CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI182843_s0 (97788)

Formula C₂₆H₄₅N₃O₁₀

MW 559.66

InChIKey YBUWNKPGCLTWJO-BLVVQURYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 84

Number_Heavy_Atoms 39

Number_Rings 0

Number_Bonds 83

Rotat_Bonds 22

Unbranched_Chain 1

Chiral_Centers 6

ONatoms 13

HB_Donor 5

HB_Acceptor 8

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 13

Lipinski_Violations 2

XLogP3 0

XLogP 0.99

logP 1.5464

PSA 197.43

MR 141.605

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -504.57925

PM7_Total_Energy_ev -7315.96377

PM7_Electronic_Energy_ev -78109.17589

PM7_Dipole_Debye 8.10744

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.974

PM7_LUMO_Energy_ev 0.017

PM7_COSMO_Area_square_ang 519.93

PM7_COSMO_Volue_cubic_ang 732.21

PM7_Electron_Affinity_ev -0.017

PM7_Ionization_Energy_ev 9.974

PM7_Energy_Gap_ev 9.991

PM7_Global_Hardness_ev 4.9955

PM7_Global_Softness_ev 0.20018016214593135

PM7_Chemical_Potential_ev -4.9785

PM7_Electronigativity_ev 4.9785

PM7_Back_Donation_Energy_ev -1.248875

PM7_Electrophilicity_ev 2.48077892603343

OPENEYE_Name (2~{S})-2-[[(2~{R})-2-[(2~{S})-2-[[(2~{S})-2-[(2~{S})-2-[[(2~{S})-2-hydroxypropanoyl]amino]-3-methyl-butanoyl]oxy-3-methyl-butanoyl]amino]-3-methyl-butanoyl]oxypropanoyl]amino]-3-methyl-butanoic acid

SMILES C(=O)(C(C)O)NC(C(=O)OC(C(=O)NC(C(=O)OC(C(=O)NC(C(=O)O)C(C)C)C)C(C)C)C(C)C)C(C)C

Canonical_SMILES C[C@H](C(=O)N[C@H](C(=O)O)C(C)C)OC(=O)[C@H](C(C)C)NC(=O)[C@H](C(C)C)OC(=O)[C@H](C(C)C)NC(=O)[C@@H](O)C

InChI 1/C26H45N3O10/c1-11(2)17(24(34)35)27-22(32)16(10)38-25(36)18(12(3)4)29-23(33)20(14(7)8)39-26(37)19(13(5)6)28-21(31)15(9)30/h11-20,30H,1-10H3,(H,27,32)(H,28,31)(H,29,33)(H,34,35)/f/h27-29,34H

InChI_3D 1S/C26H45N3O10/c1-11(2)17(24(34)35)27-22(32)16(10)38-25(36)18(12(3)4)29-23(33)20(14(7)8)39-26(37)19(13(5)6)28-21(31)15(9)30/h11-20,30H,1-10H3,(H,27,32)(H,28,31)(H,29,33)(H,34,35)/t15-,16+,17-,18-,19-,20-/m0/s1

