CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI9672_p7 (4443)

Formula C₁₈H₂₆NO₅

MW 336.41

InChIKey GOENJWUGVSLZDQ-JZDNYEHHNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 50

Number_Heavy_Atoms 24

Number_Rings 2

Number_Bonds 51

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 6

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 0.96

logP 1.5126

PSA 77.27

MR 94.4955

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -41.52531

PM7_Total_Energy_ev -4217.77582

PM7_Electronic_Energy_ev -35067.11893

PM7_Dipole_Debye 10.22851

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.33

PM7_LUMO_Energy_ev -3.42

PM7_COSMO_Area_square_ang 348.68

PM7_COSMO_Volue_cubic_ang 426.57

PM7_Electron_Affinity_ev 3.42

PM7_Ionization_Energy_ev 12.33

PM7_Energy_Gap_ev 8.91

PM7_Global_Hardness_ev 4.455

PM7_Global_Softness_ev 0.2244668911335578

PM7_Chemical_Potential_ev -7.875

PM7_Electronigativity_ev 7.875

PM7_Back_Donation_Energy_ev -1.11375

PM7_Electrophilicity_ev 6.9602272727272725

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 (~{Z})-2-(hydroxymethyl)but-2-enoate

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

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

InChI 1/C18H25NO5/c1-4-12(3)17(21)24-15-7-9-19-8-6-14(16(15)19)11-23-18(22)13(5-2)10-20/h4-6,15-16,20H,7-11H2,1-3H3/p+1/fC18H26NO5/h19H/q+1

InChI_3D 1S/C18H25NO5/c1-4-12(3)17(21)24-15-7-9-19-8-6-14(16(15)19)11-23-18(22)13(5-2)10-20/h4-6,15-16,20H,7-11H2,1-3H3/p+1/b12-4-,13-5-/t15-,16-/m1/s1

AuxInfo 1/1/N:14,15,16,3,4,1,10,9,11,18,17,5,6,2,13,12,7,8,19,22,20,21,24,23/F:m/rA:50cCCCCCCCCCCCCCCCCCCN+OOOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;w3;w4;s5;s6;s1;;s10;s2;s10s12;s3;s4;s5;s2;s6;s9s11s12;d7;d8;s18;s7s13;s8s17;s1;s3;s4;s9;s9;s10;s10;s11;s11;s12;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s18;s18;s22;s19;/rC:;.5841,.8125,0;2.8336,4.2681,0;-.6709,4.6105,0;2.2495,3.4565,0;-1.3363,3.8641,0;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;2.4872,.8214,0;2.4227,5.1798,0;-.9846,5.56,0;1.2545,3.5565,0;.2704,1.762,0;-2.3155,4.0671,0;1.5417,-.4924,0;3.6554,2.4448,0;-1.688,2.1681,0;-3.2946,4.2702,0;2.0763,1.7331,0;-.0434,2.7115,0;-.5,-.0026,0;3.3311,4.2181,0;-.1813,4.509,0;.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;2.9191,1.0734,0;1.9669,4.9744,0;2.2173,5.6357,0;2.8786,5.3853,0;-1.4594,5.4032,0;-.5099,5.7169,0;-1.1415,6.0348,0;1.2045,3.059,0;.757,3.6065,0;1.3045,4.0539,0;-.2044,1.6051,0;.7451,1.9189,0;-2.417,3.5775,0;-2.214,4.5567,0;-3.6274,3.8969,0;1.1358,-.2005,0;

Duplicates ChEBI9672_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009500-0000009749/ChEBI9672_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009500-0000009749/ChEBI9672_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009500-0000009749/ChEBI9672_p7.sdf

Formula	C₁₈H₂₆NO₅
MW	336.41
InChIKey	GOENJWUGVSLZDQ-JZDNYEHHNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	50
Number_Heavy_Atoms	24
Number_Rings	2
Number_Bonds	51
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	6
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	0.96
logP	1.5126
PSA	77.27
MR	94.4955
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-41.52531
PM7_Total_Energy_ev	-4217.77582
PM7_Electronic_Energy_ev	-35067.11893
PM7_Dipole_Debye	10.22851
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.33
PM7_LUMO_Energy_ev	-3.42
PM7_COSMO_Area_square_ang	348.68
PM7_COSMO_Volue_cubic_ang	426.57
PM7_Electron_Affinity_ev	3.42
PM7_Ionization_Energy_ev	12.33
PM7_Energy_Gap_ev	8.91
PM7_Global_Hardness_ev	4.455
PM7_Global_Softness_ev	0.2244668911335578
PM7_Chemical_Potential_ev	-7.875
PM7_Electronigativity_ev	7.875
PM7_Back_Donation_Energy_ev	-1.11375
PM7_Electrophilicity_ev	6.9602272727272725
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 (~{Z})-2-(hydroxymethyl)but-2-enoate
SMILES	C1=C(C2C(CC[NH+]2C1)OC(=O)C(=CC)C)COC(=O)C(=CC)CO
Canonical_SMILES	C/C=C(C(=O)O[C@@H]1CC[N@H+]2[C@@H]1C(=CC2)COC(=O)/C(=CC)/CO)/C
InChI	1/C18H25NO5/c1-4-12(3)17(21)24-15-7-9-19-8-6-14(16(15)19)11-23-18(22)13(5-2)10-20/h4-6,15-16,20H,7-11H2,1-3H3/p+1/fC18H26NO5/h19H/q+1
InChI_3D	1S/C18H25NO5/c1-4-12(3)17(21)24-15-7-9-19-8-6-14(16(15)19)11-23-18(22)13(5-2)10-20/h4-6,15-16,20H,7-11H2,1-3H3/p+1/b12-4-,13-5-/t15-,16-/m1/s1
AuxInfo	1/1/N:14,15,16,3,4,1,10,9,11,18,17,5,6,2,13,12,7,8,19,22,20,21,24,23/F:m/rA:50cCCCCCCCCCCCCCCCCCCN+OOOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;w3;w4;s5;s6;s1;;s10;s2;s10s12;s3;s4;s5;s2;s6;s9s11s12;d7;d8;s18;s7s13;s8s17;s1;s3;s4;s9;s9;s10;s10;s11;s11;s12;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s18;s18;s22;s19;/rC:;.5841,.8125,0;2.8336,4.2681,0;-.6709,4.6105,0;2.2495,3.4565,0;-1.3363,3.8641,0;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;2.4872,.8214,0;2.4227,5.1798,0;-.9846,5.56,0;1.2545,3.5565,0;.2704,1.762,0;-2.3155,4.0671,0;1.5417,-.4924,0;3.6554,2.4448,0;-1.688,2.1681,0;-3.2946,4.2702,0;2.0763,1.7331,0;-.0434,2.7115,0;-.5,-.0026,0;3.3311,4.2181,0;-.1813,4.509,0;.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;2.9191,1.0734,0;1.9669,4.9744,0;2.2173,5.6357,0;2.8786,5.3853,0;-1.4594,5.4032,0;-.5099,5.7169,0;-1.1415,6.0348,0;1.2045,3.059,0;.757,3.6065,0;1.3045,4.0539,0;-.2044,1.6051,0;.7451,1.9189,0;-2.417,3.5775,0;-2.214,4.5567,0;-3.6274,3.8969,0;1.1358,-.2005,0;
Duplicates	ChEBI9672_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009500-0000009749/ChEBI9672_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009500-0000009749/ChEBI9672_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009500-0000009749/ChEBI9672_p7.sdf