CompChem-Database: compound details

CompChem-Database: details for selected entry

DB00156_p7 (70)

Formula C₄H₉NO₃

MW 119.12

InChIKey AYFVYJQAPQTCCC-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 4

Unbranched_Chain 1

Chiral_Centers 2

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 -3.32

logP -1.9377

PSA 85.17

MR 28.2407

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -121.68214

PM7_Total_Energy_ev -1684.63043

PM7_Electronic_Energy_ev -7258.48237

PM7_Dipole_Debye 9.90845

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.462

PM7_LUMO_Energy_ev 0.509

PM7_COSMO_Area_square_ang 146.25

PM7_COSMO_Volue_cubic_ang 141.28

PM7_Electron_Affinity_ev -0.509

PM7_Ionization_Energy_ev 9.462

PM7_Energy_Gap_ev 9.971

PM7_Global_Hardness_ev 4.9855

PM7_Global_Softness_ev 0.20058168689198677

PM7_Chemical_Potential_ev -4.4765

PM7_Electronigativity_ev 4.4765

PM7_Back_Donation_Energy_ev -1.246375

PM7_Electrophilicity_ev 2.009733452010831

OPENEYE_Name (2~{S},3~{R})-2-azaniumyl-3-hydroxy-butanoate

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

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

InChI 1/C4H9NO3/c1-2(6)3(5)4(7)8/h2-3,6H,5H2,1H3,(H,7,8)/f/h5H

InChI_3D 1S/C4H9NO3/c1-2(6)3(5)4(7)8/h2-3,6H,5H2,1H3,(H,7,8)/p+1/t2-,3+/m1/s1

AuxInfo 1/1/N:2,4,3,1,5,8,6,7/E:(7,8)/F:m/E:m/rA:17cCCCCN+OO-OHHHHHHHHH/rB:;s1;s2s3;s3;d1;s1;s4;s2;s2;s2;s3;s4;s5;s5;s8;s5;/rC:;1.2321,-1.866,0;-.5,-.866,0;.366,-1.366,0;-1.366,-.366,0;1,0,0;-.5,.866,0;-.134,-2.2321,0;.9821,-2.299,0;1.4821,-1.433,0;1.6651,-2.116,0;-.75,-1.299,0;.616,-.933,0;-1.616,-.799,0;-1.116,.067,0;.116,-2.6651,0;-1.799,-.116,0;

Duplicates DB00156_p7;DB03700_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/DB00156_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/DB00156_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/DB00156_p7.sdf

Formula	C₄H₉NO₃
MW	119.12
InChIKey	AYFVYJQAPQTCCC-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	4
Unbranched_Chain	1
Chiral_Centers	2
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	-3.32
logP	-1.9377
PSA	85.17
MR	28.2407
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-121.68214
PM7_Total_Energy_ev	-1684.63043
PM7_Electronic_Energy_ev	-7258.48237
PM7_Dipole_Debye	9.90845
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.462
PM7_LUMO_Energy_ev	0.509
PM7_COSMO_Area_square_ang	146.25
PM7_COSMO_Volue_cubic_ang	141.28
PM7_Electron_Affinity_ev	-0.509
PM7_Ionization_Energy_ev	9.462
PM7_Energy_Gap_ev	9.971
PM7_Global_Hardness_ev	4.9855
PM7_Global_Softness_ev	0.20058168689198677
PM7_Chemical_Potential_ev	-4.4765
PM7_Electronigativity_ev	4.4765
PM7_Back_Donation_Energy_ev	-1.246375
PM7_Electrophilicity_ev	2.009733452010831
OPENEYE_Name	(2~{S},3~{R})-2-azaniumyl-3-hydroxy-butanoate
SMILES	C(=O)(C(C(C)O)[NH3+])[O-]
Canonical_SMILES	C[C@H]([C@@H](C(=O)O)[NH3+])O
InChI	1/C4H9NO3/c1-2(6)3(5)4(7)8/h2-3,6H,5H2,1H3,(H,7,8)/f/h5H
InChI_3D	1S/C4H9NO3/c1-2(6)3(5)4(7)8/h2-3,6H,5H2,1H3,(H,7,8)/p+1/t2-,3+/m1/s1
AuxInfo	1/1/N:2,4,3,1,5,8,6,7/E:(7,8)/F:m/E:m/rA:17cCCCCN+OO-OHHHHHHHHH/rB:;s1;s2s3;s3;d1;s1;s4;s2;s2;s2;s3;s4;s5;s5;s8;s5;/rC:;1.2321,-1.866,0;-.5,-.866,0;.366,-1.366,0;-1.366,-.366,0;1,0,0;-.5,.866,0;-.134,-2.2321,0;.9821,-2.299,0;1.4821,-1.433,0;1.6651,-2.116,0;-.75,-1.299,0;.616,-.933,0;-1.616,-.799,0;-1.116,.067,0;.116,-2.6651,0;-1.799,-.116,0;
Duplicates	DB00156_p7;DB03700_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/DB00156_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/DB00156_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/DB00156_p7.sdf