CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI6388_p7 (2792)

Formula C₂₀H₂₈NO₇

MW 394.44

InChIKey LZKFLVDOCDILCY-YQESOOPWNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 56

Number_Heavy_Atoms 28

Number_Rings 3

Number_Bonds 58

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 5

ONatoms 8

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 0.45

logP 0.8865

PSA 103.57

MR 103.792

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -130.22199

PM7_Total_Energy_ev -5081.37177

PM7_Electronic_Energy_ev -45443.63335

PM7_Dipole_Debye 12.24679

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.589

PM7_LUMO_Energy_ev -3.632

PM7_COSMO_Area_square_ang 376.27

PM7_COSMO_Volue_cubic_ang 480.14

PM7_Electron_Affinity_ev 3.632

PM7_Ionization_Energy_ev 12.589

PM7_Energy_Gap_ev 8.957

PM7_Global_Hardness_ev 4.4785

PM7_Global_Softness_ev 0.22328904767221167

PM7_Chemical_Potential_ev -8.1105

PM7_Electronigativity_ev 8.1105

PM7_Back_Donation_Energy_ev -1.119625

PM7_Electrophilicity_ev 7.344000251200178

OPENEYE_Name [(4~{R},7~{R},8~{R})-7-[(~{Z})-2-methylbut-2-enoyl]oxy-3,4,5,6,7,8-hexahydropyrrolizin-4-ium-1-yl]methyl (2~{R},3~{S},4~{S})-3-hydroxy-2,4-dimethyl-5-oxo-tetrahydrofuran-3-carboxylate

SMILES C1=C(C2C(CC[NH+]2C1)OC(=O)C(=CC)C)COC(=O)C3(C(C(=O)OC3C)C)O

Canonical_SMILES C/C=C(C(=O)O[C@@H]1CC[N@H+]2[C@@H]1C(=CC2)COC(=O)[C@@]1(O)[C@@H](C)OC(=O)[C@H]1C)/C

InChI 1/C20H27NO7/c1-5-11(2)17(22)28-15-7-9-21-8-6-14(16(15)21)10-26-19(24)20(25)12(3)18(23)27-13(20)4/h5-6,12-13,15-16,25H,7-10H2,1-4H3/p+1/fC20H28NO7/h21H/q+1

InChI_3D 1S/C20H27NO7/c1-5-11(2)17(22)28-15-7-9-21-8-6-14(16(15)21)10-26-19(24)20(25)12(3)18(23)27-13(20)4/h5-6,12-13,15-16,25H,7-10H2,1-4H3/p+1/b11-5-/t12-,13-,15-,16-,20+/m1/s1

AuxInfo 1/1/N:16,17,18,19,4,1,9,8,10,20,5,12,14,2,13,11,6,3,7,15,21,23,22,24,26,28,25,27/F:m/rA:56cCCCCCCCCCCCCCCCCCCCCN+OOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;w4;s5;;s1;;s9;s2;s3;s9s11;;s7s12s14;s4;s5;s12;s14;s2;s8s10s11;d3;d6;d7;s3s14;s15;s6s13;s7s20;s1;s4;s8;s8;s9;s9;s10;s10;s11;s12;s13;s14;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s26;s21;/rC:;.5841,.8125,0;-2.659,5.7739,0;2.8336,4.2681,0;2.2495,3.4565,0;2.6604,2.5448,0;-1.0226,2.9146,0;.5923,-.8064,0;3.079,.0148,0;2.4945,-.7973,0;1.5372,.508,0;-1.6797,5.5719,0;2.4872,.8214,0;-2.4842,4.1635,0;-1.5716,4.5762,0;2.4227,5.1798,0;1.2545,3.5565,0;-1.5056,7.3132,0;-3.8954,3.1287,0;.2704,1.762,0;1.5417,-.4924,0;-3.0684,6.6862,0;3.6554,2.4448,0;-1.688,2.1681,0;-3.1592,4.9076,0;-.5943,4.7882,0;2.0763,1.7331,0;-.0434,2.7115,0;-.5,-.0026,0;3.3311,4.2181,0;.7981,-1.2621,0;.1606,-1.0587,0;3.449,.3511,0;3.4521,-.3181,0;2.9286,-1.0454,0;2.2932,-1.255,0;1.5348,1.008,0;-1.1797,5.574,0;2.9191,1.0734,0;-2.232,3.7318,0;1.9669,4.9744,0;2.2173,5.6357,0;2.8786,5.3853,0;1.2045,3.059,0;.757,3.6065,0;1.3045,4.0539,0;-1.0081,7.2635,0;-2.0032,7.3629,0;-1.4559,7.8107,0;-4.1911,3.5319,0;-4.2986,2.833,0;-3.5997,2.7254,0;.7451,1.9189,0;-.2044,1.6051,0;-.2582,4.418,0;1.1358,-.2005,0;

Duplicates ChEBI6388_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/ChEBI6388_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/ChEBI6388_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/ChEBI6388_p7.sdf

