CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI185778_p7 (100373)

Formula C₂₀H₃₀N₂O₈

MW 426.47

InChIKey KJDRJNKGQKPQBS-XBTAAFKLNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 61

Number_Heavy_Atoms 30

Number_Rings 2

Number_Bonds 62

Rotat_Bonds 13

Unbranched_Chain 2

Chiral_Centers 5

ONatoms 10

HB_Donor 6

HB_Acceptor 6

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 10

Lipinski_Violations 0

XLogP3 0

XLogP 0.61

logP -1.4894

PSA 149.99

MR 108.824

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -300.94241

PM7_Total_Energy_ev -5595.2863

PM7_Electronic_Energy_ev -51136.74531

PM7_Dipole_Debye 16.10936

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.661

PM7_LUMO_Energy_ev -0.861

PM7_COSMO_Area_square_ang 391.3

PM7_COSMO_Volue_cubic_ang 497.7

PM7_Electron_Affinity_ev 0.861

PM7_Ionization_Energy_ev 8.661

PM7_Energy_Gap_ev 7.8

PM7_Global_Hardness_ev 3.9

PM7_Global_Softness_ev 0.2564102564102564

PM7_Chemical_Potential_ev -4.761

PM7_Electronigativity_ev 4.761

PM7_Back_Donation_Energy_ev -0.975

PM7_Electrophilicity_ev 2.9060411538461537

OPENEYE_Name (2~{S},3~{S},4~{S},5~{R},6~{S})-6-[3-[[2-(diethylammonio)acetyl]amino]-2,4-dimethyl-phenoxy]-3,4,5-trihydroxy-tetrahydropyran-2-carboxylate

SMILES c1cc(c(c(c1C)NC(=O)C[NH+](CC)CC)C)OC2C(C(C(C(O2)C(=O)[O-])O)O)O

Canonical_SMILES CC[NH+](CC(=O)Nc1c(C)ccc(c1C)O[C@@H]1O[C@H](C(=O)O)[C@H]([C@@H]([C@H]1O)O)O)CC

InChI 1/C20H30N2O8/c1-5-22(6-2)9-13(23)21-14-10(3)7-8-12(11(14)4)29-20-17(26)15(24)16(25)18(30-20)19(27)28/h7-8,15-18,20,24-26H,5-6,9H2,1-4H3,(H,21,23)(H,27,28)/f/h21-22H

InChI_3D 1S/C20H30N2O8/c1-5-22(6-2)9-13(23)21-14-10(3)7-8-12(11(14)4)29-20-17(26)15(24)16(25)18(30-20)19(27)28/h7-8,15-18,20,24-26H,5-6,9H2,1-4H3,(H,21,23)(H,27,28)/p+1/t15-,16-,17+,18-,20+/m0/s1

AuxInfo 1/1/N:16,17,14,15,19,20,1,2,18,3,4,6,8,5,11,10,12,9,7,13,21,22,24,28,27,29,23,26,30,25/E:(1,2)(5,6)(27,28)/F:m/E:m/rA:60cCCCCCCCCCCCCCCCCCCCCNN+OOOO-OOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d3s4;s2d4;;;s7;s9;s10;s11;s12;s3;s4;;;s8;s16;s17;s5s8;s18s19s20;d7;d8;s9s13;s7;s10;s11;s12;s6s13;s1;s2;s9;s10;s11;s12;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;s20;s20;s21;s27;s28;s29;s22;/rC:3.8369,2.0128,0;2.8463,1.8421,0;4.1799,2.9521,0;2.5517,3.5519,0;3.5424,3.7226,0;2.1987,2.6108,0;-1.2132,2.441,0;4.8752,4.8287,0;-.8675,1.5027,0;-.8675,.4975,0;;.8675,.4975,0;.8675,1.5027,0;5.9045,3.2492,0;1.9143,4.3224,0;7.445,6.0103,0;3.6936,7.3986,0;5.2222,5.7666,0;6.5071,6.3573,0;4.6315,7.0515,0;3.8894,4.6604,0;5.5693,6.7044,0;-.5734,3.2096,0;5.5138,4.0593,0;0,2.0104,0;-2.1987,2.6108,0;-1.4629,-1.1481,0;1.1236,-1.3417,0;1.8525,.6702,0;1.2132,2.441,0;4.1574,1.6289,0;2.6748,1.3724,0;-1.3597,1.4149,0;-1.36,.5838,0;-.321,-.3833,0;1.0376,.0273,0;1.3597,1.4149,0;5.8196,3.742,0;5.9894,2.7565,0;6.3972,3.3341,0;1.529,4.0036,0;1.5955,4.7076,0;2.2995,4.6411,0;7.2714,5.5414,0;7.6185,6.4792,0;7.9139,5.8367,0;3.8672,7.8675,0;3.5201,6.9297,0;3.2247,7.5721,0;5.6912,5.593,0;4.7533,5.9401,0;6.6807,6.8263,0;6.3336,5.8884,0;4.4579,6.5826,0;4.805,7.5204,0;3.5701,5.0452,0;-1.9551,-1.2359,0;.9521,-1.8113,0;2.1735,.2869,0;5.7428,7.1733,0;

Duplicates ChEBI185778_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185750-0000185999/ChEBI185778_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185750-0000185999/ChEBI185778_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185750-0000185999/ChEBI185778_p7.sdf

