CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI188585_t1 (102892)

Formula C₂₂H₃₆N₂O₁₀

MW 488.53

InChIKey KCQDNXMCIXJOJB-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 70

Number_Heavy_Atoms 34

Number_Rings 0

Number_Bonds 69

Rotat_Bonds 19

Unbranched_Chain 2

Chiral_Centers 4

ONatoms 12

HB_Donor 4

HB_Acceptor 6

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 12

Lipinski_Violations 1

XLogP3 0

XLogP 0.05

logP 0.4664

PSA 169.72

MR 119.987

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -424.94706

PM7_Total_Energy_ev -6513.89488

PM7_Electronic_Energy_ev -61846.86663

PM7_Dipole_Debye 2.63667

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.791

PM7_LUMO_Energy_ev 0.307

PM7_COSMO_Area_square_ang 488.7

PM7_COSMO_Volue_cubic_ang 603.63

PM7_Electron_Affinity_ev -0.307

PM7_Ionization_Energy_ev 7.791

PM7_Energy_Gap_ev 8.098

PM7_Global_Hardness_ev 4.049

PM7_Global_Softness_ev 0.24697456162015313

PM7_Chemical_Potential_ev -3.742

PM7_Electronigativity_ev 3.742

PM7_Back_Donation_Energy_ev -1.01225

PM7_Electrophilicity_ev 1.7291385527290688

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

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

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

InChI 1/C22H36N2O10/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/h15-16,19-20,23-24,27-28H,9-10H2,1-8H3

InChI_3D 1S/C22H36N2O10/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/h15-16,19-20,23-24,27-28H,9-10H2,1-8H3/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)/rA:70cCCCCCCCCCCCCCCCCCCCCCCNNOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d3;d4;s3;s4;;;s5;s5;s6;s6;s9;s10;;;s17;s18;s19;s20s21;s1s3;s2s4;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;s23;s24;s1;s1;s1;s2;s2;s2;/rC:;-6.4641,8,0;-.866,1.5,0;-5.5981,6.5,0;-1.7321,1,0;-4.7321,7,0;-.866,2.5,0;-5.5981,5.5,0;.7679,3.134,0;-7.2321,3.134,0;-1.7321,0,0;-2.5981,1.5,0;-4.7321,8,0;-3.866,6.5,0;1.7679,3.134,0;-8.2321,3.134,0;-.7321,4,0;-5.7321,4,0;-1.7321,4,0;-4.7321,4,0;-2.7321,4,0;-3.7321,4,0;0,1,0;-6.4641,7,0;0,3,0;-6.4641,5,0;.2679,2.2679,0;-6.7321,2.2679,0;-2.7321,3,0;-3.7321,5,0;-1.7321,3,0;-4.7321,5,0;.2679,4,0;-6.7321,4,0;-1.2321,0,0;-2.2321,0,0;-1.7321,-.5,0;-2.8481,1.067,0;-2.3481,1.933,0;-3.0311,1.75,0;-5.2321,8,0;-4.2321,8,0;-4.7321,8.5,0;-3.616,6.933,0;-4.116,6.067,0;-3.433,6.25,0;1.7679,2.634,0;1.7679,3.634,0;2.2679,3.134,0;-8.2321,2.634,0;-8.2321,3.634,0;-8.7321,3.134,0;-.7321,3.5,0;-.7321,4.5,0;-5.7321,3.5,0;-5.7321,4.5,0;-1.7321,4.5,0;-4.7321,3.5,0;-2.7321,4.5,0;-3.7321,3.5,0;-3.1651,2.75,0;-3.299,5.25,0;.433,1.25,0;-6.8971,6.75,0;.5,0,0;0,-.5,0;-.5,0,0;-6.9641,8,0;-5.9641,8,0;-6.4641,8.5,0;

Duplicates ChEBI188585_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188585_t1.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188585_t1.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188585_t1.sdf

