CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI183179_s0_p7 (98034)

Formula C₂₀H₄₂N₈O₆

MW 490.6

InChIKey UBEKKPOFLCVTEZ-DAVPCSNTNA-P

Entry_Date 2023-11-01

Net_Charge 2

Number_Atoms 77

Number_Heavy_Atoms 34

Number_Rings 0

Number_Bonds 76

Rotat_Bonds 22

Unbranched_Chain 5

Chiral_Centers 4

ONatoms 14

HB_Donor 9

HB_Acceptor 6

OpenEye_HB_Donors 15

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 9

Lipinski_HB_Acceptors 14

Lipinski_Violations 2

XLogP3 0

XLogP -6.02

logP -1.9625

PSA 276

MR 128.185

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 22.76294

PM7_Total_Energy_ev -6272.93319

PM7_Electronic_Energy_ev -65600.02869

PM7_Dipole_Debye 21.56475

PM7_Point_Group C1

PM7_HOMO_Energy_ev -13.319

PM7_LUMO_Energy_ev -5.677

PM7_COSMO_Area_square_ang 456.34

PM7_COSMO_Volue_cubic_ang 594.08

PM7_Electron_Affinity_ev 5.677

PM7_Ionization_Energy_ev 13.319

PM7_Energy_Gap_ev 7.642

PM7_Global_Hardness_ev 3.821

PM7_Global_Softness_ev 0.26171159382360637

PM7_Chemical_Potential_ev -9.498

PM7_Electronigativity_ev 9.498

PM7_Back_Donation_Energy_ev -0.95525

PM7_Electrophilicity_ev 11.804763674430777

OPENEYE_Name (2~{S})-2-[[(2~{S})-2-[[(2~{S})-6-azaniumyl-2-[[(2~{S})-2-azaniumyl-5-(diaminomethyleneammonio)pentanoyl]amino]hexanoyl]amino]-3-methyl-butanoyl]amino]-3-hydroxy-propanoate

SMILES C(=O)(C(CCC[NH+]=C(N)N)[NH3+])NC(C(=O)NC(C(=O)NC(C(=O)[O-])CO)C(C)C)CCCC[NH3+]

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

InChI 1/C20H40N8O6/c1-11(2)15(18(32)27-14(10-29)19(33)34)28-17(31)13(7-3-4-8-21)26-16(30)12(22)6-5-9-25-20(23)24/h11-15,29H,3-10,21-22H2,1-2H3,(H,26,30)(H,27,32)(H,28,31)(H,33,34)(H4,23,24,25)/p+2/fC20H42N8O6/h21-22,25-28H,23-24H2/q+2

InChI_3D 1S/C20H41N8O6/c1-11(2)15(18(32)27-14(10-29)19(33)34)28-17(31)13(7-3-4-8-21)26-16(30)12(22)6-5-9-25-20(23)24/h11-15,25,29H,3-10,21-24H2,1-2H3,(H,26,30)(H,27,32)(H,28,31)(H,33,34)/p+2/t12-,13-,14-,15-/m0/s1

