CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI183585_p0 (98387)

Formula C₁₀H₂₁NO₂

MW 187.28

InChIKey SSKFRIVYCVHCQK-XWKXFZRBNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 34

Number_Heavy_Atoms 13

Number_Rings 0

Number_Bonds 33

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 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP -0.11

logP 2.8492

PSA 63.32

MR 54.6632

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -130.36536

PM7_Total_Energy_ev -2290.02832

PM7_Electronic_Energy_ev -13353.35295

PM7_Dipole_Debye 2.70783

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.936

PM7_LUMO_Energy_ev 0.623

PM7_COSMO_Area_square_ang 260

PM7_COSMO_Volue_cubic_ang 264.73

PM7_Electron_Affinity_ev -0.623

PM7_Ionization_Energy_ev 9.936

PM7_Energy_Gap_ev 10.559

PM7_Global_Hardness_ev 5.2795

PM7_Global_Softness_ev 0.189411876124633

PM7_Chemical_Potential_ev -4.6565

PM7_Electronigativity_ev 4.6565

PM7_Back_Donation_Energy_ev -1.319875

PM7_Electrophilicity_ev 2.053508121034189

OPENEYE_Name (3~{S})-3-aminodecanoic acid

SMILES C(=O)(CC(CCCCCCC)N)O

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

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/h12H

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)/t9-/m0/s1

AuxInfo 1/1/N:2,4,5,6,7,8,9,3,10,1,11,12,13/E:(12,13)/F:2,4,5,6,7,8,9,3,10,1,11,13,12/rA:34cCCCCCCCCCCNOOHHHHHHHHHHHHHHHHHHHHH/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;s13;/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;-.067,-1.116,0;-.933,-.616,0;-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;.299,-1.9821,0;-.134,-2.7321,0;-.25,1.299,0;

Duplicates ChEBI183585_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183585_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183585_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183585_p0.sdf

Formula	C₁₀H₂₁NO₂
MW	187.28
InChIKey	SSKFRIVYCVHCQK-XWKXFZRBNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	34
Number_Heavy_Atoms	13
Number_Rings	0
Number_Bonds	33
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	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	-0.11
logP	2.8492
PSA	63.32
MR	54.6632
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-130.36536
PM7_Total_Energy_ev	-2290.02832
PM7_Electronic_Energy_ev	-13353.35295
PM7_Dipole_Debye	2.70783
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.936
PM7_LUMO_Energy_ev	0.623
PM7_COSMO_Area_square_ang	260
PM7_COSMO_Volue_cubic_ang	264.73
PM7_Electron_Affinity_ev	-0.623
PM7_Ionization_Energy_ev	9.936
PM7_Energy_Gap_ev	10.559
PM7_Global_Hardness_ev	5.2795
PM7_Global_Softness_ev	0.189411876124633
PM7_Chemical_Potential_ev	-4.6565
PM7_Electronigativity_ev	4.6565
PM7_Back_Donation_Energy_ev	-1.319875
PM7_Electrophilicity_ev	2.053508121034189
OPENEYE_Name	(3~{S})-3-aminodecanoic acid
SMILES	C(=O)(CC(CCCCCCC)N)O
Canonical_SMILES	CCCCCCC[C@@H](CC(=O)O)N
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/h12H
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)/t9-/m0/s1
AuxInfo	1/1/N:2,4,5,6,7,8,9,3,10,1,11,12,13/E:(12,13)/F:2,4,5,6,7,8,9,3,10,1,11,13,12/rA:34cCCCCCCCCCCNOOHHHHHHHHHHHHHHHHHHHHH/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;s13;/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;-.067,-1.116,0;-.933,-.616,0;-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;.299,-1.9821,0;-.134,-2.7321,0;-.25,1.299,0;
Duplicates	ChEBI183585_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183585_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183585_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183585_p0.sdf