CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI34313_p7 (10853)

Formula C₁₃H₂₇NO₂

MW 229.36

InChIKey JZXHUPALAOUFMA-YHMJCDSINA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 44

Number_Heavy_Atoms 16

Number_Rings 0

Number_Bonds 43

Rotat_Bonds 12

Unbranched_Chain 11

Chiral_Centers 1

ONatoms 3

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 2.15

logP 2.6024

PSA 64.94

MR 70.3419

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -119.88852

PM7_Total_Energy_ev -2738.76862

PM7_Electronic_Energy_ev -17389.52929

PM7_Dipole_Debye 10.68546

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.365

PM7_LUMO_Energy_ev 0.558

PM7_COSMO_Area_square_ang 319.19

PM7_COSMO_Volue_cubic_ang 326.65

PM7_Electron_Affinity_ev -0.558

PM7_Ionization_Energy_ev 9.365

PM7_Energy_Gap_ev 9.923

PM7_Global_Hardness_ev 4.9615

PM7_Global_Softness_ev 0.2015519500151164

PM7_Chemical_Potential_ev -4.4035

PM7_Electronigativity_ev 4.4035

PM7_Back_Donation_Energy_ev -1.240375

PM7_Electrophilicity_ev 1.9541280106822534

OPENEYE_Name (2~{S})-2-azaniumyltridecanoate

SMILES C(=O)(C(CCCCCCCCCCC)[NH3+])[O-]

Canonical_SMILES CCCCCCCCCCC[C@@H](C(=O)O)[NH3+]

InChI 1/C13H27NO2/c1-2-3-4-5-6-7-8-9-10-11-12(14)13(15)16/h12H,2-11,14H2,1H3,(H,15,16)/f/h14H

InChI_3D 1S/C13H27NO2/c1-2-3-4-5-6-7-8-9-10-11-12(14)13(15)16/h12H,2-11,14H2,1H3,(H,15,16)/p+1/t12-/m0/s1

AuxInfo 1/1/N:2,3,4,5,6,7,8,9,10,11,12,13,1,14,15,16/E:(15,16)/F:m/E:m/rA:43cCCCCCCCCCCCCCN+OO-HHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s1s12;s13;d1;s1;s2;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s14;s14;/rC:;9.0263,-6.366,0;8.1603,-5.866,0;7.2942,-5.366,0;6.4282,-4.866,0;5.5622,-4.366,0;4.6962,-3.866,0;3.8301,-3.366,0;2.9641,-2.866,0;2.0981,-2.366,0;1.2321,-1.866,0;.366,-1.366,0;-.5,-.866,0;-1.366,-.366,0;1,0,0;-.5,.866,0;8.7763,-6.799,0;9.2763,-5.933,0;9.4593,-6.616,0;8.4103,-5.433,0;7.9103,-6.299,0;7.5442,-4.933,0;7.0442,-5.799,0;6.6782,-4.433,0;6.1782,-5.299,0;5.3122,-4.799,0;5.8122,-3.933,0;4.4462,-4.299,0;4.9462,-3.433,0;3.5801,-3.799,0;4.0801,-2.933,0;2.7141,-3.299,0;3.2141,-2.433,0;1.8481,-2.799,0;2.3481,-1.933,0;.9821,-2.299,0;1.4821,-1.433,0;.116,-1.799,0;.616,-.933,0;-.75,-1.299,0;-1.616,-.799,0;-1.116,.067,0;-1.799,-.116,0;

Duplicates ChEBI34313_p7;ChEBI186982_p7;ChEBI187221_s0_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034250-0000034499/ChEBI34313_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034250-0000034499/ChEBI34313_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034250-0000034499/ChEBI34313_p7.sdf

Formula	C₁₃H₂₇NO₂
MW	229.36
InChIKey	JZXHUPALAOUFMA-YHMJCDSINA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	44
Number_Heavy_Atoms	16
Number_Rings	0
Number_Bonds	43
Rotat_Bonds	12
Unbranched_Chain	11
Chiral_Centers	1
ONatoms	3
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	2.15
logP	2.6024
PSA	64.94
MR	70.3419
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-119.88852
PM7_Total_Energy_ev	-2738.76862
PM7_Electronic_Energy_ev	-17389.52929
PM7_Dipole_Debye	10.68546
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.365
PM7_LUMO_Energy_ev	0.558
PM7_COSMO_Area_square_ang	319.19
PM7_COSMO_Volue_cubic_ang	326.65
PM7_Electron_Affinity_ev	-0.558
PM7_Ionization_Energy_ev	9.365
PM7_Energy_Gap_ev	9.923
PM7_Global_Hardness_ev	4.9615
PM7_Global_Softness_ev	0.2015519500151164
PM7_Chemical_Potential_ev	-4.4035
PM7_Electronigativity_ev	4.4035
PM7_Back_Donation_Energy_ev	-1.240375
PM7_Electrophilicity_ev	1.9541280106822534
OPENEYE_Name	(2~{S})-2-azaniumyltridecanoate
SMILES	C(=O)(C(CCCCCCCCCCC)[NH3+])[O-]
Canonical_SMILES	CCCCCCCCCCC[C@@H](C(=O)O)[NH3+]
InChI	1/C13H27NO2/c1-2-3-4-5-6-7-8-9-10-11-12(14)13(15)16/h12H,2-11,14H2,1H3,(H,15,16)/f/h14H
InChI_3D	1S/C13H27NO2/c1-2-3-4-5-6-7-8-9-10-11-12(14)13(15)16/h12H,2-11,14H2,1H3,(H,15,16)/p+1/t12-/m0/s1
AuxInfo	1/1/N:2,3,4,5,6,7,8,9,10,11,12,13,1,14,15,16/E:(15,16)/F:m/E:m/rA:43cCCCCCCCCCCCCCN+OO-HHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s1s12;s13;d1;s1;s2;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s14;s14;/rC:;9.0263,-6.366,0;8.1603,-5.866,0;7.2942,-5.366,0;6.4282,-4.866,0;5.5622,-4.366,0;4.6962,-3.866,0;3.8301,-3.366,0;2.9641,-2.866,0;2.0981,-2.366,0;1.2321,-1.866,0;.366,-1.366,0;-.5,-.866,0;-1.366,-.366,0;1,0,0;-.5,.866,0;8.7763,-6.799,0;9.2763,-5.933,0;9.4593,-6.616,0;8.4103,-5.433,0;7.9103,-6.299,0;7.5442,-4.933,0;7.0442,-5.799,0;6.6782,-4.433,0;6.1782,-5.299,0;5.3122,-4.799,0;5.8122,-3.933,0;4.4462,-4.299,0;4.9462,-3.433,0;3.5801,-3.799,0;4.0801,-2.933,0;2.7141,-3.299,0;3.2141,-2.433,0;1.8481,-2.799,0;2.3481,-1.933,0;.9821,-2.299,0;1.4821,-1.433,0;.116,-1.799,0;.616,-.933,0;-.75,-1.299,0;-1.616,-.799,0;-1.116,.067,0;-1.799,-.116,0;
Duplicates	ChEBI34313_p7;ChEBI186982_p7;ChEBI187221_s0_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034250-0000034499/ChEBI34313_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034250-0000034499/ChEBI34313_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034250-0000034499/ChEBI34313_p7.sdf