Formula	C₂₀H₂₈NO₇
MW	394.44
InChIKey	LZKFLVDOCDILCY-YQESOOPWNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	56
Number_Heavy_Atoms	28
Number_Rings	3
Number_Bonds	58
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	5
ONatoms	8
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	0.45
logP	0.8865
PSA	103.57
MR	103.792
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-130.22199
PM7_Total_Energy_ev	-5081.37177
PM7_Electronic_Energy_ev	-45443.63335
PM7_Dipole_Debye	12.24679
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.589
PM7_LUMO_Energy_ev	-3.632
PM7_COSMO_Area_square_ang	376.27
PM7_COSMO_Volue_cubic_ang	480.14
PM7_Electron_Affinity_ev	3.632
PM7_Ionization_Energy_ev	12.589
PM7_Energy_Gap_ev	8.957
PM7_Global_Hardness_ev	4.4785
PM7_Global_Softness_ev	0.22328904767221167
PM7_Chemical_Potential_ev	-8.1105
PM7_Electronigativity_ev	8.1105
PM7_Back_Donation_Energy_ev	-1.119625
PM7_Electrophilicity_ev	7.344000251200178
OPENEYE_Name	[(4~{R},7~{R},8~{R})-7-[(~{Z})-2-methylbut-2-enoyl]oxy-3,4,5,6,7,8-hexahydropyrrolizin-4-ium-1-yl]methyl (2~{R},3~{S},4~{S})-3-hydroxy-2,4-dimethyl-5-oxo-tetrahydrofuran-3-carboxylate
SMILES	C1=C(C2C(CC[NH+]2C1)OC(=O)C(=CC)C)COC(=O)C3(C(C(=O)OC3C)C)O
Canonical_SMILES	C/C=C(C(=O)O[C@@H]1CC[N@H+]2[C@@H]1C(=CC2)COC(=O)[C@@]1(O)[C@@H](C)OC(=O)[C@H]1C)/C
InChI	1/C20H27NO7/c1-5-11(2)17(22)28-15-7-9-21-8-6-14(16(15)21)10-26-19(24)20(25)12(3)18(23)27-13(20)4/h5-6,12-13,15-16,25H,7-10H2,1-4H3/p+1/fC20H28NO7/h21H/q+1
InChI_3D	1S/C20H27NO7/c1-5-11(2)17(22)28-15-7-9-21-8-6-14(16(15)21)10-26-19(24)20(25)12(3)18(23)27-13(20)4/h5-6,12-13,15-16,25H,7-10H2,1-4H3/p+1/b11-5-/t12-,13-,15-,16-,20+/m1/s1
AuxInfo	1/1/N:16,17,18,19,4,1,9,8,10,20,5,12,14,2,13,11,6,3,7,15,21,23,22,24,26,28,25,27/F:m/rA:56cCCCCCCCCCCCCCCCCCCCCN+OOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;w4;s5;;s1;;s9;s2;s3;s9s11;;s7s12s14;s4;s5;s12;s14;s2;s8s10s11;d3;d6;d7;s3s14;s15;s6s13;s7s20;s1;s4;s8;s8;s9;s9;s10;s10;s11;s12;s13;s14;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s26;s21;/rC:;.5841,.8125,0;-2.659,5.7739,0;2.8336,4.2681,0;2.2495,3.4565,0;2.6604,2.5448,0;-1.0226,2.9146,0;.5923,-.8064,0;3.079,.0148,0;2.4945,-.7973,0;1.5372,.508,0;-1.6797,5.5719,0;2.4872,.8214,0;-2.4842,4.1635,0;-1.5716,4.5762,0;2.4227,5.1798,0;1.2545,3.5565,0;-1.5056,7.3132,0;-3.8954,3.1287,0;.2704,1.762,0;1.5417,-.4924,0;-3.0684,6.6862,0;3.6554,2.4448,0;-1.688,2.1681,0;-3.1592,4.9076,0;-.5943,4.7882,0;2.0763,1.7331,0;-.0434,2.7115,0;-.5,-.0026,0;3.3311,4.2181,0;.7981,-1.2621,0;.1606,-1.0587,0;3.449,.3511,0;3.4521,-.3181,0;2.9286,-1.0454,0;2.2932,-1.255,0;1.5348,1.008,0;-1.1797,5.574,0;2.9191,1.0734,0;-2.232,3.7318,0;1.9669,4.9744,0;2.2173,5.6357,0;2.8786,5.3853,0;1.2045,3.059,0;.757,3.6065,0;1.3045,4.0539,0;-1.0081,7.2635,0;-2.0032,7.3629,0;-1.4559,7.8107,0;-4.1911,3.5319,0;-4.2986,2.833,0;-3.5997,2.7254,0;.7451,1.9189,0;-.2044,1.6051,0;-.2582,4.418,0;1.1358,-.2005,0;
Duplicates	ChEBI6388_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/ChEBI6388_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/ChEBI6388_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/ChEBI6388_p7.sdf