Formula	C₂₀H₃₀N₂O₈
MW	426.47
InChIKey	KJDRJNKGQKPQBS-XBTAAFKLNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	61
Number_Heavy_Atoms	30
Number_Rings	2
Number_Bonds	62
Rotat_Bonds	13
Unbranched_Chain	2
Chiral_Centers	5
ONatoms	10
HB_Donor	6
HB_Acceptor	6
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	10
Lipinski_Violations	0
XLogP3	0
XLogP	0.61
logP	-1.4894
PSA	149.99
MR	108.824
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-300.94241
PM7_Total_Energy_ev	-5595.2863
PM7_Electronic_Energy_ev	-51136.74531
PM7_Dipole_Debye	16.10936
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.661
PM7_LUMO_Energy_ev	-0.861
PM7_COSMO_Area_square_ang	391.3
PM7_COSMO_Volue_cubic_ang	497.7
PM7_Electron_Affinity_ev	0.861
PM7_Ionization_Energy_ev	8.661
PM7_Energy_Gap_ev	7.8
PM7_Global_Hardness_ev	3.9
PM7_Global_Softness_ev	0.2564102564102564
PM7_Chemical_Potential_ev	-4.761
PM7_Electronigativity_ev	4.761
PM7_Back_Donation_Energy_ev	-0.975
PM7_Electrophilicity_ev	2.9060411538461537
OPENEYE_Name	(2~{S},3~{S},4~{S},5~{R},6~{S})-6-[3-[[2-(diethylammonio)acetyl]amino]-2,4-dimethyl-phenoxy]-3,4,5-trihydroxy-tetrahydropyran-2-carboxylate
SMILES	c1cc(c(c(c1C)NC(=O)C[NH+](CC)CC)C)OC2C(C(C(C(O2)C(=O)[O-])O)O)O
Canonical_SMILES	CC[NH+](CC(=O)Nc1c(C)ccc(c1C)O[C@@H]1O[C@H](C(=O)O)[C@H]([C@@H]([C@H]1O)O)O)CC
InChI	1/C20H30N2O8/c1-5-22(6-2)9-13(23)21-14-10(3)7-8-12(11(14)4)29-20-17(26)15(24)16(25)18(30-20)19(27)28/h7-8,15-18,20,24-26H,5-6,9H2,1-4H3,(H,21,23)(H,27,28)/f/h21-22H
InChI_3D	1S/C20H30N2O8/c1-5-22(6-2)9-13(23)21-14-10(3)7-8-12(11(14)4)29-20-17(26)15(24)16(25)18(30-20)19(27)28/h7-8,15-18,20,24-26H,5-6,9H2,1-4H3,(H,21,23)(H,27,28)/p+1/t15-,16-,17+,18-,20+/m0/s1
AuxInfo	1/1/N:16,17,14,15,19,20,1,2,18,3,4,6,8,5,11,10,12,9,7,13,21,22,24,28,27,29,23,26,30,25/E:(1,2)(5,6)(27,28)/F:m/E:m/rA:60cCCCCCCCCCCCCCCCCCCCCNN+OOOO-OOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d3s4;s2d4;;;s7;s9;s10;s11;s12;s3;s4;;;s8;s16;s17;s5s8;s18s19s20;d7;d8;s9s13;s7;s10;s11;s12;s6s13;s1;s2;s9;s10;s11;s12;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;s20;s20;s21;s27;s28;s29;s22;/rC:3.8369,2.0128,0;2.8463,1.8421,0;4.1799,2.9521,0;2.5517,3.5519,0;3.5424,3.7226,0;2.1987,2.6108,0;-1.2132,2.441,0;4.8752,4.8287,0;-.8675,1.5027,0;-.8675,.4975,0;;.8675,.4975,0;.8675,1.5027,0;5.9045,3.2492,0;1.9143,4.3224,0;7.445,6.0103,0;3.6936,7.3986,0;5.2222,5.7666,0;6.5071,6.3573,0;4.6315,7.0515,0;3.8894,4.6604,0;5.5693,6.7044,0;-.5734,3.2096,0;5.5138,4.0593,0;0,2.0104,0;-2.1987,2.6108,0;-1.4629,-1.1481,0;1.1236,-1.3417,0;1.8525,.6702,0;1.2132,2.441,0;4.1574,1.6289,0;2.6748,1.3724,0;-1.3597,1.4149,0;-1.36,.5838,0;-.321,-.3833,0;1.0376,.0273,0;1.3597,1.4149,0;5.8196,3.742,0;5.9894,2.7565,0;6.3972,3.3341,0;1.529,4.0036,0;1.5955,4.7076,0;2.2995,4.6411,0;7.2714,5.5414,0;7.6185,6.4792,0;7.9139,5.8367,0;3.8672,7.8675,0;3.5201,6.9297,0;3.2247,7.5721,0;5.6912,5.593,0;4.7533,5.9401,0;6.6807,6.8263,0;6.3336,5.8884,0;4.4579,6.5826,0;4.805,7.5204,0;3.5701,5.0452,0;-1.9551,-1.2359,0;.9521,-1.8113,0;2.1735,.2869,0;5.7428,7.1733,0;
Duplicates	ChEBI185778_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185750-0000185999/ChEBI185778_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185750-0000185999/ChEBI185778_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185750-0000185999/ChEBI185778_p7.sdf