYE_Name	(2~{S})-2-[[(2~{S})-6-azaniumyl-2-[[(2~{S})-6-azaniumyl-2-[[(2~{S},3~{R})-2-azaniumyl-3-methyl-pentanoyl]amino]hexanoyl]amino]hexanoyl]amino]-3-hydroxy-propanoate
SMILES	C(=O)(C(CCCC[NH3+])NC(=O)C(C(C)CC)[NH3+])NC(C(=O)NC(C(=O)[O-])CO)CCCC[NH3+]
Canonical_SMILES	[NH3+]CCCC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)O)CO)CCCC[NH3+])NC(=O)[C@H]([C@@H](CC)C)[NH3+]
InChI	1/C21H42N6O6/c1-3-13(2)17(24)20(31)26-15(9-5-7-11-23)18(29)25-14(8-4-6-10-22)19(30)27-16(12-28)21(32)33/h13-17,28H,3-12,22-24H2,1-2H3,(H,25,29)(H,26,31)(H,27,30)(H,32,33)/p+2/fC21H44N6O6/h22-27H/q+2
InChI_3D	1S/C21H42N6O6/c1-3-13(2)17(24)20(31)26-15(9-5-7-11-23)18(29)25-14(8-4-6-10-22)19(30)27-16(12-28)21(32)33/h13-17,28H,3-12,22-24H2,1-2H3,(H,25,29)(H,26,31)(H,27,30)(H,32,33)/p+3/t13-,14+,15+,16+,17+/m1/s1
AuxInfo	1/1/N:5,6,7,9,8,11,10,13,12,15,14,16,21,19,17,20,18,1,3,2,4,23,22,24,26,25,27,33,28,30,29,31,32/E:(32,33)/F:m/E:m/rA:77cCCCCCCCCCCCCCCCCCCCCCN+N+N+NNNOOOOO-OHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;;;s8;s9;s8;s9;s10;s11;;s1s12;s2;s3s13;s4s16;s6s7s18;s14;s15;s18;s2s17;s1s19;s3s20;d1;d2;d3;d4;s4;s16;s5;s5;s5;s6;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s19;s20;s21;s22;s22;s23;s23;s24;s24;s25;s26;s27;s33;s22;s23;s24;/rC:;1.2321,-.866,0;-1.5,-.134,0;-3.7321,-1,0;.5981,-3.9641,0;2.4641,-2.7321,0;1.0981,-3.0981,0;-1.5,-2.5981,0;-1.5,2.866,0;-2,-3.4641,0;-1.5,3.866,0;-1,-1.7321,0;-1.5,1.866,0;-2.5,-4.3301,0;-1.5,4.866,0;-4.0981,.366,0;-.5,-.866,0;2.0981,-1.366,0;-1.5,.866,0;-3.2321,-.134,0;1.5981,-2.2321,0;-3,-5.1962,0;-1.5,5.866,0;2.5981,-.5,0;.366,-1.366,0;-.5,.866,0;-2.366,-.634,0;1,0,0;1.2321,.134,0;-.634,-.634,0;-4.7321,-1,0;-3.2321,-1.866,0;-4.9641,.866,0;1.0311,-4.2141,0;.1651,-3.7141,0;.3481,-4.3971,0;2.7141,-2.299,0;2.2141,-3.1651,0;2.8971,-2.9821,0;.6651,-2.8481,0;1.5311,-3.3481,0;-1.933,-2.3481,0;-1.067,-2.8481,0;-2,2.866,0;-1,2.866,0;-2.433,-3.2141,0;-1.567,-3.7141,0;-1,3.866,0;-2,3.866,0;-1.433,-1.4821,0;-.567,-1.9821,0;-2,1.866,0;-1,1.866,0;-2.933,-4.0801,0;-2.067,-4.5801,0;-1,4.866,0;-2,4.866,0;-4.3481,-.067,0;-3.8481,.799,0;-.933,-.616,0;2.5311,-1.616,0;-2,.866,0;-2.9821,.299,0;1.1651,-1.9821,0;-2.567,-5.4462,0;-3.433,-4.9462,0;-2,5.866,0;-1,5.866,0;3.0311,-.75,0;2.1651,-.25,0;.366,-1.866,0;-.25,1.299,0;-2.366,-1.134,0;-5.3971,.616,0;-3.25,-5.6292,0;-1.5,6.366,0;2.8481,-.067,0;
Duplicates	ChEBI183137_s0_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183000-0000183249/ChEBI183137_s0_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183000-0000183249/ChEBI183137_s0_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183000-0000183249/ChEBI183137_s0_p7.sdf