CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI6024_p7 (2636)

Formula C₁₅H₂₆NO₅

MW 300.37

InChIKey OMMHYUSJYAJBDU-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 -68.66667

PM7_Total_Energy_ev -3849.69041

PM7_Electronic_Energy_ev -30999.28803

PM7_Dipole_Debye 12.84709

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.954

PM7_LUMO_Energy_ev -3.856

PM7_COSMO_Area_square_ang 299.01

PM7_COSMO_Volue_cubic_ang 379.48

PM7_Electron_Affinity_ev 3.856

PM7_Ionization_Energy_ev 12.954

PM7_Energy_Gap_ev 9.098

PM7_Global_Hardness_ev 4.549

PM7_Global_Softness_ev 0.21982853374367992

PM7_Chemical_Potential_ev -8.405

PM7_Electronigativity_ev 8.405

PM7_Back_Donation_Energy_ev -1.13725

PM7_Electrophilicity_ev 7.7647862167509345

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

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

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

InChI 1/C15H25NO5/c1-9(2)15(20,10(3)18)14(19)21-12-5-7-16-6-4-11(8-17)13(12)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)18)14(19)21-12-5-7-16-6-4-11(8-17)13(12)16/h4,9-10,12-13,17-18,20H,5-8H2,1-3H3/p+1/t10-,12-,13-,15-/m1/s1

AuxInfo 1/1/N:9,10,11,1,5,4,6,12,13,14,2,8,7,3,15,16,18,19,17,20,21/E:(1,2)/F:m/E:m/rA:47cCCCCCCCCCCCCCCCN+OOOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;;s5;s2;s5s7;;;;s2;s9s10;s11;s3s13s14;s4s6s7;d3;s12;s14;s15;s3s8;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;2.3522,3.2285,0;.5923,-.8064,0;3.079,.0148,0;2.4945,-.7973,0;1.5372,.508,0;2.4872,.8214,0;2.4421,5.4628,0;3.7647,4.962,0;1.4406,2.8176,0;.2704,1.762,0;2.853,4.5511,0;1.0297,3.7293,0;1.9413,4.1402,0;1.5417,-.4924,0;3.3472,3.1285,0;-.0434,2.7115,0;.6188,4.641,0;1.5305,5.0519,0;1.7681,2.4168,0;-.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;1.9863,5.2573,0;2.898,5.6682,0;2.2367,5.9186,0;3.5593,5.4178,0;3.9702,4.5062,0;4.2206,5.1674,0;1.8964,3.0231,0;.9847,2.6122,0;1.646,2.3618,0;-.2044,1.6051,0;.7451,1.9189,0;3.0585,4.0953,0;.5738,3.5239,0;-.533,2.813,0;.1213,4.691,0;1.033,5.1019,0;1.1358,-.2005,0;

Duplicates ChEBI6024_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/ChEBI6024_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/ChEBI6024_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/ChEBI6024_p7.sdf

Formula	C₁₅H₂₆NO₅
MW	300.37
InChIKey	OMMHYUSJYAJBDU-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	-68.66667
PM7_Total_Energy_ev	-3849.69041
PM7_Electronic_Energy_ev	-30999.28803
PM7_Dipole_Debye	12.84709
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.954
PM7_LUMO_Energy_ev	-3.856
PM7_COSMO_Area_square_ang	299.01
PM7_COSMO_Volue_cubic_ang	379.48
PM7_Electron_Affinity_ev	3.856
PM7_Ionization_Energy_ev	12.954
PM7_Energy_Gap_ev	9.098
PM7_Global_Hardness_ev	4.549
PM7_Global_Softness_ev	0.21982853374367992
PM7_Chemical_Potential_ev	-8.405
PM7_Electronigativity_ev	8.405
PM7_Back_Donation_Energy_ev	-1.13725
PM7_Electrophilicity_ev	7.7647862167509345
OPENEYE_Name	[(1~{R},4~{R},8~{R})-7-(hydroxymethyl)-1,2,3,4,5,8-hexahydropyrrolizin-4-ium-1-yl] (2~{R})-2-hydroxy-2-[(1~{R})-1-hydroxyethyl]-3-methyl-butanoate
SMILES	C1=C(C2C(CC[NH+]2C1)OC(=O)C(C(C)C)(C(C)O)O)CO
Canonical_SMILES	OCC1=CC[N@@H+]2[C@H]1[C@@H](CC2)OC(=O)[C@]([C@H](O)C)(C(C)C)O
InChI	1/C15H25NO5/c1-9(2)15(20,10(3)18)14(19)21-12-5-7-16-6-4-11(8-17)13(12)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)18)14(19)21-12-5-7-16-6-4-11(8-17)13(12)16/h4,9-10,12-13,17-18,20H,5-8H2,1-3H3/p+1/t10-,12-,13-,15-/m1/s1
AuxInfo	1/1/N:9,10,11,1,5,4,6,12,13,14,2,8,7,3,15,16,18,19,17,20,21/E:(1,2)/F:m/E:m/rA:47cCCCCCCCCCCCCCCCN+OOOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;;s5;s2;s5s7;;;;s2;s9s10;s11;s3s13s14;s4s6s7;d3;s12;s14;s15;s3s8;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;2.3522,3.2285,0;.5923,-.8064,0;3.079,.0148,0;2.4945,-.7973,0;1.5372,.508,0;2.4872,.8214,0;2.4421,5.4628,0;3.7647,4.962,0;1.4406,2.8176,0;.2704,1.762,0;2.853,4.5511,0;1.0297,3.7293,0;1.9413,4.1402,0;1.5417,-.4924,0;3.3472,3.1285,0;-.0434,2.7115,0;.6188,4.641,0;1.5305,5.0519,0;1.7681,2.4168,0;-.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;1.9863,5.2573,0;2.898,5.6682,0;2.2367,5.9186,0;3.5593,5.4178,0;3.9702,4.5062,0;4.2206,5.1674,0;1.8964,3.0231,0;.9847,2.6122,0;1.646,2.3618,0;-.2044,1.6051,0;.7451,1.9189,0;3.0585,4.0953,0;.5738,3.5239,0;-.533,2.813,0;.1213,4.691,0;1.033,5.1019,0;1.1358,-.2005,0;
Duplicates	ChEBI6024_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/ChEBI6024_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/ChEBI6024_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/ChEBI6024_p7.sdf