CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI183179_s0_p0 (98033)

Formula C₂₀H₄₀N₈O₆

MW 488.59

InChIKey UBEKKPOFLCVTEZ-NDBJHUQENA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 74

Number_Heavy_Atoms 34

Number_Rings 0

Number_Bonds 73

Rotat_Bonds 22

Unbranched_Chain 5

Chiral_Centers 4

ONatoms 14

HB_Donor 9

HB_Acceptor 6

OpenEye_HB_Donors 13

OpenEye_HB_Acceptors 8

Lipinski_HB_Donors 9

Lipinski_HB_Acceptors 14

Lipinski_Violations 2

XLogP3 0

XLogP -6.39

logP 0.6575

PSA 261.27

MR 124.707

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -279.48635

PM7_Total_Energy_ev -6259.89253

PM7_Electronic_Energy_ev -60868.24756

PM7_Dipole_Debye 6.24597

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.148

PM7_LUMO_Energy_ev 0.765

PM7_COSMO_Area_square_ang 485.7

PM7_COSMO_Volue_cubic_ang 633.32

PM7_Electron_Affinity_ev -0.765

PM7_Ionization_Energy_ev 9.148

PM7_Energy_Gap_ev 9.913

PM7_Global_Hardness_ev 4.9565

PM7_Global_Softness_ev 0.20175527085645112

PM7_Chemical_Potential_ev -4.1915

PM7_Electronigativity_ev 4.1915

PM7_Back_Donation_Energy_ev -1.239125

PM7_Electrophilicity_ev 1.7722861141934834

OPENEYE_Name (2~{S})-2-[[(2~{S})-2-[[(2~{S})-6-amino-2-[[(2~{S})-2-amino-5-guanidino-pentanoyl]amino]hexanoyl]amino]-3-methyl-butanoyl]amino]-3-hydroxy-propanoic acid

SMILES C(=O)(C(CCCN=C(N)N)N)NC(C(=O)NC(C(=O)NC(C(=O)O)CO)C(C)C)CCCCN

Canonical_SMILES NCCCC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)O)CO)C(C)C)NC(=O)[C@H](CCCN=C(N)N)N

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)/f/h26-28,33H,23-24H2

InChI_3D 1S/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)/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:6,7,8,10,9,12,11,14,13,15,20,16,17,19,18,1,2,3,4,5,24,25,22,23,21,26,28,27,34,29,30,31,33,32/E:(1,2)(23,24)/rA:74cCCCCCCCCCCCCCCCCCCCCNNNNNNNNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s33;s34;/rC:;-.866,2.2321,0;-1.2321,4.5981,0;-2.0981,6.8301,0;3.8301,-2.366,0;-3.0981,3.366,0;-2.7321,2,0;1,3.4641,0;1.2321,-1.866,0;1.5,4.3301,0;.5,2.5981,0;.366,-1.366,0;2.0981,-2.366,0;2,5.1962,0;-.732,7.1962,0;-.5,-.866,0;0,1.7321,0;-1.7321,3.7321,0;-1.232,6.3301,0;-2.2321,2.866,0;2.9641,-2.866,0;4.6962,-2.866,0;3.8301,-1.366,0;2.5,6.0622,0;-1.366,-.366,0;-.5,.866,0;-.866,3.2321,0;-1.7321,5.4641,0;1,0,0;-1.7321,1.7321,0;-.2321,4.5981,0;-2.9641,6.3301,0;-2.0981,7.8301,0;-.232,8.0622,0;-2.8481,3.799,0;-3.3481,2.933,0;-3.5311,3.616,0;-3.1651,2.25,0;-2.299,1.75,0;-2.9821,1.567,0;.567,3.7141,0;1.433,3.2141,0;.9821,-2.299,0;1.4821,-1.433,0;1.933,4.0801,0;1.067,4.5801,0;.067,2.8481,0;.933,2.3481,0;.616,-.933,0;.116,-1.799,0;1.8481,-2.799,0;2.3481,-1.933,0;2.433,4.9462,0;1.567,5.4462,0;-1.1651,7.4462,0;-.299,6.9462,0;-.75,-1.299,0;.433,1.4821,0;-2.1651,3.9821,0;-.799,6.0801,0;-1.799,2.616,0;4.6962,-3.366,0;5.1292,-2.616,0;4.2631,-1.116,0;3.3971,-1.116,0;3,6.0622,0;2.25,6.4952,0;-1.366,.134,0;-1.799,-.616,0;-1,.866,0;-.433,3.4821,0;-2.232,5.4641,0;-2.5311,8.0801,0;-.482,8.4952,0;

Duplicates ChEBI183179_s0_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183000-0000183249/ChEBI183179_s0_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183000-0000183249/ChEBI183179_s0_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183000-0000183249/ChEBI183179_s0_p0.sdf

