CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI5643_p7 (2416)

Formula C₁₆H₂₈NO₅

MW 314.4

InChIKey LMFKRLGHEKVMNT-YKWIFNGGNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 50

Number_Heavy_Atoms 22

Number_Rings 2

Number_Bonds 51

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 4

ONatoms 6

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 0.32

logP 0.4789

PSA 80.43

MR 86.8293

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -60.85371

PM7_Total_Energy_ev -3999.13079

PM7_Electronic_Energy_ev -32531.63321

PM7_Dipole_Debye 19.9238

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.232

PM7_LUMO_Energy_ev -4.017

PM7_COSMO_Area_square_ang 326.81

PM7_COSMO_Volue_cubic_ang 400.1

PM7_Electron_Affinity_ev 4.017

PM7_Ionization_Energy_ev 12.232

PM7_Energy_Gap_ev 8.215

PM7_Global_Hardness_ev 4.1075

PM7_Global_Softness_ev 0.24345709068776628

PM7_Chemical_Potential_ev -8.1245

PM7_Electronigativity_ev 8.1245

PM7_Back_Donation_Energy_ev -1.026875

PM7_Electrophilicity_ev 8.034996987218502

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

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

Canonical_SMILES CO[C@@H]([C@](C(=O)OCC1=CC[N@@H+]2[C@H]1[C@@H](O)CC2)(C(C)C)O)C

InChI 1/C16H27NO5/c1-10(2)16(20,11(3)21-4)15(19)22-9-12-5-7-17-8-6-13(18)14(12)17/h5,10-11,13-14,18,20H,6-9H2,1-4H3/p+1/fC16H28NO5/h17H/q+1

InChI_3D 1S/C16H27NO5/c1-10(2)16(20,11(3)21-4)15(19)22-9-12-5-7-17-8-6-13(18)14(12)17/h5,10-11,13-14,18,20H,6-9H2,1-4H3/p+1/t11-,13+,14-,16+/m1/s1

AuxInfo 1/1/N:9,10,11,12,1,5,4,6,13,14,15,2,8,7,3,16,17,19,18,20,22,21/E:(1,2)/F:m/E:m/rA:50cCCCCCCCCCCCCCCCCN+OOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;;s5;s2;s5s7;;;;;s2;s9s10;s11;s3s14s15;s4s6s7;d3;s8;s16;s3s13;s12s15;s1;s4;s4;s5;s5;s6;s6;s7;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s14;s15;s19;s20;s17;/rC:;.5841,.8125,0;.622,3.458,0;.5923,-.8064,0;3.079,.0148,0;2.4945,-.7973,0;1.5372,.508,0;2.4872,.8214,0;-.955,5.0432,0;-1.5907,3.78,0;2.2073,5.035,0;.6303,6.6202,0;.2704,1.762,0;-.6412,4.0937,0;1.2578,4.7212,0;.3083,4.4075,0;1.5417,-.4924,0;1.6012,3.2549,0;2.0763,1.7331,0;-.0055,5.357,0;-.0434,2.7115,0;.9441,5.6707,0;-.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;-.4802,5.2001,0;-1.4297,4.8864,0;-1.1118,5.518,0;-1.7476,4.2548,0;-2.0655,3.6231,0;-1.4339,3.3052,0;2.3642,4.5602,0;2.0504,5.5097,0;2.6821,5.1918,0;1.1051,6.7771,0;.1556,6.4634,0;.4734,7.095,0;.7451,1.9189,0;-.2044,1.6051,0;-.4843,3.619,0;1.4147,4.2465,0;2.3684,2.1389,0;.3273,5.7302,0;1.1358,-.2005,0;

Duplicates ChEBI5643_p7;ChEBI91511_s0_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005500-0000005749/ChEBI5643_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005500-0000005749/ChEBI5643_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005500-0000005749/ChEBI5643_p7.sdf

