CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI191232_p7 (105075)

Formula C₁₀H₂₁NO₂

MW 187.28

InChIKey XAUQWYHSQICPAZ-WXRBYKJCNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 35

Number_Heavy_Atoms 13

Number_Rings 0

Number_Bonds 34

Rotat_Bonds 10

Unbranched_Chain 10

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 2.65

logP 1.4337

PSA 64.94

MR 55.9209

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -34.72071

PM7_Total_Energy_ev -2285.90198

PM7_Electronic_Energy_ev -12782.43731

PM7_Dipole_Debye 59.44974

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -5.642

PM7_LUMO_Energy_ev -2.771

PM7_COSMO_Area_square_ang 265.4

PM7_COSMO_Volue_cubic_ang 263.52

PM7_Electron_Affinity_ev 2.771

PM7_Ionization_Energy_ev 5.642

PM7_Energy_Gap_ev 2.871

PM7_Global_Hardness_ev 1.4355

PM7_Global_Softness_ev 0.6966213862765587

PM7_Chemical_Potential_ev -4.2065

PM7_Electronigativity_ev 4.2065

PM7_Back_Donation_Energy_ev -0.358875

PM7_Electrophilicity_ev 6.163233106931383

OPENEYE_Name 10-azaniumyldecanoate

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

Canonical_SMILES [NH3+]CCCCCCCCCC(=O)O

InChI 1/C10H21NO2/c11-9-7-5-3-1-2-4-6-8-10(12)13/h1-9,11H2,(H,12,13)/f/h11H

InChI_3D 1S/C10H21NO2/c11-9-7-5-3-1-2-4-6-8-10(12)13/h1-9,11H2,(H,12,13)/p+1

AuxInfo 1/1/N:6,5,7,4,8,3,9,2,10,1,11,12,13/E:(12,13)/F:m/E:m/rA:34nCCCCCCCCCCN+OO-HHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;d1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;/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;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;-5.25,-9.0933,0;

Duplicates ChEBI191232_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191232_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191232_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191232_p7.sdf

Formula	C₁₀H₂₁NO₂
MW	187.28
InChIKey	XAUQWYHSQICPAZ-WXRBYKJCNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	35
Number_Heavy_Atoms	13
Number_Rings	0
Number_Bonds	34
Rotat_Bonds	10
Unbranched_Chain	10
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	2.65
logP	1.4337
PSA	64.94
MR	55.9209
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-34.72071
PM7_Total_Energy_ev	-2285.90198
PM7_Electronic_Energy_ev	-12782.43731
PM7_Dipole_Debye	59.44974
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-5.642
PM7_LUMO_Energy_ev	-2.771
PM7_COSMO_Area_square_ang	265.4
PM7_COSMO_Volue_cubic_ang	263.52
PM7_Electron_Affinity_ev	2.771
PM7_Ionization_Energy_ev	5.642
PM7_Energy_Gap_ev	2.871
PM7_Global_Hardness_ev	1.4355
PM7_Global_Softness_ev	0.6966213862765587
PM7_Chemical_Potential_ev	-4.2065
PM7_Electronigativity_ev	4.2065
PM7_Back_Donation_Energy_ev	-0.358875
PM7_Electrophilicity_ev	6.163233106931383
OPENEYE_Name	10-azaniumyldecanoate
SMILES	C(=O)(CCCCCCCCC[NH3+])[O-]
Canonical_SMILES	[NH3+]CCCCCCCCCC(=O)O
InChI	1/C10H21NO2/c11-9-7-5-3-1-2-4-6-8-10(12)13/h1-9,11H2,(H,12,13)/f/h11H
InChI_3D	1S/C10H21NO2/c11-9-7-5-3-1-2-4-6-8-10(12)13/h1-9,11H2,(H,12,13)/p+1
AuxInfo	1/1/N:6,5,7,4,8,3,9,2,10,1,11,12,13/E:(12,13)/F:m/E:m/rA:34nCCCCCCCCCCN+OO-HHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;d1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;/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;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;-5.25,-9.0933,0;
Duplicates	ChEBI191232_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191232_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191232_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191232_p7.sdf