CompChem-Database: compound details

CompChem-Database: details for selected entry

DB04063_p7 (4363)

Formula C₇H₁₅NO₂

MW 145.2

InChIKey ARSWQPLPYROOBG-FZOZFQFYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 26

Number_Heavy_Atoms 10

Number_Rings 0

Number_Bonds 25

Rotat_Bonds 4

Unbranched_Chain 1

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 -1.16

logP 0.1177

PSA 64.94

MR 41.5379

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -94.53454

PM7_Total_Energy_ev -1839.17008

PM7_Electronic_Energy_ev -10030.74298

PM7_Dipole_Debye 10.64565

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.211

PM7_LUMO_Energy_ev 0.883

PM7_COSMO_Area_square_ang 184.56

PM7_COSMO_Volue_cubic_ang 197.24

PM7_Electron_Affinity_ev -0.883

PM7_Ionization_Energy_ev 9.211

PM7_Energy_Gap_ev 10.094

PM7_Global_Hardness_ev 5.047

PM7_Global_Softness_ev 0.19813750743015654

PM7_Chemical_Potential_ev -4.164

PM7_Electronigativity_ev 4.164

PM7_Back_Donation_Energy_ev -1.26175

PM7_Electrophilicity_ev 1.7177428175153557

OPENEYE_Name (2~{S})-2-azaniumyl-2,4-dimethyl-pentanoate

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

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

InChI 1/C7H15NO2/c1-5(2)4-7(3,8)6(9)10/h5H,4,8H2,1-3H3,(H,9,10)/f/h8H

InChI_3D 1S/C7H15NO2/c1-5(2)4-7(3,8)6(9)10/h5H,4,8H2,1-3H3,(H,9,10)/p+1/t7-/m0/s1

AuxInfo 1/1/N:2,3,4,5,6,1,7,8,9,10/E:(1,2)(9,10)/F:m/E:m/rA:25cCCCCCCCN+OO-HHHHHHHHHHHHHHH/rB:;;;;s2s3s5;s1s4s5;s7;d1;s1;s2;s2;s2;s3;s3;s3;s4;s4;s4;s5;s5;s6;s8;s8;s8;/rC:;-2.7321,-.7321,0;-3.0981,.634,0;.366,-1.366,0;-1.366,-.366,0;-2.2321,.134,0;-.5,-.866,0;-1,-1.7321,0;1,0,0;-.5,.866,0;-2.299,-.9821,0;-3.1651,-.4821,0;-2.9821,-1.1651,0;-3.3481,.201,0;-2.8481,1.067,0;-3.5311,.884,0;.116,-1.799,0;.616,-.933,0;.799,-1.616,0;-1.116,.067,0;-1.616,-.799,0;-1.9821,.567,0;-.567,-1.9821,0;-1.25,-2.1651,0;-1.433,-1.4821,0;

Duplicates DB04063_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04063_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04063_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04063_p7.sdf

Formula	C₇H₁₅NO₂
MW	145.2
InChIKey	ARSWQPLPYROOBG-FZOZFQFYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	26
Number_Heavy_Atoms	10
Number_Rings	0
Number_Bonds	25
Rotat_Bonds	4
Unbranched_Chain	1
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	-1.16
logP	0.1177
PSA	64.94
MR	41.5379
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-94.53454
PM7_Total_Energy_ev	-1839.17008
PM7_Electronic_Energy_ev	-10030.74298
PM7_Dipole_Debye	10.64565
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.211
PM7_LUMO_Energy_ev	0.883
PM7_COSMO_Area_square_ang	184.56
PM7_COSMO_Volue_cubic_ang	197.24
PM7_Electron_Affinity_ev	-0.883
PM7_Ionization_Energy_ev	9.211
PM7_Energy_Gap_ev	10.094
PM7_Global_Hardness_ev	5.047
PM7_Global_Softness_ev	0.19813750743015654
PM7_Chemical_Potential_ev	-4.164
PM7_Electronigativity_ev	4.164
PM7_Back_Donation_Energy_ev	-1.26175
PM7_Electrophilicity_ev	1.7177428175153557
OPENEYE_Name	(2~{S})-2-azaniumyl-2,4-dimethyl-pentanoate
SMILES	C(=O)(C(C)(CC(C)C)[NH3+])[O-]
Canonical_SMILES	CC(C[C@@](C(=O)O)([NH3+])C)C
InChI	1/C7H15NO2/c1-5(2)4-7(3,8)6(9)10/h5H,4,8H2,1-3H3,(H,9,10)/f/h8H
InChI_3D	1S/C7H15NO2/c1-5(2)4-7(3,8)6(9)10/h5H,4,8H2,1-3H3,(H,9,10)/p+1/t7-/m0/s1
AuxInfo	1/1/N:2,3,4,5,6,1,7,8,9,10/E:(1,2)(9,10)/F:m/E:m/rA:25cCCCCCCCN+OO-HHHHHHHHHHHHHHH/rB:;;;;s2s3s5;s1s4s5;s7;d1;s1;s2;s2;s2;s3;s3;s3;s4;s4;s4;s5;s5;s6;s8;s8;s8;/rC:;-2.7321,-.7321,0;-3.0981,.634,0;.366,-1.366,0;-1.366,-.366,0;-2.2321,.134,0;-.5,-.866,0;-1,-1.7321,0;1,0,0;-.5,.866,0;-2.299,-.9821,0;-3.1651,-.4821,0;-2.9821,-1.1651,0;-3.3481,.201,0;-2.8481,1.067,0;-3.5311,.884,0;.116,-1.799,0;.616,-.933,0;.799,-1.616,0;-1.116,.067,0;-1.616,-.799,0;-1.9821,.567,0;-.567,-1.9821,0;-1.25,-2.1651,0;-1.433,-1.4821,0;
Duplicates	DB04063_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04063_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04063_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04063_p7.sdf