CompChem-Database: compound details

CompChem-Database: details for selected entry

DB01898_p7 (2134)

Formula C₆H₁₀NO₄

MW 160.15

InChIKey FHJNAFIJPFGZRI-HGAYUNQONA-M

Entry_Date 2023-09-01

Net_Charge -1

Number_Atoms 23

Number_Heavy_Atoms 11

Number_Rings 0

Number_Bonds 22

Rotat_Bonds 6

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 5

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -2.81

logP -1.2077

PSA 102.24

MR 38.4647

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -224.69409

PM7_Total_Energy_ev -2242.00854

PM7_Electronic_Energy_ev -11083.32926

PM7_Dipole_Debye 7.68913

PM7_Point_Group C1

PM7_HOMO_Energy_ev -5.814

PM7_LUMO_Energy_ev 4.994

PM7_COSMO_Area_square_ang 177.72

PM7_COSMO_Volue_cubic_ang 185.15

PM7_Electron_Affinity_ev -4.994

PM7_Ionization_Energy_ev 5.814

PM7_Energy_Gap_ev 10.808

PM7_Global_Hardness_ev 5.404

PM7_Global_Softness_ev 0.1850481125092524

PM7_Chemical_Potential_ev -0.41

PM7_Electronigativity_ev 0.41

PM7_Back_Donation_Energy_ev -1.351

PM7_Electrophilicity_ev 0.015553293856402665

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

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

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

InChI 1/C6H11NO4/c1-3(2-4(8)9)5(7)6(10)11/h3,5H,2,7H2,1H3,(H,8,9)(H,10,11)/p-1/fC6H10NO4/h7H/q-1

InChI_3D 1S/C6H11NO4/c1-3(2-4(8)9)5(7)6(10)11/h3,5H,2,7H2,1H3,(H,8,9)(H,10,11)/p+1/t3-,5-/m0/s1

AuxInfo 1/1/N:3,4,6,1,5,2,7,8,10,9,11/E:(8,9)(10,11)/F:m/E:m/rA:21cCCCCCCN+OOO-O-HHHHHHHHHH/rB:;;s1;s2;s3s4s5;s5;d1;d2;s1;s2;s3;s3;s3;s4;s4;s5;s6;s7;s7;s7;/rC:;-2.366,-2.0981,0;-.134,-2.2321,0;-.5,-.866,0;-1.5,-2.5981,0;-1,-1.7321,0;-2,-3.4641,0;1,0,0;-2.366,-1.0981,0;-.5,.866,0;-3.2321,-2.5981,0;-.384,-2.6651,0;.116,-1.799,0;.299,-2.4821,0;-.933,-.616,0;-.067,-1.116,0;-1.067,-2.8481,0;-1.433,-1.4821,0;-1.567,-3.7141,0;-2.433,-3.2141,0;-2.25,-3.8971,0;

Duplicates DB01898_p7;DB03810_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01898_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01898_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01898_p7.sdf

Formula	C₆H₁₀NO₄
MW	160.15
InChIKey	FHJNAFIJPFGZRI-HGAYUNQONA-M
Entry_Date	2023-09-01
Net_Charge	-1
Number_Atoms	23
Number_Heavy_Atoms	11
Number_Rings	0
Number_Bonds	22
Rotat_Bonds	6
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	5
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-2.81
logP	-1.2077
PSA	102.24
MR	38.4647
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-224.69409
PM7_Total_Energy_ev	-2242.00854
PM7_Electronic_Energy_ev	-11083.32926
PM7_Dipole_Debye	7.68913
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-5.814
PM7_LUMO_Energy_ev	4.994
PM7_COSMO_Area_square_ang	177.72
PM7_COSMO_Volue_cubic_ang	185.15
PM7_Electron_Affinity_ev	-4.994
PM7_Ionization_Energy_ev	5.814
PM7_Energy_Gap_ev	10.808
PM7_Global_Hardness_ev	5.404
PM7_Global_Softness_ev	0.1850481125092524
PM7_Chemical_Potential_ev	-0.41
PM7_Electronigativity_ev	0.41
PM7_Back_Donation_Energy_ev	-1.351
PM7_Electrophilicity_ev	0.015553293856402665
OPENEYE_Name	(2~{S},3~{S})-2-azaniumyl-3-methyl-pentanedioate
SMILES	C(=O)(CC(C)C(C(=O)[O-])[NH3+])[O-]
Canonical_SMILES	OC(=O)C[C@@H]([C@@H](C(=O)O)[NH3+])C
InChI	1/C6H11NO4/c1-3(2-4(8)9)5(7)6(10)11/h3,5H,2,7H2,1H3,(H,8,9)(H,10,11)/p-1/fC6H10NO4/h7H/q-1
InChI_3D	1S/C6H11NO4/c1-3(2-4(8)9)5(7)6(10)11/h3,5H,2,7H2,1H3,(H,8,9)(H,10,11)/p+1/t3-,5-/m0/s1
AuxInfo	1/1/N:3,4,6,1,5,2,7,8,10,9,11/E:(8,9)(10,11)/F:m/E:m/rA:21cCCCCCCN+OOO-O-HHHHHHHHHH/rB:;;s1;s2;s3s4s5;s5;d1;d2;s1;s2;s3;s3;s3;s4;s4;s5;s6;s7;s7;s7;/rC:;-2.366,-2.0981,0;-.134,-2.2321,0;-.5,-.866,0;-1.5,-2.5981,0;-1,-1.7321,0;-2,-3.4641,0;1,0,0;-2.366,-1.0981,0;-.5,.866,0;-3.2321,-2.5981,0;-.384,-2.6651,0;.116,-1.799,0;.299,-2.4821,0;-.933,-.616,0;-.067,-1.116,0;-1.067,-2.8481,0;-1.433,-1.4821,0;-1.567,-3.7141,0;-2.433,-3.2141,0;-2.25,-3.8971,0;
Duplicates	DB01898_p7;DB03810_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01898_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01898_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01898_p7.sdf