CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL110919_s0 (11824)

Formula C₂₈H₅₃N₃O₇

MW 543.74

InChIKey OQCXTIZJZUZLTC-PKRZOPRNNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 91

Number_Heavy_Atoms 38

Number_Rings 0

Number_Bonds 90

Rotat_Bonds 22

Unbranched_Chain 4

Chiral_Centers 6

ONatoms 10

HB_Donor 2

HB_Acceptor 5

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 10

Lipinski_Violations 1

XLogP3 0

XLogP 4.12

logP 4.1218

PSA 125.48

MR 149.846

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -324.77098

PM7_Total_Energy_ev -6780.49439

PM7_Electronic_Energy_ev -74459.89811

PM7_Dipole_Debye 1.68076

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.348

PM7_LUMO_Energy_ev 0.793

PM7_COSMO_Area_square_ang 553.69

PM7_COSMO_Volue_cubic_ang 745.55

PM7_Electron_Affinity_ev -0.793

PM7_Ionization_Energy_ev 9.348

PM7_Energy_Gap_ev 10.141

PM7_Global_Hardness_ev 5.0705

PM7_Global_Softness_ev 0.1972192091509713

PM7_Chemical_Potential_ev -4.2775

PM7_Electronigativity_ev 4.2775

PM7_Back_Donation_Energy_ev -1.267625

PM7_Electrophilicity_ev 1.8042605512276895

OPENEYE_Name methyl (2~{S})-2-[[(2~{S},3~{R})-2-[[(2~{S})-2-[[(2~{S},4~{S})-2,4-dimethyloctanoyl]-methyl-amino]-4-methyl-pentanoyl]amino]-3-hydroperoxy-butanoyl]-methyl-amino]-3-methyl-butanoate

SMILES C(=O)(C(C)CC(C)CCCC)N(C)C(C(=O)NC(C(=O)N(C)C(C(=O)OC)C(C)C)C(C)OO)CC(C)C

Canonical_SMILES CCCC[C@@H](C[C@@H](C(=O)N([C@H](C(=O)N[C@H](C(=O)N([C@H](C(=O)OC)C(C)C)C)[C@H](OO)C)CC(C)C)C)C)C

InChI 1/C28H53N3O7/c1-12-13-14-19(6)16-20(7)26(33)30(9)22(15-17(2)3)25(32)29-23(21(8)38-36)27(34)31(10)24(18(4)5)28(35)37-11/h17-24,36H,12-16H2,1-11H3,(H,29,32)/f/h29H

InChI_3D 1S/C28H53N3O7/c1-12-13-14-19(6)16-20(7)26(33)30(9)22(15-17(2)3)25(32)29-23(21(8)38-36)27(34)31(10)24(18(4)5)28(35)37-11/h17-24,36H,12-16H2,1-11H3,(H,29,32)/t19-,20-,21+,22-,23-,24-/m0/s1

