CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI184283_p7 (99024)

Formula C₁₃H₂₇NO₂

MW 229.36

InChIKey YHNQOXAUNKFXNZ-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 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 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 4.13

logP 2.604

PSA 64.94

MR 70.3419

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -43.14766

PM7_Total_Energy_ev -2735.49989

PM7_Electronic_Energy_ev -16867.59753

PM7_Dipole_Debye 77.71317

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -5.318

PM7_LUMO_Energy_ev -3.068

PM7_COSMO_Area_square_ang 325.54

PM7_COSMO_Volue_cubic_ang 329.86

PM7_Electron_Affinity_ev 3.068

PM7_Ionization_Energy_ev 5.318

PM7_Energy_Gap_ev 2.25

PM7_Global_Hardness_ev 1.125

PM7_Global_Softness_ev 0.8888888888888888

PM7_Chemical_Potential_ev -4.193

PM7_Electronigativity_ev 4.193

PM7_Back_Donation_Energy_ev -0.28125

PM7_Electrophilicity_ev 7.813888444444444

OPENEYE_Name 13-azaniumyltridecanoate

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

Canonical_SMILES [NH3+]CCCCCCCCCCCCC(=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/h14H

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)/p+1

AuxInfo 1/1/N:7,8,6,9,5,10,4,11,3,12,2,13,1,14,15,16/E:(15,16)/F:m/E:m/rA:43nCCCCCCCCCCCCCN+OO-HHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s14;/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;-2.933,-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;-6.933,-11.0083,0;-6.067,-11.5083,0;-6.75,-11.6913,0;

Duplicates ChEBI184283_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184283_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184283_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184283_p7.sdf

Formula	C₁₃H₂₇NO₂
MW	229.36
InChIKey	YHNQOXAUNKFXNZ-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	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	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	4.13
logP	2.604
PSA	64.94
MR	70.3419
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-43.14766
PM7_Total_Energy_ev	-2735.49989
PM7_Electronic_Energy_ev	-16867.59753
PM7_Dipole_Debye	77.71317
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-5.318
PM7_LUMO_Energy_ev	-3.068
PM7_COSMO_Area_square_ang	325.54
PM7_COSMO_Volue_cubic_ang	329.86
PM7_Electron_Affinity_ev	3.068
PM7_Ionization_Energy_ev	5.318
PM7_Energy_Gap_ev	2.25
PM7_Global_Hardness_ev	1.125
PM7_Global_Softness_ev	0.8888888888888888
PM7_Chemical_Potential_ev	-4.193
PM7_Electronigativity_ev	4.193
PM7_Back_Donation_Energy_ev	-0.28125
PM7_Electrophilicity_ev	7.813888444444444
OPENEYE_Name	13-azaniumyltridecanoate
SMILES	C(=O)(CCCCCCCCCCCC[NH3+])[O-]
Canonical_SMILES	[NH3+]CCCCCCCCCCCCC(=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/h14H
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)/p+1
AuxInfo	1/1/N:7,8,6,9,5,10,4,11,3,12,2,13,1,14,15,16/E:(15,16)/F:m/E:m/rA:43nCCCCCCCCCCCCCN+OO-HHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s14;/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;-2.933,-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;-6.933,-11.0083,0;-6.067,-11.5083,0;-6.75,-11.6913,0;
Duplicates	ChEBI184283_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184283_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184283_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184283_p7.sdf