CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI184043_s0_p0 (98778)

Formula C₇H₁₅NO₂

MW 145.2

InChIKey TVZNFYXAPXOARC-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 25

Number_Heavy_Atoms 10

Number_Rings 0

Number_Bonds 24

Rotat_Bonds 5

Unbranched_Chain 4

Chiral_Centers 1

ONatoms 3

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 1.15

logP 1.3772

PSA 52.32

MR 39.7554

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -104.95522

PM7_Total_Energy_ev -1839.68731

PM7_Electronic_Energy_ev -9626.66057

PM7_Dipole_Debye 2.27369

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.105

PM7_LUMO_Energy_ev 0.692

PM7_COSMO_Area_square_ang 198.31

PM7_COSMO_Volue_cubic_ang 199.57

PM7_Electron_Affinity_ev -0.692

PM7_Ionization_Energy_ev 10.105

PM7_Energy_Gap_ev 10.797

PM7_Global_Hardness_ev 5.3985

PM7_Global_Softness_ev 0.1852366398073539

PM7_Chemical_Potential_ev -4.7065

PM7_Electronigativity_ev 4.7065

PM7_Back_Donation_Energy_ev -1.349625

PM7_Electrophilicity_ev 2.0516015791423543

OPENEYE_Name methyl (2~{S})-2-aminohexanoate

SMILES C(=O)(C(CCCC)N)OC

Canonical_SMILES CCCC[C@@H](C(=O)OC)N

InChI 1/C7H15NO2/c1-3-4-5-6(8)7(9)10-2/h6H,3-5,8H2,1-2H3

InChI_3D 1S/C7H15NO2/c1-3-4-5-6(8)7(9)10-2/h6H,3-5,8H2,1-2H3/t6-/m0/s1

AuxInfo 1/0/N:2,3,4,5,6,7,1,8,9,10/rA:25cCCCCCCCNOOHHHHHHHHHHHHHHH/rB:;;s2;s4;s5;s1s6;s7;d1;s1s3;s2;s2;s2;s3;s3;s3;s4;s4;s5;s5;s6;s6;s7;s8;s8;/rC:;-2.5,-4.3301,0;0,1.7321,0;-2,-3.4641,0;-1.5,-2.5981,0;-1,-1.7321,0;-.5,-.866,0;.366,-1.366,0;1,0,0;-.5,.866,0;-2.933,-4.0801,0;-2.067,-4.5801,0;-2.75,-4.7631,0;-.433,1.9821,0;.433,1.4821,0;.25,2.1651,0;-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;-.567,-1.9821,0;-.933,-.616,0;.799,-1.116,0;.366,-1.866,0;

Duplicates ChEBI184043_s0_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184043_s0_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184043_s0_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184043_s0_p0.sdf

Formula	C₇H₁₅NO₂
MW	145.2
InChIKey	TVZNFYXAPXOARC-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	25
Number_Heavy_Atoms	10
Number_Rings	0
Number_Bonds	24
Rotat_Bonds	5
Unbranched_Chain	4
Chiral_Centers	1
ONatoms	3
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	1.15
logP	1.3772
PSA	52.32
MR	39.7554
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-104.95522
PM7_Total_Energy_ev	-1839.68731
PM7_Electronic_Energy_ev	-9626.66057
PM7_Dipole_Debye	2.27369
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.105
PM7_LUMO_Energy_ev	0.692
PM7_COSMO_Area_square_ang	198.31
PM7_COSMO_Volue_cubic_ang	199.57
PM7_Electron_Affinity_ev	-0.692
PM7_Ionization_Energy_ev	10.105
PM7_Energy_Gap_ev	10.797
PM7_Global_Hardness_ev	5.3985
PM7_Global_Softness_ev	0.1852366398073539
PM7_Chemical_Potential_ev	-4.7065
PM7_Electronigativity_ev	4.7065
PM7_Back_Donation_Energy_ev	-1.349625
PM7_Electrophilicity_ev	2.0516015791423543
OPENEYE_Name	methyl (2~{S})-2-aminohexanoate
SMILES	C(=O)(C(CCCC)N)OC
Canonical_SMILES	CCCC[C@@H](C(=O)OC)N
InChI	1/C7H15NO2/c1-3-4-5-6(8)7(9)10-2/h6H,3-5,8H2,1-2H3
InChI_3D	1S/C7H15NO2/c1-3-4-5-6(8)7(9)10-2/h6H,3-5,8H2,1-2H3/t6-/m0/s1
AuxInfo	1/0/N:2,3,4,5,6,7,1,8,9,10/rA:25cCCCCCCCNOOHHHHHHHHHHHHHHH/rB:;;s2;s4;s5;s1s6;s7;d1;s1s3;s2;s2;s2;s3;s3;s3;s4;s4;s5;s5;s6;s6;s7;s8;s8;/rC:;-2.5,-4.3301,0;0,1.7321,0;-2,-3.4641,0;-1.5,-2.5981,0;-1,-1.7321,0;-.5,-.866,0;.366,-1.366,0;1,0,0;-.5,.866,0;-2.933,-4.0801,0;-2.067,-4.5801,0;-2.75,-4.7631,0;-.433,1.9821,0;.433,1.4821,0;.25,2.1651,0;-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;-.567,-1.9821,0;-.933,-.616,0;.799,-1.116,0;.366,-1.866,0;
Duplicates	ChEBI184043_s0_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184043_s0_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184043_s0_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184043_s0_p0.sdf