AuxInfo 1/1/N:5,7,8,9,10,11,6,12,13,14,15,16,17,18,20,19,25,26,27,21,28,22,23,24,2,1,3,4,29,30,31,33,32,34,35,36,37,38/E:(2,3)(4,5)/F:m/E:m/rA:91cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;;;;;s5;s16;s17;;;s1s6s19;s2s20;s3;s4;s7s8s20;s9s10s24;s11s18s19;s12s23;s2s23;s1s13s22;s3s14s24;d1;d2;d3;d4;;s4s15;s28s36;s5;s5;s5;s6;s6;s6;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;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;s23;s24;s25;s26;s27;s28;s29;s36;/rC:;.866,1.2321,0;2.2321,.5981,0;4.5981,.9641,0;1.9641,-4.5981,0;-1.366,-.366,0;1.866,2.9641,0;1.5,4.3301,0;3.366,2.8301,0;4.7321,3.1962,0;-2.366,-2.0981,0;.7321,-2,0;-1.5,.866,0;3.7321,-.2679,0;5.4641,-.5359,0;1.0981,-4.0981,0;.2321,-3.5981,0;-.634,-3.0981,0;-1,-1.7321,0;.5,2.5981,0;-.5,-.866,0;0,1.7321,0;1.7321,-.2679,0;3.7321,1.4641,0;1,3.4641,0;4.2321,2.3301,0;-1.5,-2.5981,0;1.2321,-1.134,0;.866,.2321,0;-.5,.866,0;3.2321,.5981,0;1,0,0;1.7321,1.7321,0;1.7321,1.4641,0;5.4641,1.4641,0;2.0981,-2.634,0;4.5981,-.0359,0;2.0981,-1.634,0;2.2141,-4.1651,0;1.7141,-5.0311,0;2.3971,-4.8481,0;-1.116,.067,0;-1.616,-.799,0;-1.799,-.116,0;2.116,3.3971,0;1.616,2.5311,0;2.299,2.7141,0;1.933,4.0801,0;1.067,4.5801,0;1.75,4.7631,0;3.116,2.3971,0;3.616,3.2631,0;2.933,3.0801,0;4.299,3.4462,0;5.1651,2.9462,0;4.9821,3.6292,0;-2.116,-1.6651,0;-2.616,-2.5311,0;-2.799,-1.8481,0;1.1651,-2.25,0;.299,-1.75,0;.4821,-2.433,0;-1.5,.366,0;-1.5,1.366,0;-2,.866,0;3.299,-.5179,0;3.9821,-.701,0;4.1651,-.0179,0;5.7141,-.1029,0;5.8971,-.7859,0;5.2141,-.9689,0;.8481,-4.5311,0;1.3481,-3.6651,0;-.0179,-4.0311,0;.4821,-3.1651,0;-.884,-3.5311,0;-.384,-2.6651,0;-.567,-1.9821,0;-1.433,-1.4821,0;.933,2.3481,0;.067,2.8481,0;-.067,-1.116,0;-.433,1.9821,0;2.1651,-.5179,0;3.299,1.7141,0;.567,3.7141,0;4.6651,2.0801,0;-1.75,-3.0311,0;.799,-.884,0;.433,-.0179,0;2.5311,-2.884,0;

Duplicates CHEMBL110919_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110919_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110919_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110919_s0.sdf

