CompChem-Database: compound details

CompChem-Database: details for selected entry

DB03915_p0_t1 (4211)

Formula C₄H₇NO₃

MW 117.1

InChIKey VACMTKGMNYPSRC-JSWHHWTPNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 16

Number_Heavy_Atoms 8

Number_Rings 0

Number_Bonds 15

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 4

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP -2.81

logP -0.8976

PSA 85.17

MR 28.1767

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -105.28743

PM7_Total_Energy_ev -1657.17716

PM7_Electronic_Energy_ev -6753.53491

PM7_Dipole_Debye 11.81483

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.662

PM7_LUMO_Energy_ev -0.155

PM7_COSMO_Area_square_ang 141.6

PM7_COSMO_Volue_cubic_ang 131.84

PM7_Electron_Affinity_ev 0.155

PM7_Ionization_Energy_ev 9.662

PM7_Energy_Gap_ev 9.507

PM7_Global_Hardness_ev 4.7535

PM7_Global_Softness_ev 0.2103713053539497

PM7_Chemical_Potential_ev -4.9085

PM7_Electronigativity_ev 4.9085

PM7_Back_Donation_Energy_ev -1.188375

PM7_Electrophilicity_ev 2.5342770853055643

OPENEYE_Name (~{E})-2-azaniumyl-3-hydroxy-but-2-enoate

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

Canonical_SMILES [NH3+]/C(=C(/O)C)/C(=O)O

InChI 1/C4H7NO3/c1-2(6)3(5)4(7)8/h6H,5H2,1H3,(H,7,8)/f/h5H

InChI_3D 1S/C4H7NO3/c1-2(6)3(5)4(7)8/h6H,5H2,1H3,(H,7,8)/p+1/b3-2+

AuxInfo 1/1/N:4,2,1,3,5,8,6,7/E:(7,8)/F:m/E:m/rA:15nCCCCN+O-OOHHHHHHH/rB:w1;s1;s2;s1;s3;d3;s2;s4;s4;s4;s5;s5;s5;s8;/rC:;1,0,0;-.5,-.866,0;1.5,.866,0;-.5,.866,0;0,-1.7321,0;-1.5,-.866,0;1.5,-.866,0;1.933,.616,0;1.067,1.116,0;1.75,1.299,0;-.933,.616,0;-.75,1.299,0;-.067,1.116,0;1.25,-1.299,0;

Duplicates DB03915_p0_t1;DB03915_p7_t1

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03915_p0_t1.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03915_p0_t1.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03915_p0_t1.sdf

Formula	C₄H₇NO₃
MW	117.1
InChIKey	VACMTKGMNYPSRC-JSWHHWTPNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	16
Number_Heavy_Atoms	8
Number_Rings	0
Number_Bonds	15
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	4
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	-2.81
logP	-0.8976
PSA	85.17
MR	28.1767
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-105.28743
PM7_Total_Energy_ev	-1657.17716
PM7_Electronic_Energy_ev	-6753.53491
PM7_Dipole_Debye	11.81483
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.662
PM7_LUMO_Energy_ev	-0.155
PM7_COSMO_Area_square_ang	141.6
PM7_COSMO_Volue_cubic_ang	131.84
PM7_Electron_Affinity_ev	0.155
PM7_Ionization_Energy_ev	9.662
PM7_Energy_Gap_ev	9.507
PM7_Global_Hardness_ev	4.7535
PM7_Global_Softness_ev	0.2103713053539497
PM7_Chemical_Potential_ev	-4.9085
PM7_Electronigativity_ev	4.9085
PM7_Back_Donation_Energy_ev	-1.188375
PM7_Electrophilicity_ev	2.5342770853055643
OPENEYE_Name	(~{E})-2-azaniumyl-3-hydroxy-but-2-enoate
SMILES	C(=C(C)O)(C(=O)[O-])[NH3+]
Canonical_SMILES	[NH3+]/C(=C(/O)C)/C(=O)O
InChI	1/C4H7NO3/c1-2(6)3(5)4(7)8/h6H,5H2,1H3,(H,7,8)/f/h5H
InChI_3D	1S/C4H7NO3/c1-2(6)3(5)4(7)8/h6H,5H2,1H3,(H,7,8)/p+1/b3-2+
AuxInfo	1/1/N:4,2,1,3,5,8,6,7/E:(7,8)/F:m/E:m/rA:15nCCCCN+O-OOHHHHHHH/rB:w1;s1;s2;s1;s3;d3;s2;s4;s4;s4;s5;s5;s5;s8;/rC:;1,0,0;-.5,-.866,0;1.5,.866,0;-.5,.866,0;0,-1.7321,0;-1.5,-.866,0;1.5,-.866,0;1.933,.616,0;1.067,1.116,0;1.75,1.299,0;-.933,.616,0;-.75,1.299,0;-.067,1.116,0;1.25,-1.299,0;
Duplicates	DB03915_p0_t1;DB03915_p7_t1
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03915_p0_t1.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03915_p0_t1.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03915_p0_t1.sdf