CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI183137_s0_p0 (97989)

Formula C₂₁H₄₂N₆O₆

MW 474.6

InChIKey YTRFFJUOYBMLPN-GVUAMBNMNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 75

Number_Heavy_Atoms 33

Number_Rings 0

Number_Bonds 74

Rotat_Bonds 23

Unbranched_Chain 5

Chiral_Centers 5

ONatoms 12

HB_Donor 8

HB_Acceptor 6

OpenEye_HB_Donors 11

OpenEye_HB_Acceptors 8

Lipinski_HB_Donors 8

Lipinski_HB_Acceptors 12

Lipinski_Violations 2

XLogP3 0

XLogP -3.62

logP 1.4227

PSA 222.89

MR 123.122

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -298.36728

PM7_Total_Energy_ev -6037.74921

PM7_Electronic_Energy_ev -56272.76946

PM7_Dipole_Debye 5.39781

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.544

PM7_LUMO_Energy_ev 0.148

PM7_COSMO_Area_square_ang 529.13

PM7_COSMO_Volue_cubic_ang 621.59

PM7_Electron_Affinity_ev -0.148

PM7_Ionization_Energy_ev 9.544

PM7_Energy_Gap_ev 9.692

PM7_Global_Hardness_ev 4.846

PM7_Global_Softness_ev 0.20635575732562939

PM7_Chemical_Potential_ev -4.698

PM7_Electronigativity_ev 4.698

PM7_Back_Donation_Energy_ev -1.2115

PM7_Electrophilicity_ev 2.2772600082542303

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

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

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

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)/f/h25-27,32H

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)/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:5,6,7,9,8,11,10,13,12,15,14,16,21,19,17,20,18,1,3,2,4,23,22,24,26,25,27,33,28,30,29,32,31/rA:75cCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s32;s33;/rC:;-.5,-2.5981,0;.5,2.5981,0;2.866,2.232,0;-3.5981,-1.9641,0;-2.366,-3.8301,0;-2.7321,-2.4641,0;1.2321,-1.866,0;-1.7321,2.7321,0;2.0981,-2.366,0;-2.5981,3.2321,0;.366,-1.366,0;-.866,2.2321,0;2.9641,-2.866,0;-3.4641,3.7321,0;2.5,.866,0;-.5,-.866,0;-1,-3.4641,0;0,1.7321,0;2,1.7321,0;-1.866,-2.9641,0;3.8301,-3.366,0;-4.3301,4.2321,0;-.134,-3.9641,0;-1,-1.7321,0;-.5,.866,0;1.5,2.5981,0;1,0,0;.5,-2.5981,0;0,3.4641,0;3.7321,1.732,0;2.866,3.232,0;3,0,0;-3.8481,-2.3971,0;-3.3481,-1.5311,0;-4.0311,-1.7141,0;-2.799,-3.5801,0;-1.933,-4.0801,0;-2.616,-4.2631,0;-2.4821,-2.0311,0;-2.9821,-2.8971,0;.9821,-2.299,0;1.4821,-1.433,0;-1.4821,3.1651,0;-1.9821,2.299,0;2.3481,-1.933,0;1.8481,-2.799,0;-2.8481,2.799,0;-2.3481,3.6651,0;.116,-1.799,0;.616,-.933,0;-1.116,1.799,0;-.616,2.6651,0;3.2141,-2.433,0;2.7141,-3.299,0;-3.7141,3.299,0;-3.2141,4.1651,0;2.933,1.116,0;2.067,.616,0;-.933,-.616,0;-1.25,-3.8971,0;.433,1.4821,0;1.567,1.4821,0;-1.616,-2.5311,0;4.2631,-3.116,0;3.8301,-3.866,0;-4.7631,3.9821,0;-4.3301,4.7321,0;-.134,-4.4641,0;.299,-3.7141,0;-1.5,-1.7321,0;-1,.866,0;1.75,3.0311,0;3.299,3.482,0;3.5,0,0;

Duplicates ChEBI183137_s0_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183000-0000183249/ChEBI183137_s0_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183000-0000183249/ChEBI183137_s0_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183000-0000183249/ChEBI183137_s0_p0.sdf

