CompChem-Database: compound details

CompChem-Database: details for selected entry

DB00167_p7 (84)

Formula C₆H₁₃NO₂

MW 131.17

InChIKey AGPKZVBTJJNPAG-QDQILVOLNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 23

Number_Heavy_Atoms 9

Number_Rings 0

Number_Bonds 22

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 2

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 -1.55

logP -0.2724

PSA 64.94

MR 36.6929

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -84.58659

PM7_Total_Energy_ev -1689.01068

PM7_Electronic_Energy_ev -8413.79272

PM7_Dipole_Debye 10.62338

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.34

PM7_LUMO_Energy_ev 0.632

PM7_COSMO_Area_square_ang 170.59

PM7_COSMO_Volue_cubic_ang 173.77

PM7_Electron_Affinity_ev -0.632

PM7_Ionization_Energy_ev 9.34

PM7_Energy_Gap_ev 9.972

PM7_Global_Hardness_ev 4.986

PM7_Global_Softness_ev 0.20056157240272765

PM7_Chemical_Potential_ev -4.354

PM7_Electronigativity_ev 4.354

PM7_Back_Donation_Energy_ev -1.2465

PM7_Electrophilicity_ev 1.9010545527476936

OPENEYE_Name (2~{S},3~{S})-2-azaniumyl-3-methyl-pentanoate

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

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

InChI 1/C6H13NO2/c1-3-4(2)5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/f/h7H

InChI_3D 1S/C6H13NO2/c1-3-4(2)5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/p+1/t4-,5-/m0/s1

AuxInfo 1/1/N:2,3,4,6,5,1,7,8,9/E:(8,9)/F:m/E:m/rA:22cCCCCCCN+OO-HHHHHHHHHHHHH/rB:;;s2;s1;s3s4s5;s5;d1;s1;s2;s2;s2;s3;s3;s3;s4;s4;s5;s6;s7;s7;s7;/rC:;2.0981,-2.366,0;-.134,-2.2321,0;1.2321,-1.866,0;-.5,-.866,0;.366,-1.366,0;-1.366,-.366,0;1,0,0;-.5,.866,0;2.3481,-1.933,0;1.8481,-2.799,0;2.5311,-2.616,0;-.567,-1.9821,0;.299,-2.4821,0;-.384,-2.6651,0;.9821,-2.299,0;1.4821,-1.433,0;-.75,-1.299,0;.616,-.933,0;-1.616,-.799,0;-1.116,.067,0;-1.799,-.116,0;

Duplicates DB00167_p7;DB01739_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/DB00167_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/DB00167_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/DB00167_p7.sdf

Formula	C₆H₁₃NO₂
MW	131.17
InChIKey	AGPKZVBTJJNPAG-QDQILVOLNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	23
Number_Heavy_Atoms	9
Number_Rings	0
Number_Bonds	22
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	2
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	-1.55
logP	-0.2724
PSA	64.94
MR	36.6929
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-84.58659
PM7_Total_Energy_ev	-1689.01068
PM7_Electronic_Energy_ev	-8413.79272
PM7_Dipole_Debye	10.62338
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.34
PM7_LUMO_Energy_ev	0.632
PM7_COSMO_Area_square_ang	170.59
PM7_COSMO_Volue_cubic_ang	173.77
PM7_Electron_Affinity_ev	-0.632
PM7_Ionization_Energy_ev	9.34
PM7_Energy_Gap_ev	9.972
PM7_Global_Hardness_ev	4.986
PM7_Global_Softness_ev	0.20056157240272765
PM7_Chemical_Potential_ev	-4.354
PM7_Electronigativity_ev	4.354
PM7_Back_Donation_Energy_ev	-1.2465
PM7_Electrophilicity_ev	1.9010545527476936
OPENEYE_Name	(2~{S},3~{S})-2-azaniumyl-3-methyl-pentanoate
SMILES	C(=O)(C(C(C)CC)[NH3+])[O-]
Canonical_SMILES	CC[C@@H]([C@@H](C(=O)O)[NH3+])C
InChI	1/C6H13NO2/c1-3-4(2)5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/f/h7H
InChI_3D	1S/C6H13NO2/c1-3-4(2)5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/p+1/t4-,5-/m0/s1
AuxInfo	1/1/N:2,3,4,6,5,1,7,8,9/E:(8,9)/F:m/E:m/rA:22cCCCCCCN+OO-HHHHHHHHHHHHH/rB:;;s2;s1;s3s4s5;s5;d1;s1;s2;s2;s2;s3;s3;s3;s4;s4;s5;s6;s7;s7;s7;/rC:;2.0981,-2.366,0;-.134,-2.2321,0;1.2321,-1.866,0;-.5,-.866,0;.366,-1.366,0;-1.366,-.366,0;1,0,0;-.5,.866,0;2.3481,-1.933,0;1.8481,-2.799,0;2.5311,-2.616,0;-.567,-1.9821,0;.299,-2.4821,0;-.384,-2.6651,0;.9821,-2.299,0;1.4821,-1.433,0;-.75,-1.299,0;.616,-.933,0;-1.616,-.799,0;-1.116,.067,0;-1.799,-.116,0;
Duplicates	DB00167_p7;DB01739_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/DB00167_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/DB00167_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/DB00167_p7.sdf