CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI34313_p0 (10852)

Formula C₁₃H₂₇NO₂

MW 229.36

InChIKey JZXHUPALAOUFMA-YAQRNVERNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 43

Number_Heavy_Atoms 16

Number_Rings 0

Number_Bonds 42

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 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 1.44

logP 4.0195

PSA 63.32

MR 69.0842

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -143.40496

PM7_Total_Energy_ev -2739.8283

PM7_Electronic_Energy_ev -17438.26007

PM7_Dipole_Debye 3.11534

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.107

PM7_LUMO_Energy_ev 0.632

PM7_COSMO_Area_square_ang 320.38

PM7_COSMO_Volue_cubic_ang 330.66

PM7_Electron_Affinity_ev -0.632

PM7_Ionization_Energy_ev 10.107

PM7_Energy_Gap_ev 10.739

PM7_Global_Hardness_ev 5.3695

PM7_Global_Softness_ev 0.1862370798025887

PM7_Chemical_Potential_ev -4.7375

PM7_Electronigativity_ev 4.7375

PM7_Back_Donation_Energy_ev -1.342375

PM7_Electrophilicity_ev 2.0899437796815348

OPENEYE_Name (2~{S})-2-aminotridecanoic acid

SMILES C(=O)(C(CCCCCCCCCCC)N)O

Canonical_SMILES CCCCCCCCCCC[C@@H](C(=O)O)N

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/h15H

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)/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:2,3,4,5,6,7,8,9,10,11,12,13,1,14,16,15/rA:43cCCCCCCCCCCCCCNOOHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s16;/rC:;-6,-10.3923,0;-5.5,-9.5263,0;-5,-8.6603,0;-4.5,-7.7942,0;-4,-6.9282,0;-3.5,-6.0622,0;-3,-5.1962,0;-2.5,-4.3301,0;-2,-3.4641,0;-1.5,-2.5981,0;-1,-1.7321,0;-.5,-.866,0;.366,-1.366,0;1,0,0;-.5,.866,0;-6.433,-10.1423,0;-5.567,-10.6423,0;-6.25,-10.8253,0;-5.067,-9.7763,0;-5.933,-9.2763,0;-4.567,-8.9103,0;-5.433,-8.4103,0;-4.933,-7.5442,0;-4.067,-8.0442,0;-4.433,-6.6782,0;-3.567,-7.1782,0;-3.933,-5.8122,0;-3.067,-6.3122,0;-3.433,-4.9462,0;-2.567,-5.4462,0;-2.933,-4.0801,0;-2.067,-4.5801,0;-2.433,-3.2141,0;-1.567,-3.7141,0;-1.933,-2.3481,0;-1.067,-2.8481,0;-1.433,-1.4821,0;-.567,-1.9821,0;-.933,-.616,0;.799,-1.116,0;.366,-1.866,0;-.25,1.299,0;

Duplicates ChEBI34313_p0;ChEBI186982_p0;ChEBI187221_s0_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034250-0000034499/ChEBI34313_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034250-0000034499/ChEBI34313_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034250-0000034499/ChEBI34313_p0.sdf

Formula	C₁₃H₂₇NO₂
MW	229.36
InChIKey	JZXHUPALAOUFMA-YAQRNVERNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	43
Number_Heavy_Atoms	16
Number_Rings	0
Number_Bonds	42
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	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	1.44
logP	4.0195
PSA	63.32
MR	69.0842
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-143.40496
PM7_Total_Energy_ev	-2739.8283
PM7_Electronic_Energy_ev	-17438.26007
PM7_Dipole_Debye	3.11534
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.107
PM7_LUMO_Energy_ev	0.632
PM7_COSMO_Area_square_ang	320.38
PM7_COSMO_Volue_cubic_ang	330.66
PM7_Electron_Affinity_ev	-0.632
PM7_Ionization_Energy_ev	10.107
PM7_Energy_Gap_ev	10.739
PM7_Global_Hardness_ev	5.3695
PM7_Global_Softness_ev	0.1862370798025887
PM7_Chemical_Potential_ev	-4.7375
PM7_Electronigativity_ev	4.7375
PM7_Back_Donation_Energy_ev	-1.342375
PM7_Electrophilicity_ev	2.0899437796815348
OPENEYE_Name	(2~{S})-2-aminotridecanoic acid
SMILES	C(=O)(C(CCCCCCCCCCC)N)O
Canonical_SMILES	CCCCCCCCCCC[C@@H](C(=O)O)N
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/h15H
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)/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:2,3,4,5,6,7,8,9,10,11,12,13,1,14,16,15/rA:43cCCCCCCCCCCCCCNOOHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s16;/rC:;-6,-10.3923,0;-5.5,-9.5263,0;-5,-8.6603,0;-4.5,-7.7942,0;-4,-6.9282,0;-3.5,-6.0622,0;-3,-5.1962,0;-2.5,-4.3301,0;-2,-3.4641,0;-1.5,-2.5981,0;-1,-1.7321,0;-.5,-.866,0;.366,-1.366,0;1,0,0;-.5,.866,0;-6.433,-10.1423,0;-5.567,-10.6423,0;-6.25,-10.8253,0;-5.067,-9.7763,0;-5.933,-9.2763,0;-4.567,-8.9103,0;-5.433,-8.4103,0;-4.933,-7.5442,0;-4.067,-8.0442,0;-4.433,-6.6782,0;-3.567,-7.1782,0;-3.933,-5.8122,0;-3.067,-6.3122,0;-3.433,-4.9462,0;-2.567,-5.4462,0;-2.933,-4.0801,0;-2.067,-4.5801,0;-2.433,-3.2141,0;-1.567,-3.7141,0;-1.933,-2.3481,0;-1.067,-2.8481,0;-1.433,-1.4821,0;-.567,-1.9821,0;-.933,-.616,0;.799,-1.116,0;.366,-1.866,0;-.25,1.299,0;
Duplicates	ChEBI34313_p0;ChEBI186982_p0;ChEBI187221_s0_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034250-0000034499/ChEBI34313_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034250-0000034499/ChEBI34313_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034250-0000034499/ChEBI34313_p0.sdf