AuxInfo 1/1/N:11,12,13,14,15,16,9,10,7,8,24,25,26,23,17,18,20,21,22,19,1,2,3,4,5,6,27,28,29,37,30,31,32,33,36,34,35,38,39/E:(1,2)(3,4)(5,6)(7,8)(34,35)/F:11,12,13,14,15,16,9,10,7,8,24,25,26,23,17,18,20,21,22,19,1,2,3,4,5,6,27,28,29,37,30,31,32,36,33,34,35,38,39/E:(1,2)(3,4)(5,6)(7,8)/rA:84cCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;;;;;;s1s7;s2s8;s3;s4;s5;s6;s9s10s19;s11s12s20;s13s14s21;s15s16s22;s2s20;s1s22;s3s21;d1;d2;d3;d4;d5;d6;s4;s17;s5s18;s6s19;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;s29;s36;s37;/rC:;-3.366,5.0981,0;-2.7321,.7321,0;-5.2321,6.5981,0;-4.2321,2.5981,0;-1.5,-.134,0;-1,-1.7321,0;-2.366,4.0981,0;-2.866,-1.5,0;-4.2321,-1.866,0;-3.2321,7.5981,0;-4.2321,8.5981,0;-5.2321,.5981,0;-6.2321,1.5981,0;-2.5,1.866,0;-1.5,2.866,0;-.5,-.866,0;-3.366,4.0981,0;-3.2321,-.134,0;-4.2321,6.5981,0;-4.2321,1.5981,0;-1.5,.866,0;-3.7321,-1,0;-4.2321,7.5981,0;-5.2321,1.5981,0;-1.5,1.866,0;-4.2321,5.5981,0;-.5,.866,0;-3.2321,1.5981,0;1,0,0;-2.5,5.5981,0;-1.7321,.7321,0;-5.7321,7.4641,0;-5.0981,3.0981,0;-.634,-.634,0;-5.7321,5.7321,0;.366,-1.366,0;-3.366,3.0981,0;-2.366,-.634,0;-.567,-1.9821,0;-1.25,-2.1651,0;-1.433,-1.4821,0;-2.366,4.5981,0;-1.866,4.0981,0;-2.366,3.5981,0;-2.616,-1.067,0;-3.116,-1.933,0;-2.433,-1.75,0;-3.799,-2.116,0;-4.4821,-2.299,0;-4.6651,-1.616,0;-3.2321,7.0981,0;-3.2321,8.0981,0;-2.7321,7.5981,0;-3.7321,8.5981,0;-4.7321,8.5981,0;-4.2321,9.0981,0;-4.7321,.5981,0;-5.2321,.0981,0;-5.7321,.5981,0;-6.2321,1.0981,0;-6.2321,2.0981,0;-6.7321,1.5981,0;-2.5,1.366,0;-2.5,2.366,0;-3,1.866,0;-2,2.866,0;-1,2.866,0;-1.5,3.366,0;-.933,-.616,0;-3.866,4.0981,0;-3.6651,.116,0;-3.7321,6.5981,0;-4.2321,1.0981,0;-2,.866,0;-4.1651,-.75,0;-4.7321,7.5981,0;-5.2321,2.0981,0;-1,1.866,0;-4.6651,5.3481,0;-.25,1.299,0;-2.9821,2.0311,0;-6.2321,5.7321,0;.799,-1.116,0;

Duplicates ChEBI182843_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182750-0000182999/ChEBI182843_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182750-0000182999/ChEBI182843_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182750-0000182999/ChEBI182843_s0.sdf

