CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI42025_p7 (13086)

Formula C₁₂H₂₅NO₂

MW 215.34

InChIKey PBLZLIFKVPJDCO-NDKGDYFDNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 41

Number_Heavy_Atoms 15

Number_Rings 0

Number_Bonds 40

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 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 3.64

logP 2.2139

PSA 64.94

MR 65.5349

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -40.03501

PM7_Total_Energy_ev -2585.62075

PM7_Electronic_Energy_ev -15478.64358

PM7_Dipole_Debye 71.47881

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -5.409

PM7_LUMO_Energy_ev -2.984

PM7_COSMO_Area_square_ang 305.5

PM7_COSMO_Volue_cubic_ang 308.3

PM7_Electron_Affinity_ev 2.984

PM7_Ionization_Energy_ev 5.409

PM7_Energy_Gap_ev 2.425

PM7_Global_Hardness_ev 1.2125

PM7_Global_Softness_ev 0.8247422680412371

PM7_Chemical_Potential_ev -4.1965

PM7_Electronigativity_ev 4.1965

PM7_Back_Donation_Energy_ev -0.303125

PM7_Electrophilicity_ev 7.262108144329897

OPENEYE_Name 12-azaniumyldodecanoate

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

Canonical_SMILES [NH3+]CCCCCCCCCCCC(=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/h13H

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)/p+1

AuxInfo 1/1/N:7,6,8,5,9,4,10,3,11,2,12,1,13,14,15/E:(14,15)/F:m/E:m/rA:40nCCCCCCCCCCCCN+OO-HHHHHHHHHHHHHHHHHHHHHHHHH/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;s13;/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;-2.433,-3.2141,0;-1.567,-3.7141,0;-2.933,-4.0801,0;-2.067,-4.5801,0;-3.433,-4.9462,0;-2.567,-5.4462,0;-3.933,-5.8122,0;-3.067,-6.3122,0;-4.433,-6.6782,0;-3.567,-7.1782,0;-4.933,-7.5442,0;-4.067,-8.0442,0;-5.433,-8.4103,0;-4.567,-8.9103,0;-5.933,-9.2763,0;-5.067,-9.7763,0;-6.433,-10.1423,0;-5.567,-10.6423,0;-6.25,-10.8253,0;

Duplicates ChEBI42025_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000042000-0000042249/ChEBI42025_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000042000-0000042249/ChEBI42025_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000042000-0000042249/ChEBI42025_p7.sdf

Formula	C₁₂H₂₅NO₂
MW	215.34
InChIKey	PBLZLIFKVPJDCO-NDKGDYFDNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	41
Number_Heavy_Atoms	15
Number_Rings	0
Number_Bonds	40
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	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	3.64
logP	2.2139
PSA	64.94
MR	65.5349
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-40.03501
PM7_Total_Energy_ev	-2585.62075
PM7_Electronic_Energy_ev	-15478.64358
PM7_Dipole_Debye	71.47881
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-5.409
PM7_LUMO_Energy_ev	-2.984
PM7_COSMO_Area_square_ang	305.5
PM7_COSMO_Volue_cubic_ang	308.3
PM7_Electron_Affinity_ev	2.984
PM7_Ionization_Energy_ev	5.409
PM7_Energy_Gap_ev	2.425
PM7_Global_Hardness_ev	1.2125
PM7_Global_Softness_ev	0.8247422680412371
PM7_Chemical_Potential_ev	-4.1965
PM7_Electronigativity_ev	4.1965
PM7_Back_Donation_Energy_ev	-0.303125
PM7_Electrophilicity_ev	7.262108144329897
OPENEYE_Name	12-azaniumyldodecanoate
SMILES	C(=O)(CCCCCCCCCCC[NH3+])[O-]
Canonical_SMILES	[NH3+]CCCCCCCCCCCC(=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/h13H
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)/p+1
AuxInfo	1/1/N:7,6,8,5,9,4,10,3,11,2,12,1,13,14,15/E:(14,15)/F:m/E:m/rA:40nCCCCCCCCCCCCN+OO-HHHHHHHHHHHHHHHHHHHHHHHHH/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;s13;/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;-2.433,-3.2141,0;-1.567,-3.7141,0;-2.933,-4.0801,0;-2.067,-4.5801,0;-3.433,-4.9462,0;-2.567,-5.4462,0;-3.933,-5.8122,0;-3.067,-6.3122,0;-4.433,-6.6782,0;-3.567,-7.1782,0;-4.933,-7.5442,0;-4.067,-8.0442,0;-5.433,-8.4103,0;-4.567,-8.9103,0;-5.933,-9.2763,0;-5.067,-9.7763,0;-6.433,-10.1423,0;-5.567,-10.6423,0;-6.25,-10.8253,0;
Duplicates	ChEBI42025_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000042000-0000042249/ChEBI42025_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000042000-0000042249/ChEBI42025_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000042000-0000042249/ChEBI42025_p7.sdf