CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI4943_p7 (2069)

Formula C₁₆H₂₈NO₆

MW 330.4

InChIKey ZNEMYFCJOCCUJN-NSBHBVKYNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 51

Number_Heavy_Atoms 23

Number_Rings 2

Number_Bonds 52

Rotat_Bonds 10

Unbranched_Chain 2

Chiral_Centers 4

ONatoms 7

HB_Donor 4

HB_Acceptor 4

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP -0.34

logP -0.4062

PSA 100.66

MR 88.0291

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -103.67405

PM7_Total_Energy_ev -4294.46741

PM7_Electronic_Energy_ev -35607.96553

PM7_Dipole_Debye 17.83497

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.17

PM7_LUMO_Energy_ev -3.837

PM7_COSMO_Area_square_ang 331.86

PM7_COSMO_Volue_cubic_ang 414.83

PM7_Electron_Affinity_ev 3.837

PM7_Ionization_Energy_ev 12.17

PM7_Energy_Gap_ev 8.333

PM7_Global_Hardness_ev 4.1665

PM7_Global_Softness_ev 0.24000960038401536

PM7_Chemical_Potential_ev -8.0035

PM7_Electronigativity_ev 8.0035

PM7_Back_Donation_Energy_ev -1.041625

PM7_Electrophilicity_ev 7.687028951158046

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

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

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

InChI 1/C16H27NO6/c1-10(22-4)16(21,15(2,3)20)14(19)23-9-11-5-7-17-8-6-12(18)13(11)17/h5,10,12-13,18,20-21H,6-9H2,1-4H3/p+1/fC16H28NO6/h17H/q+1

InChI_3D 1S/C16H27NO6/c1-10(22-4)16(21,15(2,3)20)14(19)23-9-11-5-7-17-8-6-12(18)13(11)17/h5,10,12-13,18,20-21H,6-9H2,1-4H3/p+1/t10-,12-,13+,16-/m0/s1

AuxInfo 1/1/N:9,10,11,12,1,5,4,6,13,14,2,8,7,3,16,15,17,19,18,21,20,23,22/E:(2,3)/F:m/E:m/rA:51cCCCCCCCCCCCCCCCCN+OOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;;s5;s2;s5s7;;;;;s2;s9;s3s14;s10s11s15;s4s6s7;d3;s8;s15;s16;s3s13;s12s14;s1;s4;s4;s5;s5;s6;s6;s7;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s14;s19;s20;s21;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;2.2073,5.035,0;-.955,5.0432,0;-1.5907,3.78,0;.6303,6.6202,0;.2704,1.762,0;1.2578,4.7212,0;.3083,4.4075,0;-.6412,4.0937,0;1.5417,-.4924,0;1.6012,3.2549,0;2.0763,1.7331,0;-.0055,5.357,0;-.3275,3.1442,0;-.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;2.3642,4.5602,0;2.0504,5.5097,0;2.6821,5.1918,0;-.4802,5.2001,0;-1.4297,4.8864,0;-1.1118,5.518,0;-1.7476,4.2548,0;-1.4339,3.3052,0;-2.0655,3.6231,0;1.1051,6.7771,0;.1556,6.4634,0;.4734,7.095,0;.7451,1.9189,0;-.2044,1.6051,0;1.4147,4.2465,0;2.3684,2.1389,0;.3273,5.7302,0;-.6602,2.771,0;1.1358,-.2005,0;

Duplicates ChEBI4943_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/ChEBI4943_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/ChEBI4943_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/ChEBI4943_p7.sdf

Formula	C₁₆H₂₈NO₆
MW	330.4
InChIKey	ZNEMYFCJOCCUJN-NSBHBVKYNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	51
Number_Heavy_Atoms	23
Number_Rings	2
Number_Bonds	52
Rotat_Bonds	10
Unbranched_Chain	2
Chiral_Centers	4
ONatoms	7
HB_Donor	4
HB_Acceptor	4
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	-0.34
logP	-0.4062
PSA	100.66
MR	88.0291
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-103.67405
PM7_Total_Energy_ev	-4294.46741
PM7_Electronic_Energy_ev	-35607.96553
PM7_Dipole_Debye	17.83497
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.17
PM7_LUMO_Energy_ev	-3.837
PM7_COSMO_Area_square_ang	331.86
PM7_COSMO_Volue_cubic_ang	414.83
PM7_Electron_Affinity_ev	3.837
PM7_Ionization_Energy_ev	12.17
PM7_Energy_Gap_ev	8.333
PM7_Global_Hardness_ev	4.1665
PM7_Global_Softness_ev	0.24000960038401536
PM7_Chemical_Potential_ev	-8.0035
PM7_Electronigativity_ev	8.0035
PM7_Back_Donation_Energy_ev	-1.041625
PM7_Electrophilicity_ev	7.687028951158046
OPENEYE_Name	[(4~{R},7~{S},8~{R})-7-hydroxy-3,4,5,6,7,8-hexahydropyrrolizin-4-ium-1-yl]methyl (2~{R})-2,3-dihydroxy-2-[(1~{S})-1-methoxyethyl]-3-methyl-butanoate
SMILES	C1=C(C2C(CC[NH+]2C1)O)COC(=O)C(C(C)OC)(C(C)(C)O)O
Canonical_SMILES	CO[C@H]([C@@](C(O)(C)C)(C(=O)OCC1=CC[N@@H+]2[C@H]1[C@@H](O)CC2)O)C
InChI	1/C16H27NO6/c1-10(22-4)16(21,15(2,3)20)14(19)23-9-11-5-7-17-8-6-12(18)13(11)17/h5,10,12-13,18,20-21H,6-9H2,1-4H3/p+1/fC16H28NO6/h17H/q+1
InChI_3D	1S/C16H27NO6/c1-10(22-4)16(21,15(2,3)20)14(19)23-9-11-5-7-17-8-6-12(18)13(11)17/h5,10,12-13,18,20-21H,6-9H2,1-4H3/p+1/t10-,12-,13+,16-/m0/s1
AuxInfo	1/1/N:9,10,11,12,1,5,4,6,13,14,2,8,7,3,16,15,17,19,18,21,20,23,22/E:(2,3)/F:m/E:m/rA:51cCCCCCCCCCCCCCCCCN+OOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;;s5;s2;s5s7;;;;;s2;s9;s3s14;s10s11s15;s4s6s7;d3;s8;s15;s16;s3s13;s12s14;s1;s4;s4;s5;s5;s6;s6;s7;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s14;s19;s20;s21;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;2.2073,5.035,0;-.955,5.0432,0;-1.5907,3.78,0;.6303,6.6202,0;.2704,1.762,0;1.2578,4.7212,0;.3083,4.4075,0;-.6412,4.0937,0;1.5417,-.4924,0;1.6012,3.2549,0;2.0763,1.7331,0;-.0055,5.357,0;-.3275,3.1442,0;-.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;2.3642,4.5602,0;2.0504,5.5097,0;2.6821,5.1918,0;-.4802,5.2001,0;-1.4297,4.8864,0;-1.1118,5.518,0;-1.7476,4.2548,0;-1.4339,3.3052,0;-2.0655,3.6231,0;1.1051,6.7771,0;.1556,6.4634,0;.4734,7.095,0;.7451,1.9189,0;-.2044,1.6051,0;1.4147,4.2465,0;2.3684,2.1389,0;.3273,5.7302,0;-.6602,2.771,0;1.1358,-.2005,0;
Duplicates	ChEBI4943_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/ChEBI4943_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/ChEBI4943_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/ChEBI4943_p7.sdf