CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI44075_p0 (13321)

Formula C₇H₁₅NO₂

MW 145.2

InChIKey QVDXUKJJGUSGLS-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 4

Unbranched_Chain 2

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 0.91

logP 1.2331

PSA 52.32

MR 39.7554

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -105.30209

PM7_Total_Energy_ev -1839.70123

PM7_Electronic_Energy_ev -9658.99736

PM7_Dipole_Debye 2.21461

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.057

PM7_LUMO_Energy_ev 0.654

PM7_COSMO_Area_square_ang 197.49

PM7_COSMO_Volue_cubic_ang 201.14

PM7_Electron_Affinity_ev -0.654

PM7_Ionization_Energy_ev 10.057

PM7_Energy_Gap_ev 10.711

PM7_Global_Hardness_ev 5.3555

PM7_Global_Softness_ev 0.18672392867145926

PM7_Chemical_Potential_ev -4.7015

PM7_Electronigativity_ev 4.7015

PM7_Back_Donation_Energy_ev -1.338875

PM7_Electrophilicity_ev 2.063682405937821

OPENEYE_Name methyl (2~{S})-2-amino-4-methyl-pentanoate

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

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

InChI 1/C7H15NO2/c1-5(2)4-6(8)7(9)10-3/h5-6H,4,8H2,1-3H3

InChI_3D 1S/C7H15NO2/c1-5(2)4-6(8)7(9)10-3/h5-6H,4,8H2,1-3H3/t6-/m0/s1

AuxInfo 1/0/N:2,3,4,5,7,6,1,8,9,10/E:(1,2)/rA:25cCCCCCCCNOOHHHHHHHHHHHHHHH/rB:;;;;s1s5;s2s3s5;s6;d1;s1s4;s2;s2;s2;s3;s3;s3;s4;s4;s4;s5;s5;s6;s7;s8;s8;/rC:;-2.366,-2.0981,0;-2,-3.4641,0;0,1.7321,0;-1,-1.7321,0;-.5,-.866,0;-1.5,-2.5981,0;.366,-1.366,0;1,0,0;-.5,.866,0;-2.116,-1.6651,0;-2.616,-2.5311,0;-2.799,-1.8481,0;-2.433,-3.2141,0;-1.567,-3.7141,0;-2.25,-3.8971,0;-.433,1.9821,0;.433,1.4821,0;.25,2.1651,0;-1.433,-1.4821,0;-.567,-1.9821,0;-.933,-.616,0;-1.067,-2.8481,0;.799,-1.116,0;.366,-1.866,0;

Duplicates ChEBI44075_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000044000-0000044249/ChEBI44075_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000044000-0000044249/ChEBI44075_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000044000-0000044249/ChEBI44075_p0.sdf

Formula	C₇H₁₅NO₂
MW	145.2
InChIKey	QVDXUKJJGUSGLS-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	4
Unbranched_Chain	2
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	0.91
logP	1.2331
PSA	52.32
MR	39.7554
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-105.30209
PM7_Total_Energy_ev	-1839.70123
PM7_Electronic_Energy_ev	-9658.99736
PM7_Dipole_Debye	2.21461
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.057
PM7_LUMO_Energy_ev	0.654
PM7_COSMO_Area_square_ang	197.49
PM7_COSMO_Volue_cubic_ang	201.14
PM7_Electron_Affinity_ev	-0.654
PM7_Ionization_Energy_ev	10.057
PM7_Energy_Gap_ev	10.711
PM7_Global_Hardness_ev	5.3555
PM7_Global_Softness_ev	0.18672392867145926
PM7_Chemical_Potential_ev	-4.7015
PM7_Electronigativity_ev	4.7015
PM7_Back_Donation_Energy_ev	-1.338875
PM7_Electrophilicity_ev	2.063682405937821
OPENEYE_Name	methyl (2~{S})-2-amino-4-methyl-pentanoate
SMILES	C(=O)(C(CC(C)C)N)OC
Canonical_SMILES	COC(=O)[C@H](CC(C)C)N
InChI	1/C7H15NO2/c1-5(2)4-6(8)7(9)10-3/h5-6H,4,8H2,1-3H3
InChI_3D	1S/C7H15NO2/c1-5(2)4-6(8)7(9)10-3/h5-6H,4,8H2,1-3H3/t6-/m0/s1
AuxInfo	1/0/N:2,3,4,5,7,6,1,8,9,10/E:(1,2)/rA:25cCCCCCCCNOOHHHHHHHHHHHHHHH/rB:;;;;s1s5;s2s3s5;s6;d1;s1s4;s2;s2;s2;s3;s3;s3;s4;s4;s4;s5;s5;s6;s7;s8;s8;/rC:;-2.366,-2.0981,0;-2,-3.4641,0;0,1.7321,0;-1,-1.7321,0;-.5,-.866,0;-1.5,-2.5981,0;.366,-1.366,0;1,0,0;-.5,.866,0;-2.116,-1.6651,0;-2.616,-2.5311,0;-2.799,-1.8481,0;-2.433,-3.2141,0;-1.567,-3.7141,0;-2.25,-3.8971,0;-.433,1.9821,0;.433,1.4821,0;.25,2.1651,0;-1.433,-1.4821,0;-.567,-1.9821,0;-.933,-.616,0;-1.067,-2.8481,0;.799,-1.116,0;.366,-1.866,0;
Duplicates	ChEBI44075_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000044000-0000044249/ChEBI44075_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000044000-0000044249/ChEBI44075_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000044000-0000044249/ChEBI44075_p0.sdf