Formula	C₂₀H₄₀N₈O₆
MW	488.59
InChIKey	UBEKKPOFLCVTEZ-NDBJHUQENA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	74
Number_Heavy_Atoms	34
Number_Rings	0
Number_Bonds	73
Rotat_Bonds	22
Unbranched_Chain	5
Chiral_Centers	4
ONatoms	14
HB_Donor	9
HB_Acceptor	6
OpenEye_HB_Donors	13
OpenEye_HB_Acceptors	8
Lipinski_HB_Donors	9
Lipinski_HB_Acceptors	14
Lipinski_Violations	2
XLogP3	0
XLogP	-6.39
logP	0.6575
PSA	261.27
MR	124.707
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-279.48635
PM7_Total_Energy_ev	-6259.89253
PM7_Electronic_Energy_ev	-60868.24756
PM7_Dipole_Debye	6.24597
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.148
PM7_LUMO_Energy_ev	0.765
PM7_COSMO_Area_square_ang	485.7
PM7_COSMO_Volue_cubic_ang	633.32
PM7_Electron_Affinity_ev	-0.765
PM7_Ionization_Energy_ev	9.148
PM7_Energy_Gap_ev	9.913
PM7_Global_Hardness_ev	4.9565
PM7_Global_Softness_ev	0.20175527085645112
PM7_Chemical_Potential_ev	-4.1915
PM7_Electronigativity_ev	4.1915
PM7_Back_Donation_Energy_ev	-1.239125
PM7_Electrophilicity_ev	1.7722861141934834
OPENEYE_Name	(2~{S})-2-[[(2~{S})-2-[[(2~{S})-6-amino-2-[[(2~{S})-2-amino-5-guanidino-pentanoyl]amino]hexanoyl]amino]-3-methyl-butanoyl]amino]-3-hydroxy-propanoic acid
SMILES	C(=O)(C(CCCN=C(N)N)N)NC(C(=O)NC(C(=O)NC(C(=O)O)CO)C(C)C)CCCCN
Canonical_SMILES	NCCCC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)O)CO)C(C)C)NC(=O)[C@H](CCCN=C(N)N)N
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)/f/h26-28,33H,23-24H2
InChI_3D	1S/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)/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:6,7,8,10,9,12,11,14,13,15,20,16,17,19,18,1,2,3,4,5,24,25,22,23,21,26,28,27,34,29,30,31,33,32/E:(1,2)(23,24)/rA:74cCCCCCCCCCCCCCCCCCCCCNNNNNNNNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s33;s34;/rC:;-.866,2.2321,0;-1.2321,4.5981,0;-2.0981,6.8301,0;3.8301,-2.366,0;-3.0981,3.366,0;-2.7321,2,0;1,3.4641,0;1.2321,-1.866,0;1.5,4.3301,0;.5,2.5981,0;.366,-1.366,0;2.0981,-2.366,0;2,5.1962,0;-.732,7.1962,0;-.5,-.866,0;0,1.7321,0;-1.7321,3.7321,0;-1.232,6.3301,0;-2.2321,2.866,0;2.9641,-2.866,0;4.6962,-2.866,0;3.8301,-1.366,0;2.5,6.0622,0;-1.366,-.366,0;-.5,.866,0;-.866,3.2321,0;-1.7321,5.4641,0;1,0,0;-1.7321,1.7321,0;-.2321,4.5981,0;-2.9641,6.3301,0;-2.0981,7.8301,0;-.232,8.0622,0;-2.8481,3.799,0;-3.3481,2.933,0;-3.5311,3.616,0;-3.1651,2.25,0;-2.299,1.75,0;-2.9821,1.567,0;.567,3.7141,0;1.433,3.2141,0;.9821,-2.299,0;1.4821,-1.433,0;1.933,4.0801,0;1.067,4.5801,0;.067,2.8481,0;.933,2.3481,0;.616,-.933,0;.116,-1.799,0;1.8481,-2.799,0;2.3481,-1.933,0;2.433,4.9462,0;1.567,5.4462,0;-1.1651,7.4462,0;-.299,6.9462,0;-.75,-1.299,0;.433,1.4821,0;-2.1651,3.9821,0;-.799,6.0801,0;-1.799,2.616,0;4.6962,-3.366,0;5.1292,-2.616,0;4.2631,-1.116,0;3.3971,-1.116,0;3,6.0622,0;2.25,6.4952,0;-1.366,.134,0;-1.799,-.616,0;-1,.866,0;-.433,3.4821,0;-2.232,5.4641,0;-2.5311,8.0801,0;-.482,8.4952,0;
Duplicates	ChEBI183179_s0_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183000-0000183249/ChEBI183179_s0_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183000-0000183249/ChEBI183179_s0_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183000-0000183249/ChEBI183179_s0_p0.sdf