CompChem-Database: compound details

CompChem-Database: details for selected entry

DB03191_p7 (3463)

Formula C₅H₉NO₃

MW 131.13

InChIKey HKPCHCJYQVJLIZ-BRMMOCHJNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 19

Number_Heavy_Atoms 9

Number_Rings 1

Number_Bonds 19

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 4

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP -3.39

logP -1.5296

PSA 77.47

MR 30.8569

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -75.75167

PM7_Total_Energy_ev -1805.75342

PM7_Electronic_Energy_ev -8040.46957

PM7_Dipole_Debye 10.11434

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.609

PM7_LUMO_Energy_ev 0.292

PM7_COSMO_Area_square_ang 159.78

PM7_COSMO_Volue_cubic_ang 156.07

PM7_Electron_Affinity_ev -0.292

PM7_Ionization_Energy_ev 9.609

PM7_Energy_Gap_ev 9.901

PM7_Global_Hardness_ev 4.9505

PM7_Global_Softness_ev 0.201999798000202

PM7_Chemical_Potential_ev -4.6585

PM7_Electronigativity_ev 4.6585

PM7_Back_Donation_Energy_ev -1.237625

PM7_Electrophilicity_ev 2.1918616553883448

OPENEYE_Name (2~{S})-2-azaniumyl-3-[(2~{S})-oxiran-2-yl]propanoate

SMILES C(=O)(C(CC1CO1)[NH3+])[O-]

Canonical_SMILES OC(=O)[C@@H]([NH3+])C[C@H]1CO1

InChI 1/C5H9NO3/c6-4(5(7)8)1-3-2-9-3/h3-4H,1-2,6H2,(H,7,8)/f/h6H

InChI_3D 1S/C5H9NO3/c6-4(5(7)8)1-3-2-9-3/h3-4H,1-2,6H2,(H,7,8)/p+1/t3-,4-/m0/s1

AuxInfo 1/1/N:4,2,3,5,1,6,7,9,8/E:(7,8)/F:m/E:m/rA:18cCCCCCN+OOO-HHHHHHHHH/rB:;s2;s3;s1s4;s5;d1;s2s3;s1;s2;s2;s3;s4;s4;s5;s6;s6;s6;/rC:3.2212,-.2573,0;;1,0,0;1.9399,.3413,0;2.8799,.6827,0;3.8198,1.024,0;2.5779,-1.0228,0;.5,.8682,0;4.2059,-.4316,0;-.0866,-.4924,0;-.47,.1707,0;1.0866,-.4924,0;1.7693,.8113,0;2.1106,-.1286,0;2.7092,1.1527,0;3.6491,1.494,0;3.9905,.5541,0;4.2898,1.1947,0;

Duplicates DB03191_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03191_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03191_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03191_p7.sdf

Formula	C₅H₉NO₃
MW	131.13
InChIKey	HKPCHCJYQVJLIZ-BRMMOCHJNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	19
Number_Heavy_Atoms	9
Number_Rings	1
Number_Bonds	19
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	4
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	-3.39
logP	-1.5296
PSA	77.47
MR	30.8569
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-75.75167
PM7_Total_Energy_ev	-1805.75342
PM7_Electronic_Energy_ev	-8040.46957
PM7_Dipole_Debye	10.11434
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.609
PM7_LUMO_Energy_ev	0.292
PM7_COSMO_Area_square_ang	159.78
PM7_COSMO_Volue_cubic_ang	156.07
PM7_Electron_Affinity_ev	-0.292
PM7_Ionization_Energy_ev	9.609
PM7_Energy_Gap_ev	9.901
PM7_Global_Hardness_ev	4.9505
PM7_Global_Softness_ev	0.201999798000202
PM7_Chemical_Potential_ev	-4.6585
PM7_Electronigativity_ev	4.6585
PM7_Back_Donation_Energy_ev	-1.237625
PM7_Electrophilicity_ev	2.1918616553883448
OPENEYE_Name	(2~{S})-2-azaniumyl-3-[(2~{S})-oxiran-2-yl]propanoate
SMILES	C(=O)(C(CC1CO1)[NH3+])[O-]
Canonical_SMILES	OC(=O)[C@@H]([NH3+])C[C@H]1CO1
InChI	1/C5H9NO3/c6-4(5(7)8)1-3-2-9-3/h3-4H,1-2,6H2,(H,7,8)/f/h6H
InChI_3D	1S/C5H9NO3/c6-4(5(7)8)1-3-2-9-3/h3-4H,1-2,6H2,(H,7,8)/p+1/t3-,4-/m0/s1
AuxInfo	1/1/N:4,2,3,5,1,6,7,9,8/E:(7,8)/F:m/E:m/rA:18cCCCCCN+OOO-HHHHHHHHH/rB:;s2;s3;s1s4;s5;d1;s2s3;s1;s2;s2;s3;s4;s4;s5;s6;s6;s6;/rC:3.2212,-.2573,0;;1,0,0;1.9399,.3413,0;2.8799,.6827,0;3.8198,1.024,0;2.5779,-1.0228,0;.5,.8682,0;4.2059,-.4316,0;-.0866,-.4924,0;-.47,.1707,0;1.0866,-.4924,0;1.7693,.8113,0;2.1106,-.1286,0;2.7092,1.1527,0;3.6491,1.494,0;3.9905,.5541,0;4.2898,1.1947,0;
Duplicates	DB03191_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03191_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03191_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03191_p7.sdf