CompChem-Database: compound details

CompChem-Database: details for selected entry

DB01837_p7 (2076)

Formula C₅H₉NO₄

MW 147.13

InChIKey VZXPDPZARILFQX-BRMMOCHJNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 20

Number_Heavy_Atoms 10

Number_Rings 0

Number_Bonds 19

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 5

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -3.49

logP -1.7554

PSA 91.24

MR 33.1709

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -163.09096

PM7_Total_Energy_ev -2102.94403

PM7_Electronic_Energy_ev -9686.21455

PM7_Dipole_Debye 10.93162

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.522

PM7_LUMO_Energy_ev -0.364

PM7_COSMO_Area_square_ang 170

PM7_COSMO_Volue_cubic_ang 165.51

PM7_Electron_Affinity_ev 0.364

PM7_Ionization_Energy_ev 9.522

PM7_Energy_Gap_ev 9.158

PM7_Global_Hardness_ev 4.579

PM7_Global_Softness_ev 0.21838829438742083

PM7_Chemical_Potential_ev -4.943

PM7_Electronigativity_ev 4.943

PM7_Back_Donation_Energy_ev -1.14475

PM7_Electrophilicity_ev 2.6679677877265777

OPENEYE_Name (2~{S})-3-acetoxy-2-azaniumyl-propanoate

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

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

InChI 1/C5H9NO4/c1-3(7)10-2-4(6)5(8)9/h4H,2,6H2,1H3,(H,8,9)/f/h6H

InChI_3D 1S/C5H9NO4/c1-3(7)10-2-4(6)5(8)9/h4H,2,6H2,1H3,(H,8,9)/p+1/t4-/m0/s1

AuxInfo 1/1/N:3,4,1,5,2,6,7,8,9,10/E:(8,9)/F:m/E:m/rA:19cCCCCCN+OOO-OHHHHHHHHH/rB:;s1;;s2s4;s5;d1;d2;s2;s1s4;s3;s3;s3;s4;s4;s5;s6;s6;s6;/rC:;-.366,3.0981,0;-.5,-.866,0;0,1.7321,0;-.866,2.2321,0;-1.7321,2.7321,0;1,0,0;.634,3.0981,0;-.866,3.9641,0;-.5,.866,0;-.067,-1.116,0;-.933,-.616,0;-.75,-1.299,0;.25,2.1651,0;.433,1.4821,0;-1.116,1.799,0;-1.9821,2.299,0;-1.4821,3.1651,0;-2.1651,2.9821,0;

Duplicates DB01837_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01837_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01837_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01837_p7.sdf

Formula	C₅H₉NO₄
MW	147.13
InChIKey	VZXPDPZARILFQX-BRMMOCHJNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	20
Number_Heavy_Atoms	10
Number_Rings	0
Number_Bonds	19
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	5
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-3.49
logP	-1.7554
PSA	91.24
MR	33.1709
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-163.09096
PM7_Total_Energy_ev	-2102.94403
PM7_Electronic_Energy_ev	-9686.21455
PM7_Dipole_Debye	10.93162
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.522
PM7_LUMO_Energy_ev	-0.364
PM7_COSMO_Area_square_ang	170
PM7_COSMO_Volue_cubic_ang	165.51
PM7_Electron_Affinity_ev	0.364
PM7_Ionization_Energy_ev	9.522
PM7_Energy_Gap_ev	9.158
PM7_Global_Hardness_ev	4.579
PM7_Global_Softness_ev	0.21838829438742083
PM7_Chemical_Potential_ev	-4.943
PM7_Electronigativity_ev	4.943
PM7_Back_Donation_Energy_ev	-1.14475
PM7_Electrophilicity_ev	2.6679677877265777
OPENEYE_Name	(2~{S})-3-acetoxy-2-azaniumyl-propanoate
SMILES	C(=O)(C)OCC(C(=O)[O-])[NH3+]
Canonical_SMILES	CC(=O)OC[C@@H](C(=O)O)[NH3+]
InChI	1/C5H9NO4/c1-3(7)10-2-4(6)5(8)9/h4H,2,6H2,1H3,(H,8,9)/f/h6H
InChI_3D	1S/C5H9NO4/c1-3(7)10-2-4(6)5(8)9/h4H,2,6H2,1H3,(H,8,9)/p+1/t4-/m0/s1
AuxInfo	1/1/N:3,4,1,5,2,6,7,8,9,10/E:(8,9)/F:m/E:m/rA:19cCCCCCN+OOO-OHHHHHHHHH/rB:;s1;;s2s4;s5;d1;d2;s2;s1s4;s3;s3;s3;s4;s4;s5;s6;s6;s6;/rC:;-.366,3.0981,0;-.5,-.866,0;0,1.7321,0;-.866,2.2321,0;-1.7321,2.7321,0;1,0,0;.634,3.0981,0;-.866,3.9641,0;-.5,.866,0;-.067,-1.116,0;-.933,-.616,0;-.75,-1.299,0;.25,2.1651,0;.433,1.4821,0;-1.116,1.799,0;-1.9821,2.299,0;-1.4821,3.1651,0;-2.1651,2.9821,0;
Duplicates	DB01837_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01837_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01837_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01837_p7.sdf