Formula	C₂₂H₃₆N₂O₁₀
MW	488.53
InChIKey	KCQDNXMCIXJOJB-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	70
Number_Heavy_Atoms	34
Number_Rings	0
Number_Bonds	69
Rotat_Bonds	19
Unbranched_Chain	2
Chiral_Centers	4
ONatoms	12
HB_Donor	4
HB_Acceptor	6
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	12
Lipinski_Violations	1
XLogP3	0
XLogP	0.05
logP	0.4664
PSA	169.72
MR	119.987
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-424.94706
PM7_Total_Energy_ev	-6513.89488
PM7_Electronic_Energy_ev	-61846.86663
PM7_Dipole_Debye	2.63667
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.791
PM7_LUMO_Energy_ev	0.307
PM7_COSMO_Area_square_ang	488.7
PM7_COSMO_Volue_cubic_ang	603.63
PM7_Electron_Affinity_ev	-0.307
PM7_Ionization_Energy_ev	7.791
PM7_Energy_Gap_ev	8.098
PM7_Global_Hardness_ev	4.049
PM7_Global_Softness_ev	0.24697456162015313
PM7_Chemical_Potential_ev	-3.742
PM7_Electronigativity_ev	3.742
PM7_Back_Donation_Energy_ev	-1.01225
PM7_Electrophilicity_ev	1.7291385527290688
OPENEYE_Name	[(1~{R},2~{S},3~{S},4~{R})-5-acetoxy-1-(acetoxymethyl)-2,3-dihydroxy-4-[3-methyl-2-(methylamino)but-2-enoyl]oxy-pentyl] 3-methyl-2-(methylamino)but-2-enoate
SMILES	CNC(=C(C)C)C(=O)OC(COC(=O)C)C(C(C(COC(=O)C)OC(=O)C(=C(C)C)NC)O)O
Canonical_SMILES	CNC(=C(C)C)C(=O)O[C@@H]([C@H]([C@@H]([C@H](OC(=O)C(=C(C)C)NC)COC(=O)C)O)O)COC(=O)C
InChI	1/C22H36N2O10/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/h15-16,19-20,23-24,27-28H,9-10H2,1-8H3
InChI_3D	1S/C22H36N2O10/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/h15-16,19-20,23-24,27-28H,9-10H2,1-8H3/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)/rA:70cCCCCCCCCCCCCCCCCCCCCCCNNOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d3;d4;s3;s4;;;s5;s5;s6;s6;s9;s10;;;s17;s18;s19;s20s21;s1s3;s2s4;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;s23;s24;s1;s1;s1;s2;s2;s2;/rC:;-6.4641,8,0;-.866,1.5,0;-5.5981,6.5,0;-1.7321,1,0;-4.7321,7,0;-.866,2.5,0;-5.5981,5.5,0;.7679,3.134,0;-7.2321,3.134,0;-1.7321,0,0;-2.5981,1.5,0;-4.7321,8,0;-3.866,6.5,0;1.7679,3.134,0;-8.2321,3.134,0;-.7321,4,0;-5.7321,4,0;-1.7321,4,0;-4.7321,4,0;-2.7321,4,0;-3.7321,4,0;0,1,0;-6.4641,7,0;0,3,0;-6.4641,5,0;.2679,2.2679,0;-6.7321,2.2679,0;-2.7321,3,0;-3.7321,5,0;-1.7321,3,0;-4.7321,5,0;.2679,4,0;-6.7321,4,0;-1.2321,0,0;-2.2321,0,0;-1.7321,-.5,0;-2.8481,1.067,0;-2.3481,1.933,0;-3.0311,1.75,0;-5.2321,8,0;-4.2321,8,0;-4.7321,8.5,0;-3.616,6.933,0;-4.116,6.067,0;-3.433,6.25,0;1.7679,2.634,0;1.7679,3.634,0;2.2679,3.134,0;-8.2321,2.634,0;-8.2321,3.634,0;-8.7321,3.134,0;-.7321,3.5,0;-.7321,4.5,0;-5.7321,3.5,0;-5.7321,4.5,0;-1.7321,4.5,0;-4.7321,3.5,0;-2.7321,4.5,0;-3.7321,3.5,0;-3.1651,2.75,0;-3.299,5.25,0;.433,1.25,0;-6.8971,6.75,0;.5,0,0;0,-.5,0;-.5,0,0;-6.9641,8,0;-5.9641,8,0;-6.4641,8.5,0;
Duplicates	ChEBI188585_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188585_t1.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188585_t1.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188585_t1.sdf