CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI7666_p7 (3432)

Formula C₁₃H₂₀NO₃

MW 238.31

InChIKey TYGYPIIOOQNWBU-VDCPPPSUNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 37

Number_Heavy_Atoms 17

Number_Rings 2

Number_Bonds 38

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 4

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 0.24

logP 1.0231

PSA 50.97

MR 69.6495

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 42.56781

PM7_Total_Energy_ev -2931.88039

PM7_Electronic_Energy_ev -20267.13895

PM7_Dipole_Debye 9.73853

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.477

PM7_LUMO_Energy_ev -3.85

PM7_COSMO_Area_square_ang 269.43

PM7_COSMO_Volue_cubic_ang 304.02

PM7_Electron_Affinity_ev 3.85

PM7_Ionization_Energy_ev 12.477

PM7_Energy_Gap_ev 8.627

PM7_Global_Hardness_ev 4.3135

PM7_Global_Softness_ev 0.2318303002202388

PM7_Chemical_Potential_ev -8.1635

PM7_Electronigativity_ev 8.1635

PM7_Back_Donation_Energy_ev -1.078375

PM7_Electrophilicity_ev 7.724902312507245

OPENEYE_Name [(1~{S},4~{R},8~{R})-7-(hydroxymethyl)-1,2,3,4,5,8-hexahydropyrrolizin-4-ium-1-yl] (~{Z})-2-methylbut-2-enoate

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

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

InChI 1/C13H19NO3/c1-3-9(2)13(16)17-11-5-7-14-6-4-10(8-15)12(11)14/h3-4,11-12,15H,5-8H2,1-2H3/p+1/fC13H20NO3/h14H/q+1

InChI_3D 1S/C13H19NO3/c1-3-9(2)13(16)17-11-5-7-14-6-4-10(8-15)12(11)14/h3-4,11-12,15H,5-8H2,1-2H3/p+1/b9-3-/t11-,12+/m0/s1

AuxInfo 1/1/N:11,12,3,1,7,6,8,13,4,2,10,9,5,14,16,15,17/F:m/rA:37cCCCCCCCCCCCCCN+OOOHHHHHHHHHHHHHHHHHHHH/rB:d1;;w3;s4;s1;;s7;s2;s7s9;s3;s4;s2;s6s8s9;d5;s13;s5s10;s1;s3;s6;s6;s7;s7;s8;s8;s9;s10;s11;s11;s11;s12;s12;s12;s13;s13;s16;s14;/rC:;.5841,.8125,0;6.599,1.2154,0;5.7307,1.7114,0;4.867,1.2074,0;.5923,-.8064,0;3.079,.0148,0;2.4945,-.7973,0;1.5372,.508,0;2.4872,.8214,0;6.6037,.2154,0;5.7261,2.7113,0;.2704,1.762,0;1.5417,-.4924,0;4.8716,.2074,0;-.0434,2.7115,0;3.9987,1.7034,0;-.5,-.0026,0;7.0309,1.4674,0;.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;2.2818,1.2772,0;6.1037,.2131,0;7.1037,.2177,0;6.606,-.2846,0;5.2261,2.709,0;6.2261,2.7137,0;5.7238,3.2113,0;-.2044,1.6051,0;.7451,1.9189,0;-.533,2.813,0;1.1358,-.2005,0;

Duplicates ChEBI7666_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/ChEBI7666_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/ChEBI7666_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/ChEBI7666_p7.sdf

Formula	C₁₃H₂₀NO₃
MW	238.31
InChIKey	TYGYPIIOOQNWBU-VDCPPPSUNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	37
Number_Heavy_Atoms	17
Number_Rings	2
Number_Bonds	38
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	4
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	0.24
logP	1.0231
PSA	50.97
MR	69.6495
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	42.56781
PM7_Total_Energy_ev	-2931.88039
PM7_Electronic_Energy_ev	-20267.13895
PM7_Dipole_Debye	9.73853
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.477
PM7_LUMO_Energy_ev	-3.85
PM7_COSMO_Area_square_ang	269.43
PM7_COSMO_Volue_cubic_ang	304.02
PM7_Electron_Affinity_ev	3.85
PM7_Ionization_Energy_ev	12.477
PM7_Energy_Gap_ev	8.627
PM7_Global_Hardness_ev	4.3135
PM7_Global_Softness_ev	0.2318303002202388
PM7_Chemical_Potential_ev	-8.1635
PM7_Electronigativity_ev	8.1635
PM7_Back_Donation_Energy_ev	-1.078375
PM7_Electrophilicity_ev	7.724902312507245
OPENEYE_Name	[(1~{S},4~{R},8~{R})-7-(hydroxymethyl)-1,2,3,4,5,8-hexahydropyrrolizin-4-ium-1-yl] (~{Z})-2-methylbut-2-enoate
SMILES	C1=C(C2C(CC[NH+]2C1)OC(=O)C(=CC)C)CO
Canonical_SMILES	C/C(=CC)/C(=O)O[C@H]1CC[N@H+]2[C@@H]1C(=CC2)CO
InChI	1/C13H19NO3/c1-3-9(2)13(16)17-11-5-7-14-6-4-10(8-15)12(11)14/h3-4,11-12,15H,5-8H2,1-2H3/p+1/fC13H20NO3/h14H/q+1
InChI_3D	1S/C13H19NO3/c1-3-9(2)13(16)17-11-5-7-14-6-4-10(8-15)12(11)14/h3-4,11-12,15H,5-8H2,1-2H3/p+1/b9-3-/t11-,12+/m0/s1
AuxInfo	1/1/N:11,12,3,1,7,6,8,13,4,2,10,9,5,14,16,15,17/F:m/rA:37cCCCCCCCCCCCCCN+OOOHHHHHHHHHHHHHHHHHHHH/rB:d1;;w3;s4;s1;;s7;s2;s7s9;s3;s4;s2;s6s8s9;d5;s13;s5s10;s1;s3;s6;s6;s7;s7;s8;s8;s9;s10;s11;s11;s11;s12;s12;s12;s13;s13;s16;s14;/rC:;.5841,.8125,0;6.599,1.2154,0;5.7307,1.7114,0;4.867,1.2074,0;.5923,-.8064,0;3.079,.0148,0;2.4945,-.7973,0;1.5372,.508,0;2.4872,.8214,0;6.6037,.2154,0;5.7261,2.7113,0;.2704,1.762,0;1.5417,-.4924,0;4.8716,.2074,0;-.0434,2.7115,0;3.9987,1.7034,0;-.5,-.0026,0;7.0309,1.4674,0;.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;2.2818,1.2772,0;6.1037,.2131,0;7.1037,.2177,0;6.606,-.2846,0;5.2261,2.709,0;6.2261,2.7137,0;5.7238,3.2113,0;-.2044,1.6051,0;.7451,1.9189,0;-.533,2.813,0;1.1358,-.2005,0;
Duplicates	ChEBI7666_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/ChEBI7666_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/ChEBI7666_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/ChEBI7666_p7.sdf