Formula	C₁₆H₂₈NO₅
MW	314.4
InChIKey	LMFKRLGHEKVMNT-YKWIFNGGNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	50
Number_Heavy_Atoms	22
Number_Rings	2
Number_Bonds	51
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	4
ONatoms	6
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	0.32
logP	0.4789
PSA	80.43
MR	86.8293
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-60.85371
PM7_Total_Energy_ev	-3999.13079
PM7_Electronic_Energy_ev	-32531.63321
PM7_Dipole_Debye	19.9238
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.232
PM7_LUMO_Energy_ev	-4.017
PM7_COSMO_Area_square_ang	326.81
PM7_COSMO_Volue_cubic_ang	400.1
PM7_Electron_Affinity_ev	4.017
PM7_Ionization_Energy_ev	12.232
PM7_Energy_Gap_ev	8.215
PM7_Global_Hardness_ev	4.1075
PM7_Global_Softness_ev	0.24345709068776628
PM7_Chemical_Potential_ev	-8.1245
PM7_Electronigativity_ev	8.1245
PM7_Back_Donation_Energy_ev	-1.026875
PM7_Electrophilicity_ev	8.034996987218502
OPENEYE_Name	[(4~{R},7~{S},8~{R})-7-hydroxy-3,4,5,6,7,8-hexahydropyrrolizin-4-ium-1-yl]methyl (2~{S},3~{R})-2-hydroxy-2-isopropyl-3-methoxy-butanoate
SMILES	C1=C(C2C(CC[NH+]2C1)O)COC(=O)C(C(C)C)(C(C)OC)O
Canonical_SMILES	CO[C@@H]([C@](C(=O)OCC1=CC[N@@H+]2[C@H]1[C@@H](O)CC2)(C(C)C)O)C
InChI	1/C16H27NO5/c1-10(2)16(20,11(3)21-4)15(19)22-9-12-5-7-17-8-6-13(18)14(12)17/h5,10-11,13-14,18,20H,6-9H2,1-4H3/p+1/fC16H28NO5/h17H/q+1
InChI_3D	1S/C16H27NO5/c1-10(2)16(20,11(3)21-4)15(19)22-9-12-5-7-17-8-6-13(18)14(12)17/h5,10-11,13-14,18,20H,6-9H2,1-4H3/p+1/t11-,13+,14-,16+/m1/s1
AuxInfo	1/1/N:9,10,11,12,1,5,4,6,13,14,15,2,8,7,3,16,17,19,18,20,22,21/E:(1,2)/F:m/E:m/rA:50cCCCCCCCCCCCCCCCCN+OOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;;s5;s2;s5s7;;;;;s2;s9s10;s11;s3s14s15;s4s6s7;d3;s8;s16;s3s13;s12s15;s1;s4;s4;s5;s5;s6;s6;s7;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s14;s15;s19;s20;s17;/rC:;.5841,.8125,0;.622,3.458,0;.5923,-.8064,0;3.079,.0148,0;2.4945,-.7973,0;1.5372,.508,0;2.4872,.8214,0;-.955,5.0432,0;-1.5907,3.78,0;2.2073,5.035,0;.6303,6.6202,0;.2704,1.762,0;-.6412,4.0937,0;1.2578,4.7212,0;.3083,4.4075,0;1.5417,-.4924,0;1.6012,3.2549,0;2.0763,1.7331,0;-.0055,5.357,0;-.0434,2.7115,0;.9441,5.6707,0;-.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;-.4802,5.2001,0;-1.4297,4.8864,0;-1.1118,5.518,0;-1.7476,4.2548,0;-2.0655,3.6231,0;-1.4339,3.3052,0;2.3642,4.5602,0;2.0504,5.5097,0;2.6821,5.1918,0;1.1051,6.7771,0;.1556,6.4634,0;.4734,7.095,0;.7451,1.9189,0;-.2044,1.6051,0;-.4843,3.619,0;1.4147,4.2465,0;2.3684,2.1389,0;.3273,5.7302,0;1.1358,-.2005,0;
Duplicates	ChEBI5643_p7;ChEBI91511_s0_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005500-0000005749/ChEBI5643_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005500-0000005749/ChEBI5643_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005500-0000005749/ChEBI5643_p7.sdf