AuxInfo 1/1/N:6,7,8,10,9,12,11,14,13,15,20,16,17,19,18,1,2,3,4,5,24,25,22,23,21,26,28,27,34,29,30,31,32,33/E:(1,2)(23,24)(33,34)/F:m/E:m/rA:76cCCCCCCCCCCCCCCCCCCCCN+NNN+N+NNNOOOOO-OHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s8;s8;s9;s9;s10;;s1s12;s2s11;s3;s4s15;s6s7s18;d5s13;s5;s5;s14;s16;s1s17;s2s18;s3s19;d1;d2;d3;d4;s4;s15;s6;s6;s6;s7;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s18;s19;s20;s22;s22;s23;s23;s24;s24;s25;s25;s26;s27;s28;s34;s21;s24;s25;/rC:;-.866,2.2321,0;-2.2321,2.866,0;-4.5981,3.2321,0;-2,-5.1962,0;-2.0981,5.0981,0;-.732,5.4641,0;1.7321,.7321,0;-1.5,-2.5981,0;2.5981,.2321,0;.866,1.2321,0;-1,-1.7321,0;-2,-3.4641,0;3.4641,-.268,0;-4.232,4.5981,0;-.5,-.866,0;0,1.7321,0;-1.7321,3.7321,0;-3.732,3.7321,0;-1.232,4.5981,0;-2.5,-4.3301,0;-2.5,-6.0622,0;-1,-5.1962,0;4.3301,-.768,0;.366,-1.366,0;-.5,.866,0;-.866,3.2321,0;-3.2321,2.866,0;1,0,0;-1.7321,1.7321,0;-1.7321,2,0;-5.4641,3.7321,0;-4.5981,2.2321,0;-4.732,5.4641,0;-2.3481,4.6651,0;-1.8481,5.5311,0;-2.5311,5.3481,0;-.299,5.2141,0;-1.1651,5.7141,0;-.482,5.8971,0;1.4821,.299,0;1.9821,1.1651,0;-1.933,-2.3481,0;-1.067,-2.8481,0;2.3481,-.201,0;2.8481,.6651,0;1.116,1.6651,0;.616,.799,0;-1.433,-1.4821,0;-.567,-1.9821,0;-2.433,-3.2141,0;-1.567,-3.7141,0;3.2141,-.701,0;3.7141,.1651,0;-4.6651,4.3481,0;-3.799,4.8481,0;-.933,-.616,0;.25,2.1651,0;-2.1651,3.9821,0;-3.299,3.9821,0;-.799,4.3481,0;-3,-6.0622,0;-2.25,-6.4952,0;-.75,-5.6292,0;-.75,-4.7631,0;4.0801,-1.201,0;4.5801,-.3349,0;.116,-1.799,0;.616,-.933,0;-1,.866,0;-.433,3.4821,0;-3.4821,2.433,0;-5.232,5.4641,0;-3,-4.3301,0;4.7631,-1.018,0;.799,-1.616,0;

Duplicates ChEBI183179_s0_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183000-0000183249/ChEBI183179_s0_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183000-0000183249/ChEBI183179_s0_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183000-0000183249/ChEBI183179_s0_p7.sdf

