CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI188585_t0 (102891)

Formula C₂₂H₂₈N₂O₁₀

MW 480.47

InChIKey XQBSOXRYXYNGRH-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 64

Number_Heavy_Atoms 34

Number_Rings 0

Number_Bonds 63

Rotat_Bonds 19

Unbranched_Chain 2

Chiral_Centers 4

ONatoms 12

HB_Donor 2

HB_Acceptor 6

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 12

Lipinski_Violations 1

XLogP3 0

XLogP 0.51

logP 0.62396

PSA 193.24

MR 115.996

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -334.78934

PM7_Total_Energy_ev -6403.51596

PM7_Electronic_Energy_ev -57667.08321

PM7_Dipole_Debye 2.63054

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.025

PM7_LUMO_Energy_ev -0.496

PM7_COSMO_Area_square_ang 487.7

PM7_COSMO_Volue_cubic_ang 596.35

PM7_Electron_Affinity_ev 0.496

PM7_Ionization_Energy_ev 10.025

PM7_Energy_Gap_ev 9.529

PM7_Global_Hardness_ev 4.7645

PM7_Global_Softness_ev 0.209885612341274

PM7_Chemical_Potential_ev -5.2605

PM7_Electronigativity_ev 5.2605

PM7_Back_Donation_Energy_ev -1.191125

PM7_Electrophilicity_ev 2.9040676094028752

OPENEYE_Name [(1~{R},2~{S},3~{S},4~{R})-5-acetoxy-1-(acetoxymethyl)-2,3-dihydroxy-4-(2-isocyano-3-methyl-but-2-enoyl)oxy-pentyl] 2-isocyano-3-methyl-but-2-enoate

SMILES [C-]#[N+]C(=C(C)C)C(=O)OC(COC(=O)C)C(C(C(COC(=O)C)OC(=O)C(=C(C)C)[N+]#[C-])O)O

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

InChI 1/C22H28N2O10/c1-11(2)17(23-7)21(29)33-15(9-31-13(5)25)19(27)20(28)16(10-32-14(6)26)34-22(30)18(24-8)12(3)4/h15-16,19-20,27-28H,9-10H2,1-6H3

InChI_3D 1S/C22H30N2O10/c1-11(2)17(23-7)21(29)33-15(9-31-13(5)25)19(27)20(28)16(10-32-14(6)26)34-22(30)18(24-8)12(3)4/h7-8,15-16,19-20,27-28H,9-10H2,1-6H3/t15-,16-,19-,20-/m1/s1

AuxInfo 1/0/N:11,12,13,14,15,16,1,2,17,18,5,6,9,10,19,20,3,4,21,22,7,8,23,24,27,28,29,30,25,26,33,34,31,32/E:(1,2,3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)(25,26)(27,28)(29,30)(31,32)(33,34)/CRV:7-1,8-1,23+1,24+1/rA:62cC-C-CCCCCCCCCCCCCCCCCCCCN+N+OOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d3;d4;s3;s4;;;s5;s5;s6;s6;s9;s10;;;s17;s18;s19;s20s21;t1s3;t2s4;d7;d8;d9;d10;s21;s22;s7s19;s8s20;s9s17;s10s18;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s18;s18;s19;s20;s21;s22;s29;s30;/rC:;7.5981,-3.6962,0;2,0,0;8.5981,-1.9641,0;2.5,.866,0;9.5981,-1.9641,0;2.5,-.866,0;8.0981,-1.0981,0;2.2679,-3.7321,0;8.3301,1.7679,0;2,1.7321,0;3.5,.866,0;10.0981,-2.8301,0;10.0981,-1.0981,0;1.4019,-4.2321,0;9.1962,2.2679,0;3.134,-2.2321,0;7.4641,.2679,0;4,-1.7321,0;6.5981,-.2321,0;4.866,-1.2321,0;5.7321,-.7321,0;1,0,0;8.0981,-2.8301,0;2,-1.7321,0;8.5981,-.2321,0;3.134,-4.2321,0;7.4641,2.2679,0;4.366,-.366,0;6.2321,-1.5981,0;3.5,-.866,0;7.0981,-1.0981,0;2.2679,-2.7321,0;8.3301,.7679,0;1.567,1.4821,0;2.433,1.9821,0;1.75,2.1651,0;3.5,.366,0;3.5,1.366,0;4,.866,0;9.6651,-3.0801,0;10.5311,-2.5801,0;10.3481,-3.2631,0;10.5311,-1.3481,0;9.6651,-.8481,0;10.3481,-.6651,0;1.6519,-4.6651,0;1.1519,-3.799,0;.9689,-4.4821,0;8.9462,2.701,0;9.4462,1.8349,0;9.6292,2.5179,0;3.384,-2.6651,0;2.884,-1.799,0;7.2141,.701,0;7.7141,-.1651,0;4.25,-2.1651,0;6.3481,.201,0;5.116,-1.6651,0;5.4821,-.299,0;4.616,.067,0;5.9821,-2.0311,0;

Duplicates ChEBI188585_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188585_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188585_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188585_t0.sdf