Formula	C₂₆H₄₅N₃O₁₀
MW	559.66
InChIKey	YBUWNKPGCLTWJO-BLVVQURYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	84
Number_Heavy_Atoms	39
Number_Rings	0
Number_Bonds	83
Rotat_Bonds	22
Unbranched_Chain	1
Chiral_Centers	6
ONatoms	13
HB_Donor	5
HB_Acceptor	8
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	13
Lipinski_Violations	2
XLogP3	0
XLogP	0.99
logP	1.5464
PSA	197.43
MR	141.605
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-504.57925
PM7_Total_Energy_ev	-7315.96377
PM7_Electronic_Energy_ev	-78109.17589
PM7_Dipole_Debye	8.10744
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.974
PM7_LUMO_Energy_ev	0.017
PM7_COSMO_Area_square_ang	519.93
PM7_COSMO_Volue_cubic_ang	732.21
PM7_Electron_Affinity_ev	-0.017
PM7_Ionization_Energy_ev	9.974
PM7_Energy_Gap_ev	9.991
PM7_Global_Hardness_ev	4.9955
PM7_Global_Softness_ev	0.20018016214593135
PM7_Chemical_Potential_ev	-4.9785
PM7_Electronigativity_ev	4.9785
PM7_Back_Donation_Energy_ev	-1.248875
PM7_Electrophilicity_ev	2.48077892603343
OPENEYE_Name	(2~{S})-2-[[(2~{R})-2-[(2~{S})-2-[[(2~{S})-2-[(2~{S})-2-[[(2~{S})-2-hydroxypropanoyl]amino]-3-methyl-butanoyl]oxy-3-methyl-butanoyl]amino]-3-methyl-butanoyl]oxypropanoyl]amino]-3-methyl-butanoic acid
SMILES	C(=O)(C(C)O)NC(C(=O)OC(C(=O)NC(C(=O)OC(C(=O)NC(C(=O)O)C(C)C)C)C(C)C)C(C)C)C(C)C
Canonical_SMILES	C[C@H](C(=O)N[C@H](C(=O)O)C(C)C)OC(=O)[C@H](C(C)C)NC(=O)[C@H](C(C)C)OC(=O)[C@H](C(C)C)NC(=O)[C@@H](O)C
InChI	1/C26H45N3O10/c1-11(2)17(24(34)35)27-22(32)16(10)38-25(36)18(12(3)4)29-23(33)20(14(7)8)39-26(37)19(13(5)6)28-21(31)15(9)30/h11-20,30H,1-10H3,(H,27,32)(H,28,31)(H,29,33)(H,34,35)/f/h27-29,34H
InChI_3D	1S/C26H45N3O10/c1-11(2)17(24(34)35)27-22(32)16(10)38-25(36)18(12(3)4)29-23(33)20(14(7)8)39-26(37)19(13(5)6)28-21(31)15(9)30/h11-20,30H,1-10H3,(H,27,32)(H,28,31)(H,29,33)(H,34,35)/t15-,16+,17-,18-,19-,20-/m0/s1
AuxInfo	1/1/N:11,12,13,14,15,16,9,10,7,8,24,25,26,23,17,18,20,21,22,19,1,2,3,4,5,6,27,28,29,37,30,31,32,33,36,34,35,38,39/E:(1,2)(3,4)(5,6)(7,8)(34,35)/F:11,12,13,14,15,16,9,10,7,8,24,25,26,23,17,18,20,21,22,19,1,2,3,4,5,6,27,28,29,37,30,31,32,36,33,34,35,38,39/E:(1,2)(3,4)(5,6)(7,8)/rA:84cCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;;;;;;s1s7;s2s8;s3;s4;s5;s6;s9s10s19;s11s12s20;s13s14s21;s15s16s22;s2s20;s1s22;s3s21;d1;d2;d3;d4;d5;d6;s4;s17;s5s18;s6s19;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;s29;s36;s37;/rC:;-3.366,5.0981,0;-2.7321,.7321,0;-5.2321,6.5981,0;-4.2321,2.5981,0;-1.5,-.134,0;-1,-1.7321,0;-2.366,4.0981,0;-2.866,-1.5,0;-4.2321,-1.866,0;-3.2321,7.5981,0;-4.2321,8.5981,0;-5.2321,.5981,0;-6.2321,1.5981,0;-2.5,1.866,0;-1.5,2.866,0;-.5,-.866,0;-3.366,4.0981,0;-3.2321,-.134,0;-4.2321,6.5981,0;-4.2321,1.5981,0;-1.5,.866,0;-3.7321,-1,0;-4.2321,7.5981,0;-5.2321,1.5981,0;-1.5,1.866,0;-4.2321,5.5981,0;-.5,.866,0;-3.2321,1.5981,0;1,0,0;-2.5,5.5981,0;-1.7321,.7321,0;-5.7321,7.4641,0;-5.0981,3.0981,0;-.634,-.634,0;-5.7321,5.7321,0;.366,-1.366,0;-3.366,3.0981,0;-2.366,-.634,0;-.567,-1.9821,0;-1.25,-2.1651,0;-1.433,-1.4821,0;-2.366,4.5981,0;-1.866,4.0981,0;-2.366,3.5981,0;-2.616,-1.067,0;-3.116,-1.933,0;-2.433,-1.75,0;-3.799,-2.116,0;-4.4821,-2.299,0;-4.6651,-1.616,0;-3.2321,7.0981,0;-3.2321,8.0981,0;-2.7321,7.5981,0;-3.7321,8.5981,0;-4.7321,8.5981,0;-4.2321,9.0981,0;-4.7321,.5981,0;-5.2321,.0981,0;-5.7321,.5981,0;-6.2321,1.0981,0;-6.2321,2.0981,0;-6.7321,1.5981,0;-2.5,1.366,0;-2.5,2.366,0;-3,1.866,0;-2,2.866,0;-1,2.866,0;-1.5,3.366,0;-.933,-.616,0;-3.866,4.0981,0;-3.6651,.116,0;-3.7321,6.5981,0;-4.2321,1.0981,0;-2,.866,0;-4.1651,-.75,0;-4.7321,7.5981,0;-5.2321,2.0981,0;-1,1.866,0;-4.6651,5.3481,0;-.25,1.299,0;-2.9821,2.0311,0;-6.2321,5.7321,0;.799,-1.116,0;
Duplicates	ChEBI182843_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182750-0000182999/ChEBI182843_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182750-0000182999/ChEBI182843_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182750-0000182999/ChEBI182843_s0.sdf