CompChem-Database: compound details

CompChem-Database: details for selected entry

DB04193_p7 (4500)

Formula C₄H₉NO₃

MW 119.12

InChIKey UKAUYVFTDYCKQA-JSWHHWTPNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 18

Number_Heavy_Atoms 8

Number_Rings 0

Number_Bonds 17

Rotat_Bonds 5

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 4

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP -3.7

logP -1.9361

PSA 85.17

MR 28.2407

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -113.78628

PM7_Total_Energy_ev -1684.30782

PM7_Electronic_Energy_ev -7150.69088

PM7_Dipole_Debye 9.30444

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.553

PM7_LUMO_Energy_ev 0.458

PM7_COSMO_Area_square_ang 147.94

PM7_COSMO_Volue_cubic_ang 141.79

PM7_Electron_Affinity_ev -0.458

PM7_Ionization_Energy_ev 9.553

PM7_Energy_Gap_ev 10.011

PM7_Global_Hardness_ev 5.0055

PM7_Global_Softness_ev 0.1997802417340925

PM7_Chemical_Potential_ev -4.5475

PM7_Electronigativity_ev 4.5475

PM7_Back_Donation_Energy_ev -1.251375

PM7_Electrophilicity_ev 2.065703351313555

OPENEYE_Name (2~{S})-2-azaniumyl-4-hydroxy-butanoate

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

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

InChI 1/C4H9NO3/c5-3(1-2-6)4(7)8/h3,6H,1-2,5H2,(H,7,8)/f/h5H

InChI_3D 1S/C4H9NO3/c5-3(1-2-6)4(7)8/h3,6H,1-2,5H2,(H,7,8)/p+1/t3-/m0/s1

AuxInfo 1/1/N:2,3,4,1,5,8,6,7/E:(7,8)/F:m/E:m/rA:17cCCCCN+OO-OHHHHHHHHH/rB:;s2;s1s2;s4;d1;s1;s3;s2;s2;s3;s3;s4;s5;s5;s8;s5;/rC:;.366,-1.366,0;1.2321,-1.866,0;-.5,-.866,0;-1.366,-.366,0;1,0,0;-.5,.866,0;2.0981,-2.366,0;.116,-1.799,0;.616,-.933,0;1.4821,-1.433,0;.9821,-2.299,0;-.75,-1.299,0;-1.616,-.799,0;-1.116,.067,0;2.5311,-2.116,0;-1.799,-.116,0;

Duplicates DB04193_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04193_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04193_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04193_p7.sdf

Formula	C₄H₉NO₃
MW	119.12
InChIKey	UKAUYVFTDYCKQA-JSWHHWTPNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	18
Number_Heavy_Atoms	8
Number_Rings	0
Number_Bonds	17
Rotat_Bonds	5
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	4
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	-3.7
logP	-1.9361
PSA	85.17
MR	28.2407
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-113.78628
PM7_Total_Energy_ev	-1684.30782
PM7_Electronic_Energy_ev	-7150.69088
PM7_Dipole_Debye	9.30444
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.553
PM7_LUMO_Energy_ev	0.458
PM7_COSMO_Area_square_ang	147.94
PM7_COSMO_Volue_cubic_ang	141.79
PM7_Electron_Affinity_ev	-0.458
PM7_Ionization_Energy_ev	9.553
PM7_Energy_Gap_ev	10.011
PM7_Global_Hardness_ev	5.0055
PM7_Global_Softness_ev	0.1997802417340925
PM7_Chemical_Potential_ev	-4.5475
PM7_Electronigativity_ev	4.5475
PM7_Back_Donation_Energy_ev	-1.251375
PM7_Electrophilicity_ev	2.065703351313555
OPENEYE_Name	(2~{S})-2-azaniumyl-4-hydroxy-butanoate
SMILES	C(=O)(C(CCO)[NH3+])[O-]
Canonical_SMILES	OCC[C@@H](C(=O)O)[NH3+]
InChI	1/C4H9NO3/c5-3(1-2-6)4(7)8/h3,6H,1-2,5H2,(H,7,8)/f/h5H
InChI_3D	1S/C4H9NO3/c5-3(1-2-6)4(7)8/h3,6H,1-2,5H2,(H,7,8)/p+1/t3-/m0/s1
AuxInfo	1/1/N:2,3,4,1,5,8,6,7/E:(7,8)/F:m/E:m/rA:17cCCCCN+OO-OHHHHHHHHH/rB:;s2;s1s2;s4;d1;s1;s3;s2;s2;s3;s3;s4;s5;s5;s8;s5;/rC:;.366,-1.366,0;1.2321,-1.866,0;-.5,-.866,0;-1.366,-.366,0;1,0,0;-.5,.866,0;2.0981,-2.366,0;.116,-1.799,0;.616,-.933,0;1.4821,-1.433,0;.9821,-2.299,0;-.75,-1.299,0;-1.616,-.799,0;-1.116,.067,0;2.5311,-2.116,0;-1.799,-.116,0;
Duplicates	DB04193_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04193_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04193_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04193_p7.sdf