Formula	C₂₀H₄₂N₈O₆
MW	490.6
InChIKey	UBEKKPOFLCVTEZ-DAVPCSNTNA-P
Entry_Date	2023-11-01
Net_Charge	2
Number_Atoms	77
Number_Heavy_Atoms	34
Number_Rings	0
Number_Bonds	76
Rotat_Bonds	22
Unbranched_Chain	5
Chiral_Centers	4
ONatoms	14
HB_Donor	9
HB_Acceptor	6
OpenEye_HB_Donors	15
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	9
Lipinski_HB_Acceptors	14
Lipinski_Violations	2
XLogP3	0
XLogP	-6.02
logP	-1.9625
PSA	276
MR	128.185
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	22.76294
PM7_Total_Energy_ev	-6272.93319
PM7_Electronic_Energy_ev	-65600.02869
PM7_Dipole_Debye	21.56475
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-13.319
PM7_LUMO_Energy_ev	-5.677
PM7_COSMO_Area_square_ang	456.34
PM7_COSMO_Volue_cubic_ang	594.08
PM7_Electron_Affinity_ev	5.677
PM7_Ionization_Energy_ev	13.319
PM7_Energy_Gap_ev	7.642
PM7_Global_Hardness_ev	3.821
PM7_Global_Softness_ev	0.26171159382360637
PM7_Chemical_Potential_ev	-9.498
PM7_Electronigativity_ev	9.498
PM7_Back_Donation_Energy_ev	-0.95525
PM7_Electrophilicity_ev	11.804763674430777
OPENEYE_Name	(2~{S})-2-[[(2~{S})-2-[[(2~{S})-6-azaniumyl-2-[[(2~{S})-2-azaniumyl-5-(diaminomethyleneammonio)pentanoyl]amino]hexanoyl]amino]-3-methyl-butanoyl]amino]-3-hydroxy-propanoate
SMILES	C(=O)(C(CCC[NH+]=C(N)N)[NH3+])NC(C(=O)NC(C(=O)NC(C(=O)[O-])CO)C(C)C)CCCC[NH3+]
Canonical_SMILES	[NH3+]CCCC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)O)CO)C(C)C)NC(=O)[C@H](CCC[NH]=C(N)N)[NH3+]
InChI	1/C20H40N8O6/c1-11(2)15(18(32)27-14(10-29)19(33)34)28-17(31)13(7-3-4-8-21)26-16(30)12(22)6-5-9-25-20(23)24/h11-15,29H,3-10,21-22H2,1-2H3,(H,26,30)(H,27,32)(H,28,31)(H,33,34)(H4,23,24,25)/p+2/fC20H42N8O6/h21-22,25-28H,23-24H2/q+2
InChI_3D	1S/C20H41N8O6/c1-11(2)15(18(32)27-14(10-29)19(33)34)28-17(31)13(7-3-4-8-21)26-16(30)12(22)6-5-9-25-20(23)24/h11-15,25,29H,3-10,21-24H2,1-2H3,(H,26,30)(H,27,32)(H,28,31)(H,33,34)/p+2/t12-,13-,14-,15-/m0/s1
AuxInfo	1/1/N:6,7,8,10,9,12,11,14,13,15,20,16,17,19,18,1,2,3,4,5,24,25,22,23,21,26,28,27,34,29,30,31,32,33/E:(1,2)(23,24)(33,34)/F:m/E:m/rA:76cCCCCCCCCCCCCCCCCCCCCN+NNN+N+NNNOOOOO-OHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s8;s8;s9;s9;s10;;s1s12;s2s11;s3;s4s15;s6s7s18;d5s13;s5;s5;s14;s16;s1s17;s2s18;s3s19;d1;d2;d3;d4;s4;s15;s6;s6;s6;s7;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s18;s19;s20;s22;s22;s23;s23;s24;s24;s25;s25;s26;s27;s28;s34;s21;s24;s25;/rC:;-.866,2.2321,0;-2.2321,2.866,0;-4.5981,3.2321,0;-2,-5.1962,0;-2.0981,5.0981,0;-.732,5.4641,0;1.7321,.7321,0;-1.5,-2.5981,0;2.5981,.2321,0;.866,1.2321,0;-1,-1.7321,0;-2,-3.4641,0;3.4641,-.268,0;-4.232,4.5981,0;-.5,-.866,0;0,1.7321,0;-1.7321,3.7321,0;-3.732,3.7321,0;-1.232,4.5981,0;-2.5,-4.3301,0;-2.5,-6.0622,0;-1,-5.1962,0;4.3301,-.768,0;.366,-1.366,0;-.5,.866,0;-.866,3.2321,0;-3.2321,2.866,0;1,0,0;-1.7321,1.7321,0;-1.7321,2,0;-5.4641,3.7321,0;-4.5981,2.2321,0;-4.732,5.4641,0;-2.3481,4.6651,0;-1.8481,5.5311,0;-2.5311,5.3481,0;-.299,5.2141,0;-1.1651,5.7141,0;-.482,5.8971,0;1.4821,.299,0;1.9821,1.1651,0;-1.933,-2.3481,0;-1.067,-2.8481,0;2.3481,-.201,0;2.8481,.6651,0;1.116,1.6651,0;.616,.799,0;-1.433,-1.4821,0;-.567,-1.9821,0;-2.433,-3.2141,0;-1.567,-3.7141,0;3.2141,-.701,0;3.7141,.1651,0;-4.6651,4.3481,0;-3.799,4.8481,0;-.933,-.616,0;.25,2.1651,0;-2.1651,3.9821,0;-3.299,3.9821,0;-.799,4.3481,0;-3,-6.0622,0;-2.25,-6.4952,0;-.75,-5.6292,0;-.75,-4.7631,0;4.0801,-1.201,0;4.5801,-.3349,0;.116,-1.799,0;.616,-.933,0;-1,.866,0;-.433,3.4821,0;-3.4821,2.433,0;-5.232,5.4641,0;-3,-4.3301,0;4.7631,-1.018,0;.799,-1.616,0;
Duplicates	ChEBI183179_s0_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183000-0000183249/ChEBI183179_s0_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183000-0000183249/ChEBI183179_s0_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183000-0000183249/ChEBI183179_s0_p7.sdf