Formula	C₂₁H₄₂N₆O₆
MW	474.6
InChIKey	YTRFFJUOYBMLPN-GVUAMBNMNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	75
Number_Heavy_Atoms	33
Number_Rings	0
Number_Bonds	74
Rotat_Bonds	23
Unbranched_Chain	5
Chiral_Centers	5
ONatoms	12
HB_Donor	8
HB_Acceptor	6
OpenEye_HB_Donors	11
OpenEye_HB_Acceptors	8
Lipinski_HB_Donors	8
Lipinski_HB_Acceptors	12
Lipinski_Violations	2
XLogP3	0
XLogP	-3.62
logP	1.4227
PSA	222.89
MR	123.122
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-298.36728
PM7_Total_Energy_ev	-6037.74921
PM7_Electronic_Energy_ev	-56272.76946
PM7_Dipole_Debye	5.39781
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.544
PM7_LUMO_Energy_ev	0.148
PM7_COSMO_Area_square_ang	529.13
PM7_COSMO_Volue_cubic_ang	621.59
PM7_Electron_Affinity_ev	-0.148
PM7_Ionization_Energy_ev	9.544
PM7_Energy_Gap_ev	9.692
PM7_Global_Hardness_ev	4.846
PM7_Global_Softness_ev	0.20635575732562939
PM7_Chemical_Potential_ev	-4.698
PM7_Electronigativity_ev	4.698
PM7_Back_Donation_Energy_ev	-1.2115
PM7_Electrophilicity_ev	2.2772600082542303
OPENEYE_Name	(2~{S})-2-[[(2~{S})-6-amino-2-[[(2~{S})-6-amino-2-[[(2~{S},3~{R})-2-amino-3-methyl-pentanoyl]amino]hexanoyl]amino]hexanoyl]amino]-3-hydroxy-propanoic acid
SMILES	C(=O)(C(CCCCN)NC(=O)C(C(C)CC)N)NC(C(=O)NC(C(=O)O)CO)CCCCN
Canonical_SMILES	NCCCC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)O)CO)CCCCN)NC(=O)[C@H]([C@@H](CC)C)N
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)/f/h25-27,32H
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)/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:5,6,7,9,8,11,10,13,12,15,14,16,21,19,17,20,18,1,3,2,4,23,22,24,26,25,27,33,28,30,29,32,31/rA:75cCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s32;s33;/rC:;-.5,-2.5981,0;.5,2.5981,0;2.866,2.232,0;-3.5981,-1.9641,0;-2.366,-3.8301,0;-2.7321,-2.4641,0;1.2321,-1.866,0;-1.7321,2.7321,0;2.0981,-2.366,0;-2.5981,3.2321,0;.366,-1.366,0;-.866,2.2321,0;2.9641,-2.866,0;-3.4641,3.7321,0;2.5,.866,0;-.5,-.866,0;-1,-3.4641,0;0,1.7321,0;2,1.7321,0;-1.866,-2.9641,0;3.8301,-3.366,0;-4.3301,4.2321,0;-.134,-3.9641,0;-1,-1.7321,0;-.5,.866,0;1.5,2.5981,0;1,0,0;.5,-2.5981,0;0,3.4641,0;3.7321,1.732,0;2.866,3.232,0;3,0,0;-3.8481,-2.3971,0;-3.3481,-1.5311,0;-4.0311,-1.7141,0;-2.799,-3.5801,0;-1.933,-4.0801,0;-2.616,-4.2631,0;-2.4821,-2.0311,0;-2.9821,-2.8971,0;.9821,-2.299,0;1.4821,-1.433,0;-1.4821,3.1651,0;-1.9821,2.299,0;2.3481,-1.933,0;1.8481,-2.799,0;-2.8481,2.799,0;-2.3481,3.6651,0;.116,-1.799,0;.616,-.933,0;-1.116,1.799,0;-.616,2.6651,0;3.2141,-2.433,0;2.7141,-3.299,0;-3.7141,3.299,0;-3.2141,4.1651,0;2.933,1.116,0;2.067,.616,0;-.933,-.616,0;-1.25,-3.8971,0;.433,1.4821,0;1.567,1.4821,0;-1.616,-2.5311,0;4.2631,-3.116,0;3.8301,-3.866,0;-4.7631,3.9821,0;-4.3301,4.7321,0;-.134,-4.4641,0;.299,-3.7141,0;-1.5,-1.7321,0;-1,.866,0;1.75,3.0311,0;3.299,3.482,0;3.5,0,0;
Duplicates	ChEBI183137_s0_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183000-0000183249/ChEBI183137_s0_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183000-0000183249/ChEBI183137_s0_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183000-0000183249/ChEBI183137_s0_p0.sdf