CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI183585_p7 (98388)

Formula C₁₀H₂₁NO₂

MW 187.28

InChIKey SSKFRIVYCVHCQK-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 9

Unbranched_Chain 7

Chiral_Centers 1

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 0.26

logP 1.4321

PSA 64.94

MR 55.9209

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -110.02923

PM7_Total_Energy_ev -2289.09483

PM7_Electronic_Energy_ev -13389.61855

PM7_Dipole_Debye 12.27783

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.985

PM7_LUMO_Energy_ev 0.774

PM7_COSMO_Area_square_ang 255.68

PM7_COSMO_Volue_cubic_ang 259.69

PM7_Electron_Affinity_ev -0.774

PM7_Ionization_Energy_ev 8.985

PM7_Energy_Gap_ev 9.759

PM7_Global_Hardness_ev 4.8795

PM7_Global_Softness_ev 0.2049390306383851

PM7_Chemical_Potential_ev -4.1055

PM7_Electronigativity_ev 4.1055

PM7_Back_Donation_Energy_ev -1.219875

PM7_Electrophilicity_ev 1.7271370273593607

OPENEYE_Name (3~{S})-3-azaniumyldecanoate

SMILES C(=O)(CC(CCCCCCC)[NH3+])[O-]

Canonical_SMILES CCCCCCC[C@@H](CC(=O)O)[NH3+]

InChI 1/C10H21NO2/c1-2-3-4-5-6-7-9(11)8-10(12)13/h9H,2-8,11H2,1H3,(H,12,13)/f/h11H

InChI_3D 1S/C10H21NO2/c1-2-3-4-5-6-7-9(11)8-10(12)13/h9H,2-8,11H2,1H3,(H,12,13)/p+1/t9-/m0/s1

AuxInfo 1/1/N:2,4,5,6,7,8,9,3,10,1,11,12,13/E:(12,13)/F:m/E:m/rA:34cCCCCCCCCCCN+OO-HHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;s4;s5;s6;s7;s8;s3s9;s10;d1;s1;s2;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s11;s11;/rC:;-4.5,-7.7942,0;-.5,-.866,0;-4,-6.9282,0;-3.5,-6.0622,0;-3,-5.1962,0;-2.5,-4.3301,0;-2,-3.4641,0;-1.5,-2.5981,0;-1,-1.7321,0;-.134,-2.2321,0;1,0,0;-.5,.866,0;-4.067,-8.0442,0;-4.933,-7.5442,0;-4.75,-8.2272,0;-.933,-.616,0;-.067,-1.116,0;-4.433,-6.6782,0;-3.567,-7.1782,0;-3.933,-5.8122,0;-3.067,-6.3122,0;-3.433,-4.9462,0;-2.567,-5.4462,0;-2.933,-4.0801,0;-2.067,-4.5801,0;-2.433,-3.2141,0;-1.567,-3.7141,0;-1.933,-2.3481,0;-1.067,-2.8481,0;-1.433,-1.4821,0;-.384,-2.6651,0;.116,-1.799,0;.299,-2.4821,0;

Duplicates ChEBI183585_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183585_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183585_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183585_p7.sdf

Formula	C₁₀H₂₁NO₂
MW	187.28
InChIKey	SSKFRIVYCVHCQK-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	9
Unbranched_Chain	7
Chiral_Centers	1
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	0.26
logP	1.4321
PSA	64.94
MR	55.9209
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-110.02923
PM7_Total_Energy_ev	-2289.09483
PM7_Electronic_Energy_ev	-13389.61855
PM7_Dipole_Debye	12.27783
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.985
PM7_LUMO_Energy_ev	0.774
PM7_COSMO_Area_square_ang	255.68
PM7_COSMO_Volue_cubic_ang	259.69
PM7_Electron_Affinity_ev	-0.774
PM7_Ionization_Energy_ev	8.985
PM7_Energy_Gap_ev	9.759
PM7_Global_Hardness_ev	4.8795
PM7_Global_Softness_ev	0.2049390306383851
PM7_Chemical_Potential_ev	-4.1055
PM7_Electronigativity_ev	4.1055
PM7_Back_Donation_Energy_ev	-1.219875
PM7_Electrophilicity_ev	1.7271370273593607
OPENEYE_Name	(3~{S})-3-azaniumyldecanoate
SMILES	C(=O)(CC(CCCCCCC)[NH3+])[O-]
Canonical_SMILES	CCCCCCC[C@@H](CC(=O)O)[NH3+]
InChI	1/C10H21NO2/c1-2-3-4-5-6-7-9(11)8-10(12)13/h9H,2-8,11H2,1H3,(H,12,13)/f/h11H
InChI_3D	1S/C10H21NO2/c1-2-3-4-5-6-7-9(11)8-10(12)13/h9H,2-8,11H2,1H3,(H,12,13)/p+1/t9-/m0/s1
AuxInfo	1/1/N:2,4,5,6,7,8,9,3,10,1,11,12,13/E:(12,13)/F:m/E:m/rA:34cCCCCCCCCCCN+OO-HHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;s4;s5;s6;s7;s8;s3s9;s10;d1;s1;s2;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s11;s11;/rC:;-4.5,-7.7942,0;-.5,-.866,0;-4,-6.9282,0;-3.5,-6.0622,0;-3,-5.1962,0;-2.5,-4.3301,0;-2,-3.4641,0;-1.5,-2.5981,0;-1,-1.7321,0;-.134,-2.2321,0;1,0,0;-.5,.866,0;-4.067,-8.0442,0;-4.933,-7.5442,0;-4.75,-8.2272,0;-.933,-.616,0;-.067,-1.116,0;-4.433,-6.6782,0;-3.567,-7.1782,0;-3.933,-5.8122,0;-3.067,-6.3122,0;-3.433,-4.9462,0;-2.567,-5.4462,0;-2.933,-4.0801,0;-2.067,-4.5801,0;-2.433,-3.2141,0;-1.567,-3.7141,0;-1.933,-2.3481,0;-1.067,-2.8481,0;-1.433,-1.4821,0;-.384,-2.6651,0;.116,-1.799,0;.299,-2.4821,0;
Duplicates	ChEBI183585_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183585_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183585_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183585_p7.sdf