CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI184283_p0 (99023)

Formula C₁₃H₂₇NO₂

MW 229.36

InChIKey YHNQOXAUNKFXNZ-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 13

Unbranched_Chain 13

Chiral_Centers 0

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 3.42

logP 4.0211

PSA 63.32

MR 69.0842

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -143.28673

PM7_Total_Energy_ev -2739.84293

PM7_Electronic_Energy_ev -16865.06426

PM7_Dipole_Debye 1.81884

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.548

PM7_LUMO_Energy_ev 0.791

PM7_COSMO_Area_square_ang 325.65

PM7_COSMO_Volue_cubic_ang 330.09

PM7_Electron_Affinity_ev -0.791

PM7_Ionization_Energy_ev 9.548

PM7_Energy_Gap_ev 10.339

PM7_Global_Hardness_ev 5.1695

PM7_Global_Softness_ev 0.19344230583228553

PM7_Chemical_Potential_ev -4.3785

PM7_Electronigativity_ev 4.3785

PM7_Back_Donation_Energy_ev -1.292375

PM7_Electrophilicity_ev 1.8542665876777251

OPENEYE_Name 13-aminotridecanoic acid

SMILES C(=O)(CCCCCCCCCCCCN)O

Canonical_SMILES NCCCCCCCCCCCCC(=O)O

InChI 1/C13H27NO2/c14-12-10-8-6-4-2-1-3-5-7-9-11-13(15)16/h1-12,14H2,(H,15,16)/f/h15H

InChI_3D 1S/C13H27NO2/c14-12-10-8-6-4-2-1-3-5-7-9-11-13(15)16/h1-12,14H2,(H,15,16)

AuxInfo 1/1/N:7,8,6,9,5,10,4,11,3,12,2,13,1,14,15,16/E:(15,16)/F:7,8,6,9,5,10,4,11,3,12,2,13,1,14,16,15/rA:43nCCCCCCCCCCCCCNOOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;d1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s16;/rC:;-.5,-.866,0;-1,-1.7321,0;-1.5,-2.5981,0;-2,-3.4641,0;-2.5,-4.3301,0;-3,-5.1962,0;-3.5,-6.0622,0;-4,-6.9282,0;-4.5,-7.7942,0;-5,-8.6603,0;-5.5,-9.5263,0;-6,-10.3923,0;-6.5,-11.2583,0;1,0,0;-.5,.866,0;-.067,-1.116,0;-.933,-.616,0;-.567,-1.9821,0;-1.433,-1.4821,0;-1.067,-2.8481,0;-1.933,-2.3481,0;-1.567,-3.7141,0;-2.433,-3.2141,0;-2.067,-4.5801,0;-2.933,-4.0801,0;-2.567,-5.4462,0;-3.433,-4.9462,0;-3.067,-6.3122,0;-3.933,-5.8122,0;-3.567,-7.1782,0;-4.433,-6.6782,0;-4.067,-8.0442,0;-4.933,-7.5442,0;-4.567,-8.9103,0;-5.433,-8.4103,0;-5.067,-9.7763,0;-5.933,-9.2763,0;-5.567,-10.6423,0;-6.433,-10.1423,0;-6.25,-11.6913,0;-7,-11.2583,0;-.25,1.299,0;

Duplicates ChEBI184283_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184283_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184283_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184283_p0.sdf

Formula	C₁₃H₂₇NO₂
MW	229.36
InChIKey	YHNQOXAUNKFXNZ-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	13
Unbranched_Chain	13
Chiral_Centers	0
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	3.42
logP	4.0211
PSA	63.32
MR	69.0842
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-143.28673
PM7_Total_Energy_ev	-2739.84293
PM7_Electronic_Energy_ev	-16865.06426
PM7_Dipole_Debye	1.81884
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.548
PM7_LUMO_Energy_ev	0.791
PM7_COSMO_Area_square_ang	325.65
PM7_COSMO_Volue_cubic_ang	330.09
PM7_Electron_Affinity_ev	-0.791
PM7_Ionization_Energy_ev	9.548
PM7_Energy_Gap_ev	10.339
PM7_Global_Hardness_ev	5.1695
PM7_Global_Softness_ev	0.19344230583228553
PM7_Chemical_Potential_ev	-4.3785
PM7_Electronigativity_ev	4.3785
PM7_Back_Donation_Energy_ev	-1.292375
PM7_Electrophilicity_ev	1.8542665876777251
OPENEYE_Name	13-aminotridecanoic acid
SMILES	C(=O)(CCCCCCCCCCCCN)O
Canonical_SMILES	NCCCCCCCCCCCCC(=O)O
InChI	1/C13H27NO2/c14-12-10-8-6-4-2-1-3-5-7-9-11-13(15)16/h1-12,14H2,(H,15,16)/f/h15H
InChI_3D	1S/C13H27NO2/c14-12-10-8-6-4-2-1-3-5-7-9-11-13(15)16/h1-12,14H2,(H,15,16)
AuxInfo	1/1/N:7,8,6,9,5,10,4,11,3,12,2,13,1,14,15,16/E:(15,16)/F:7,8,6,9,5,10,4,11,3,12,2,13,1,14,16,15/rA:43nCCCCCCCCCCCCCNOOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;d1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s16;/rC:;-.5,-.866,0;-1,-1.7321,0;-1.5,-2.5981,0;-2,-3.4641,0;-2.5,-4.3301,0;-3,-5.1962,0;-3.5,-6.0622,0;-4,-6.9282,0;-4.5,-7.7942,0;-5,-8.6603,0;-5.5,-9.5263,0;-6,-10.3923,0;-6.5,-11.2583,0;1,0,0;-.5,.866,0;-.067,-1.116,0;-.933,-.616,0;-.567,-1.9821,0;-1.433,-1.4821,0;-1.067,-2.8481,0;-1.933,-2.3481,0;-1.567,-3.7141,0;-2.433,-3.2141,0;-2.067,-4.5801,0;-2.933,-4.0801,0;-2.567,-5.4462,0;-3.433,-4.9462,0;-3.067,-6.3122,0;-3.933,-5.8122,0;-3.567,-7.1782,0;-4.433,-6.6782,0;-4.067,-8.0442,0;-4.933,-7.5442,0;-4.567,-8.9103,0;-5.433,-8.4103,0;-5.067,-9.7763,0;-5.933,-9.2763,0;-5.567,-10.6423,0;-6.433,-10.1423,0;-6.25,-11.6913,0;-7,-11.2583,0;-.25,1.299,0;
Duplicates	ChEBI184283_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184283_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184283_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184283_p0.sdf