CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI43858_p7 (13287)

Formula C₄H₇NO₂

MW 101.1

InChIKey RQVLGLPAZTUBKX-JSWHHWTPNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 15

Number_Heavy_Atoms 7

Number_Rings 0

Number_Bonds 14

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 3

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP -2.47

logP -1.1325

PSA 64.94

MR 26.6049

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -46.42598

PM7_Total_Energy_ev -1361.24251

PM7_Electronic_Energy_ev -5313.04404

PM7_Dipole_Debye 10.69152

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.539

PM7_LUMO_Energy_ev -0.069

PM7_COSMO_Area_square_ang 135.51

PM7_COSMO_Volue_cubic_ang 125.72

PM7_Electron_Affinity_ev 0.069

PM7_Ionization_Energy_ev 9.539

PM7_Energy_Gap_ev 9.47

PM7_Global_Hardness_ev 4.735

PM7_Global_Softness_ev 0.21119324181626187

PM7_Chemical_Potential_ev -4.804

PM7_Electronigativity_ev 4.804

PM7_Back_Donation_Energy_ev -1.18375

PM7_Electrophilicity_ev 2.4370027455121437

OPENEYE_Name (2~{S})-2-azaniumylbut-3-enoate

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

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

InChI 1/C4H7NO2/c1-2-3(5)4(6)7/h2-3H,1,5H2,(H,6,7)/f/h5H

InChI_3D 1S/C4H7NO2/c1-2-3(5)4(6)7/h2-3H,1,5H2,(H,6,7)/p+1/t3-/m0/s1

AuxInfo 1/1/N:1,2,4,3,5,6,7/E:(6,7)/F:m/E:m/rA:14cCCCCN+OO-HHHHHHH/rB:d1;;s2s3;s4;d3;s3;s1;s1;s2;s4;s5;s5;s5;/rC:;1,0,0;2.366,.366,0;1.5,.866,0;2,1.7321,0;3.2321,.866,0;2.366,-.634,0;-.25,-.433,0;-.25,.433,0;1.25,-.433,0;1.067,1.116,0;2.433,1.4821,0;1.567,1.9821,0;2.25,2.1651,0;

Duplicates ChEBI43858_p7;ChEBI134467;ChEBI194385_s0_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000043750-0000043999/ChEBI43858_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000043750-0000043999/ChEBI43858_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000043750-0000043999/ChEBI43858_p7.sdf

Formula	C₄H₇NO₂
MW	101.1
InChIKey	RQVLGLPAZTUBKX-JSWHHWTPNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	15
Number_Heavy_Atoms	7
Number_Rings	0
Number_Bonds	14
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	3
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	-2.47
logP	-1.1325
PSA	64.94
MR	26.6049
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-46.42598
PM7_Total_Energy_ev	-1361.24251
PM7_Electronic_Energy_ev	-5313.04404
PM7_Dipole_Debye	10.69152
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.539
PM7_LUMO_Energy_ev	-0.069
PM7_COSMO_Area_square_ang	135.51
PM7_COSMO_Volue_cubic_ang	125.72
PM7_Electron_Affinity_ev	0.069
PM7_Ionization_Energy_ev	9.539
PM7_Energy_Gap_ev	9.47
PM7_Global_Hardness_ev	4.735
PM7_Global_Softness_ev	0.21119324181626187
PM7_Chemical_Potential_ev	-4.804
PM7_Electronigativity_ev	4.804
PM7_Back_Donation_Energy_ev	-1.18375
PM7_Electrophilicity_ev	2.4370027455121437
OPENEYE_Name	(2~{S})-2-azaniumylbut-3-enoate
SMILES	C=CC(C(=O)[O-])[NH3+]
Canonical_SMILES	OC(=O)[C@@H]([NH3+])C=C
InChI	1/C4H7NO2/c1-2-3(5)4(6)7/h2-3H,1,5H2,(H,6,7)/f/h5H
InChI_3D	1S/C4H7NO2/c1-2-3(5)4(6)7/h2-3H,1,5H2,(H,6,7)/p+1/t3-/m0/s1
AuxInfo	1/1/N:1,2,4,3,5,6,7/E:(6,7)/F:m/E:m/rA:14cCCCCN+OO-HHHHHHH/rB:d1;;s2s3;s4;d3;s3;s1;s1;s2;s4;s5;s5;s5;/rC:;1,0,0;2.366,.366,0;1.5,.866,0;2,1.7321,0;3.2321,.866,0;2.366,-.634,0;-.25,-.433,0;-.25,.433,0;1.25,-.433,0;1.067,1.116,0;2.433,1.4821,0;1.567,1.9821,0;2.25,2.1651,0;
Duplicates	ChEBI43858_p7;ChEBI134467;ChEBI194385_s0_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000043750-0000043999/ChEBI43858_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000043750-0000043999/ChEBI43858_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000043750-0000043999/ChEBI43858_p7.sdf