CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI42025_p0 (13085)

Formula C₁₂H₂₅NO₂

MW 215.34

InChIKey PBLZLIFKVPJDCO-YHMJCDSINA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 40

Number_Heavy_Atoms 15

Number_Rings 0

Number_Bonds 39

Rotat_Bonds 12

Unbranched_Chain 12

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 2.92

logP 3.631

PSA 63.32

MR 64.2772

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -140.54254

PM7_Total_Energy_ev -2589.97966

PM7_Electronic_Energy_ev -15487.5457

PM7_Dipole_Debye 1.24723

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.635

PM7_LUMO_Energy_ev 0.781

PM7_COSMO_Area_square_ang 305.28

PM7_COSMO_Volue_cubic_ang 309.32

PM7_Electron_Affinity_ev -0.781

PM7_Ionization_Energy_ev 9.635

PM7_Energy_Gap_ev 10.416

PM7_Global_Hardness_ev 5.208

PM7_Global_Softness_ev 0.19201228878648233

PM7_Chemical_Potential_ev -4.427

PM7_Electronigativity_ev 4.427

PM7_Back_Donation_Energy_ev -1.302

PM7_Electrophilicity_ev 1.8815600038402458

OPENEYE_Name 12-aminododecanoic acid

SMILES C(=O)(CCCCCCCCCCCN)O

Canonical_SMILES NCCCCCCCCCCCC(=O)O

InChI 1/C12H25NO2/c13-11-9-7-5-3-1-2-4-6-8-10-12(14)15/h1-11,13H2,(H,14,15)/f/h14H

InChI_3D 1S/C12H25NO2/c13-11-9-7-5-3-1-2-4-6-8-10-12(14)15/h1-11,13H2,(H,14,15)

AuxInfo 1/1/N:7,6,8,5,9,4,10,3,11,2,12,1,13,14,15/E:(14,15)/F:7,6,8,5,9,4,10,3,11,2,12,1,13,15,14/rA:40nCCCCCCCCCCCCNOOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;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;s15;/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;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;-5.75,-10.8253,0;-6.5,-10.3923,0;-.25,1.299,0;

Duplicates ChEBI42025_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000042000-0000042249/ChEBI42025_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000042000-0000042249/ChEBI42025_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000042000-0000042249/ChEBI42025_p0.sdf

Formula	C₁₂H₂₅NO₂
MW	215.34
InChIKey	PBLZLIFKVPJDCO-YHMJCDSINA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	40
Number_Heavy_Atoms	15
Number_Rings	0
Number_Bonds	39
Rotat_Bonds	12
Unbranched_Chain	12
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	2.92
logP	3.631
PSA	63.32
MR	64.2772
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-140.54254
PM7_Total_Energy_ev	-2589.97966
PM7_Electronic_Energy_ev	-15487.5457
PM7_Dipole_Debye	1.24723
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.635
PM7_LUMO_Energy_ev	0.781
PM7_COSMO_Area_square_ang	305.28
PM7_COSMO_Volue_cubic_ang	309.32
PM7_Electron_Affinity_ev	-0.781
PM7_Ionization_Energy_ev	9.635
PM7_Energy_Gap_ev	10.416
PM7_Global_Hardness_ev	5.208
PM7_Global_Softness_ev	0.19201228878648233
PM7_Chemical_Potential_ev	-4.427
PM7_Electronigativity_ev	4.427
PM7_Back_Donation_Energy_ev	-1.302
PM7_Electrophilicity_ev	1.8815600038402458
OPENEYE_Name	12-aminododecanoic acid
SMILES	C(=O)(CCCCCCCCCCCN)O
Canonical_SMILES	NCCCCCCCCCCCC(=O)O
InChI	1/C12H25NO2/c13-11-9-7-5-3-1-2-4-6-8-10-12(14)15/h1-11,13H2,(H,14,15)/f/h14H
InChI_3D	1S/C12H25NO2/c13-11-9-7-5-3-1-2-4-6-8-10-12(14)15/h1-11,13H2,(H,14,15)
AuxInfo	1/1/N:7,6,8,5,9,4,10,3,11,2,12,1,13,14,15/E:(14,15)/F:7,6,8,5,9,4,10,3,11,2,12,1,13,15,14/rA:40nCCCCCCCCCCCCNOOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;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;s15;/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;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;-5.75,-10.8253,0;-6.5,-10.3923,0;-.25,1.299,0;
Duplicates	ChEBI42025_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000042000-0000042249/ChEBI42025_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000042000-0000042249/ChEBI42025_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000042000-0000042249/ChEBI42025_p0.sdf