CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI5897_p7 (2564)

Formula C₁₅H₂₆NO₅

MW 300.37

InChIKey SFVVQRJOGUKCEG-XXRNUJIHNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 47

Number_Heavy_Atoms 21

Number_Rings 2

Number_Bonds 48

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 4

ONatoms 6

HB_Donor 4

HB_Acceptor 4

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP -0.08

logP -0.1752

PSA 91.43

MR 82.0991

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -68.76949

PM7_Total_Energy_ev -3849.74959

PM7_Electronic_Energy_ev -30460.62708

PM7_Dipole_Debye 15.00215

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.901

PM7_LUMO_Energy_ev -3.648

PM7_COSMO_Area_square_ang 310.18

PM7_COSMO_Volue_cubic_ang 381.22

PM7_Electron_Affinity_ev 3.648

PM7_Ionization_Energy_ev 12.901

PM7_Energy_Gap_ev 9.253

PM7_Global_Hardness_ev 4.6265

PM7_Global_Softness_ev 0.21614611477358694

PM7_Chemical_Potential_ev -8.2745

PM7_Electronigativity_ev 8.2745

PM7_Back_Donation_Energy_ev -1.156625

PM7_Electrophilicity_ev 7.399475872689939

OPENEYE_Name [(4~{R},7~{R},8~{R})-7-hydroxy-3,4,5,6,7,8-hexahydropyrrolizin-4-ium-1-yl]methyl (2~{R})-2-hydroxy-2-[(1~{S})-1-hydroxyethyl]-3-methyl-butanoate

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

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

InChI 1/C15H25NO5/c1-9(2)15(20,10(3)17)14(19)21-8-11-4-6-16-7-5-12(18)13(11)16/h4,9-10,12-13,17-18,20H,5-8H2,1-3H3/p+1/fC15H26NO5/h16H/q+1

InChI_3D 1S/C15H25NO5/c1-9(2)15(20,10(3)17)14(19)21-8-11-4-6-16-7-5-12(18)13(11)16/h4,9-10,12-13,17-18,20H,5-8H2,1-3H3/p+1/t10-,12+,13+,15+/m0/s1

AuxInfo 1/1/N:9,10,11,1,5,4,6,12,13,14,2,8,7,3,15,16,19,18,17,20,21/E:(1,2)/F:m/E:m/rA:47cCCCCCCCCCCCCCCCN+OOOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;;s5;s2;s5s7;;;;s2;s9s10;s11;s3s13s14;s4s6s7;d3;s8;s14;s15;s3s12;s1;s4;s4;s5;s5;s6;s6;s7;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s13;s14;s18;s19;s20;s16;/rC:;.5841,.8125,0;-1.0226,2.9146,0;.5923,-.8064,0;3.079,.0148,0;2.4945,-.7973,0;1.5372,.508,0;2.4872,.8214,0;-2.5996,4.4998,0;-3.2353,3.2366,0;.5627,4.4916,0;.2704,1.762,0;-2.2858,3.5503,0;-.3868,4.1778,0;-1.3363,3.8641,0;1.5417,-.4924,0;-1.688,2.1681,0;1.7681,2.4168,0;-.7005,5.1273,0;-1.65,4.8136,0;-.0434,2.7115,0;-.5,-.0026,0;.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;-2.1248,4.6567,0;-3.0743,4.343,0;-2.7564,4.9746,0;-3.0784,2.7618,0;-3.3922,3.7113,0;-3.7101,3.0797,0;.7196,4.0168,0;.4058,4.9663,0;1.0375,4.6484,0;-.2044,1.6051,0;.7451,1.9189,0;-2.1289,3.0756,0;-.2299,3.7031,0;2.0602,2.8227,0;-.3678,5.5005,0;-1.3173,5.1868,0;1.1358,-.2005,0;

Duplicates ChEBI5897_p7;ChEBI5941_p7;ChEBI6598_p7;ChEBI8867_p7;ChEBI182293_s0_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005750-0000005999/ChEBI5897_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005750-0000005999/ChEBI5897_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005750-0000005999/ChEBI5897_p7.sdf