Formula	C₂₂H₂₈N₂O₁₀
MW	480.47
InChIKey	XQBSOXRYXYNGRH-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	64
Number_Heavy_Atoms	34
Number_Rings	0
Number_Bonds	63
Rotat_Bonds	19
Unbranched_Chain	2
Chiral_Centers	4
ONatoms	12
HB_Donor	2
HB_Acceptor	6
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	12
Lipinski_Violations	1
XLogP3	0
XLogP	0.51
logP	0.62396
PSA	193.24
MR	115.996
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-334.78934
PM7_Total_Energy_ev	-6403.51596
PM7_Electronic_Energy_ev	-57667.08321
PM7_Dipole_Debye	2.63054
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.025
PM7_LUMO_Energy_ev	-0.496
PM7_COSMO_Area_square_ang	487.7
PM7_COSMO_Volue_cubic_ang	596.35
PM7_Electron_Affinity_ev	0.496
PM7_Ionization_Energy_ev	10.025
PM7_Energy_Gap_ev	9.529
PM7_Global_Hardness_ev	4.7645
PM7_Global_Softness_ev	0.209885612341274
PM7_Chemical_Potential_ev	-5.2605
PM7_Electronigativity_ev	5.2605
PM7_Back_Donation_Energy_ev	-1.191125
PM7_Electrophilicity_ev	2.9040676094028752
OPENEYE_Name	[(1~{R},2~{S},3~{S},4~{R})-5-acetoxy-1-(acetoxymethyl)-2,3-dihydroxy-4-(2-isocyano-3-methyl-but-2-enoyl)oxy-pentyl] 2-isocyano-3-methyl-but-2-enoate
SMILES	[C-]#[N+]C(=C(C)C)C(=O)OC(COC(=O)C)C(C(C(COC(=O)C)OC(=O)C(=C(C)C)[N+]#[C-])O)O
Canonical_SMILES	C#[N]C(=C(C)C)C(=O)O[C@@H]([C@H]([C@@H]([C@H](OC(=O)C(=C(C)C)[N]#C)COC(=O)C)O)O)COC(=O)C
InChI	1/C22H28N2O10/c1-11(2)17(23-7)21(29)33-15(9-31-13(5)25)19(27)20(28)16(10-32-14(6)26)34-22(30)18(24-8)12(3)4/h15-16,19-20,27-28H,9-10H2,1-6H3
InChI_3D	1S/C22H30N2O10/c1-11(2)17(23-7)21(29)33-15(9-31-13(5)25)19(27)20(28)16(10-32-14(6)26)34-22(30)18(24-8)12(3)4/h7-8,15-16,19-20,27-28H,9-10H2,1-6H3/t15-,16-,19-,20-/m1/s1
AuxInfo	1/0/N:11,12,13,14,15,16,1,2,17,18,5,6,9,10,19,20,3,4,21,22,7,8,23,24,27,28,29,30,25,26,33,34,31,32/E:(1,2,3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)(25,26)(27,28)(29,30)(31,32)(33,34)/CRV:7-1,8-1,23+1,24+1/rA:62cC-C-CCCCCCCCCCCCCCCCCCCCN+N+OOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d3;d4;s3;s4;;;s5;s5;s6;s6;s9;s10;;;s17;s18;s19;s20s21;t1s3;t2s4;d7;d8;d9;d10;s21;s22;s7s19;s8s20;s9s17;s10s18;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s18;s18;s19;s20;s21;s22;s29;s30;/rC:;7.5981,-3.6962,0;2,0,0;8.5981,-1.9641,0;2.5,.866,0;9.5981,-1.9641,0;2.5,-.866,0;8.0981,-1.0981,0;2.2679,-3.7321,0;8.3301,1.7679,0;2,1.7321,0;3.5,.866,0;10.0981,-2.8301,0;10.0981,-1.0981,0;1.4019,-4.2321,0;9.1962,2.2679,0;3.134,-2.2321,0;7.4641,.2679,0;4,-1.7321,0;6.5981,-.2321,0;4.866,-1.2321,0;5.7321,-.7321,0;1,0,0;8.0981,-2.8301,0;2,-1.7321,0;8.5981,-.2321,0;3.134,-4.2321,0;7.4641,2.2679,0;4.366,-.366,0;6.2321,-1.5981,0;3.5,-.866,0;7.0981,-1.0981,0;2.2679,-2.7321,0;8.3301,.7679,0;1.567,1.4821,0;2.433,1.9821,0;1.75,2.1651,0;3.5,.366,0;3.5,1.366,0;4,.866,0;9.6651,-3.0801,0;10.5311,-2.5801,0;10.3481,-3.2631,0;10.5311,-1.3481,0;9.6651,-.8481,0;10.3481,-.6651,0;1.6519,-4.6651,0;1.1519,-3.799,0;.9689,-4.4821,0;8.9462,2.701,0;9.4462,1.8349,0;9.6292,2.5179,0;3.384,-2.6651,0;2.884,-1.799,0;7.2141,.701,0;7.7141,-.1651,0;4.25,-2.1651,0;6.3481,.201,0;5.116,-1.6651,0;5.4821,-.299,0;4.616,.067,0;5.9821,-2.0311,0;
Duplicates	ChEBI188585_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188585_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188585_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188585_t0.sdf