Formula	C₂₈H₅₃N₃O₇
MW	543.74
InChIKey	OQCXTIZJZUZLTC-PKRZOPRNNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	91
Number_Heavy_Atoms	38
Number_Rings	0
Number_Bonds	90
Rotat_Bonds	22
Unbranched_Chain	4
Chiral_Centers	6
ONatoms	10
HB_Donor	2
HB_Acceptor	5
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	10
Lipinski_Violations	1
XLogP3	0
XLogP	4.12
logP	4.1218
PSA	125.48
MR	149.846
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-324.77098
PM7_Total_Energy_ev	-6780.49439
PM7_Electronic_Energy_ev	-74459.89811
PM7_Dipole_Debye	1.68076
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.348
PM7_LUMO_Energy_ev	0.793
PM7_COSMO_Area_square_ang	553.69
PM7_COSMO_Volue_cubic_ang	745.55
PM7_Electron_Affinity_ev	-0.793
PM7_Ionization_Energy_ev	9.348
PM7_Energy_Gap_ev	10.141
PM7_Global_Hardness_ev	5.0705
PM7_Global_Softness_ev	0.1972192091509713
PM7_Chemical_Potential_ev	-4.2775
PM7_Electronigativity_ev	4.2775
PM7_Back_Donation_Energy_ev	-1.267625
PM7_Electrophilicity_ev	1.8042605512276895
OPENEYE_Name	methyl (2~{S})-2-[[(2~{S},3~{R})-2-[[(2~{S})-2-[[(2~{S},4~{S})-2,4-dimethyloctanoyl]-methyl-amino]-4-methyl-pentanoyl]amino]-3-hydroperoxy-butanoyl]-methyl-amino]-3-methyl-butanoate
SMILES	C(=O)(C(C)CC(C)CCCC)N(C)C(C(=O)NC(C(=O)N(C)C(C(=O)OC)C(C)C)C(C)OO)CC(C)C
Canonical_SMILES	CCCC[C@@H](C[C@@H](C(=O)N([C@H](C(=O)N[C@H](C(=O)N([C@H](C(=O)OC)C(C)C)C)[C@H](OO)C)CC(C)C)C)C)C
InChI	1/C28H53N3O7/c1-12-13-14-19(6)16-20(7)26(33)30(9)22(15-17(2)3)25(32)29-23(21(8)38-36)27(34)31(10)24(18(4)5)28(35)37-11/h17-24,36H,12-16H2,1-11H3,(H,29,32)/f/h29H
InChI_3D	1S/C28H53N3O7/c1-12-13-14-19(6)16-20(7)26(33)30(9)22(15-17(2)3)25(32)29-23(21(8)38-36)27(34)31(10)24(18(4)5)28(35)37-11/h17-24,36H,12-16H2,1-11H3,(H,29,32)/t19-,20-,21+,22-,23-,24-/m0/s1
AuxInfo	1/1/N:5,7,8,9,10,11,6,12,13,14,15,16,17,18,20,19,25,26,27,21,28,22,23,24,2,1,3,4,29,30,31,33,32,34,35,36,37,38/E:(2,3)(4,5)/F:m/E:m/rA:91cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;;;;;s5;s16;s17;;;s1s6s19;s2s20;s3;s4;s7s8s20;s9s10s24;s11s18s19;s12s23;s2s23;s1s13s22;s3s14s24;d1;d2;d3;d4;;s4s15;s28s36;s5;s5;s5;s6;s6;s6;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;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;s23;s24;s25;s26;s27;s28;s29;s36;/rC:;.866,1.2321,0;2.2321,.5981,0;4.5981,.9641,0;1.9641,-4.5981,0;-1.366,-.366,0;1.866,2.9641,0;1.5,4.3301,0;3.366,2.8301,0;4.7321,3.1962,0;-2.366,-2.0981,0;.7321,-2,0;-1.5,.866,0;3.7321,-.2679,0;5.4641,-.5359,0;1.0981,-4.0981,0;.2321,-3.5981,0;-.634,-3.0981,0;-1,-1.7321,0;.5,2.5981,0;-.5,-.866,0;0,1.7321,0;1.7321,-.2679,0;3.7321,1.4641,0;1,3.4641,0;4.2321,2.3301,0;-1.5,-2.5981,0;1.2321,-1.134,0;.866,.2321,0;-.5,.866,0;3.2321,.5981,0;1,0,0;1.7321,1.7321,0;1.7321,1.4641,0;5.4641,1.4641,0;2.0981,-2.634,0;4.5981,-.0359,0;2.0981,-1.634,0;2.2141,-4.1651,0;1.7141,-5.0311,0;2.3971,-4.8481,0;-1.116,.067,0;-1.616,-.799,0;-1.799,-.116,0;2.116,3.3971,0;1.616,2.5311,0;2.299,2.7141,0;1.933,4.0801,0;1.067,4.5801,0;1.75,4.7631,0;3.116,2.3971,0;3.616,3.2631,0;2.933,3.0801,0;4.299,3.4462,0;5.1651,2.9462,0;4.9821,3.6292,0;-2.116,-1.6651,0;-2.616,-2.5311,0;-2.799,-1.8481,0;1.1651,-2.25,0;.299,-1.75,0;.4821,-2.433,0;-1.5,.366,0;-1.5,1.366,0;-2,.866,0;3.299,-.5179,0;3.9821,-.701,0;4.1651,-.0179,0;5.7141,-.1029,0;5.8971,-.7859,0;5.2141,-.9689,0;.8481,-4.5311,0;1.3481,-3.6651,0;-.0179,-4.0311,0;.4821,-3.1651,0;-.884,-3.5311,0;-.384,-2.6651,0;-.567,-1.9821,0;-1.433,-1.4821,0;.933,2.3481,0;.067,2.8481,0;-.067,-1.116,0;-.433,1.9821,0;2.1651,-.5179,0;3.299,1.7141,0;.567,3.7141,0;4.6651,2.0801,0;-1.75,-3.0311,0;.799,-.884,0;.433,-.0179,0;2.5311,-2.884,0;
Duplicates	CHEMBL110919_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110919_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110919_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110919_s0.sdf