Formula	C₁₅H₂₆NO₅
MW	300.37
InChIKey	SFVVQRJOGUKCEG-XXRNUJIHNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	47
Number_Heavy_Atoms	21
Number_Rings	2
Number_Bonds	48
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	4
ONatoms	6
HB_Donor	4
HB_Acceptor	4
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	-0.08
logP	-0.1752
PSA	91.43
MR	82.0991
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-68.76949
PM7_Total_Energy_ev	-3849.74959
PM7_Electronic_Energy_ev	-30460.62708
PM7_Dipole_Debye	15.00215
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.901
PM7_LUMO_Energy_ev	-3.648
PM7_COSMO_Area_square_ang	310.18
PM7_COSMO_Volue_cubic_ang	381.22
PM7_Electron_Affinity_ev	3.648
PM7_Ionization_Energy_ev	12.901
PM7_Energy_Gap_ev	9.253
PM7_Global_Hardness_ev	4.6265
PM7_Global_Softness_ev	0.21614611477358694
PM7_Chemical_Potential_ev	-8.2745
PM7_Electronigativity_ev	8.2745
PM7_Back_Donation_Energy_ev	-1.156625
PM7_Electrophilicity_ev	7.399475872689939
OPENEYE_Name	[(4~{R},7~{R},8~{R})-7-hydroxy-3,4,5,6,7,8-hexahydropyrrolizin-4-ium-1-yl]methyl (2~{R})-2-hydroxy-2-[(1~{S})-1-hydroxyethyl]-3-methyl-butanoate
SMILES	C1=C(C2C(CC[NH+]2C1)O)COC(=O)C(C(C)C)(C(C)O)O
Canonical_SMILES	O[C@@H]1CC[N@H+]2[C@@H]1C(=CC2)COC(=O)[C@]([C@@H](O)C)(C(C)C)O
InChI	1/C15H25NO5/c1-9(2)15(20,10(3)17)14(19)21-8-11-4-6-16-7-5-12(18)13(11)16/h4,9-10,12-13,17-18,20H,5-8H2,1-3H3/p+1/fC15H26NO5/h16H/q+1
InChI_3D	1S/C15H25NO5/c1-9(2)15(20,10(3)17)14(19)21-8-11-4-6-16-7-5-12(18)13(11)16/h4,9-10,12-13,17-18,20H,5-8H2,1-3H3/p+1/t10-,12+,13+,15+/m0/s1
AuxInfo	1/1/N:9,10,11,1,5,4,6,12,13,14,2,8,7,3,15,16,19,18,17,20,21/E:(1,2)/F:m/E:m/rA:47cCCCCCCCCCCCCCCCN+OOOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;;s5;s2;s5s7;;;;s2;s9s10;s11;s3s13s14;s4s6s7;d3;s8;s14;s15;s3s12;s1;s4;s4;s5;s5;s6;s6;s7;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s13;s14;s18;s19;s20;s16;/rC:;.5841,.8125,0;-1.0226,2.9146,0;.5923,-.8064,0;3.079,.0148,0;2.4945,-.7973,0;1.5372,.508,0;2.4872,.8214,0;-2.5996,4.4998,0;-3.2353,3.2366,0;.5627,4.4916,0;.2704,1.762,0;-2.2858,3.5503,0;-.3868,4.1778,0;-1.3363,3.8641,0;1.5417,-.4924,0;-1.688,2.1681,0;1.7681,2.4168,0;-.7005,5.1273,0;-1.65,4.8136,0;-.0434,2.7115,0;-.5,-.0026,0;.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;-2.1248,4.6567,0;-3.0743,4.343,0;-2.7564,4.9746,0;-3.0784,2.7618,0;-3.3922,3.7113,0;-3.7101,3.0797,0;.7196,4.0168,0;.4058,4.9663,0;1.0375,4.6484,0;-.2044,1.6051,0;.7451,1.9189,0;-2.1289,3.0756,0;-.2299,3.7031,0;2.0602,2.8227,0;-.3678,5.5005,0;-1.3173,5.1868,0;1.1358,-.2005,0;
Duplicates	ChEBI5897_p7;ChEBI5941_p7;ChEBI6598_p7;ChEBI8867_p7;ChEBI182293_s0_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005750-0000005999/ChEBI5897_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005750-0000005999/ChEBI5897_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005750-0000005999/ChEBI5897_p7.sdf