CompChem-Database: compound details

CompChem-Database: details for selected entry

DB03920_p7_t0 (4219)

Formula C₄H₇NO₂

MW 101.1

InChIKey FLEYLGCAQDCGHN-JSWHHWTPNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 15

Number_Heavy_Atoms 7

Number_Rings 0

Number_Bonds 14

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 3

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP -1.96

logP -1.2221

PSA 53.91

MR 26.6992

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -38.70421

PM7_Total_Energy_ev -1360.91348

PM7_Electronic_Energy_ev -5323.93034

PM7_Dipole_Debye 11.88767

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.41

PM7_LUMO_Energy_ev -0.383

PM7_COSMO_Area_square_ang 136.54

PM7_COSMO_Volue_cubic_ang 127.57

PM7_Electron_Affinity_ev 0.383

PM7_Ionization_Energy_ev 9.41

PM7_Energy_Gap_ev 9.027

PM7_Global_Hardness_ev 4.5135

PM7_Global_Softness_ev 0.2215575495735017

PM7_Chemical_Potential_ev -4.8965

PM7_Electronigativity_ev 4.8965

PM7_Back_Donation_Energy_ev -1.128375

PM7_Electrophilicity_ev 2.656000027694694

OPENEYE_Name 2-(methylammonio)prop-2-enoate

SMILES C=C(C(=O)[O-])[NH2+]C

Canonical_SMILES C[NH2+]C(=C)C(=O)O

InChI 1/C4H7NO2/c1-3(5-2)4(6)7/h5H,1H2,2H3,(H,6,7)/f/h5H

InChI_3D 1S/C4H7NO2/c1-3(5-2)4(6)7/h5H,1H2,2H3,(H,6,7)/p+1

AuxInfo 1/1/N:1,4,2,3,5,6,7/E:(6,7)/F:m/E:m/rA:14nCCCCN+OO-HHHHHHH/rB:d1;s2;;s2s4;d3;s3;s1;s1;s4;s4;s4;s5;s5;/rC:;1,0,0;1.5,.866,0;2,-1.7321,0;1.5,-.866,0;2.5,.866,0;1,1.7321,0;-.25,-.433,0;-.25,.433,0;1.567,-1.9821,0;2.433,-1.4821,0;2.25,-2.1651,0;1.067,-1.116,0;1.933,-.616,0;

Duplicates DB03920_p7_t0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03920_p7_t0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03920_p7_t0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03920_p7_t0.sdf

Formula	C₄H₇NO₂
MW	101.1
InChIKey	FLEYLGCAQDCGHN-JSWHHWTPNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	15
Number_Heavy_Atoms	7
Number_Rings	0
Number_Bonds	14
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	3
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	-1.96
logP	-1.2221
PSA	53.91
MR	26.6992
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-38.70421
PM7_Total_Energy_ev	-1360.91348
PM7_Electronic_Energy_ev	-5323.93034
PM7_Dipole_Debye	11.88767
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.41
PM7_LUMO_Energy_ev	-0.383
PM7_COSMO_Area_square_ang	136.54
PM7_COSMO_Volue_cubic_ang	127.57
PM7_Electron_Affinity_ev	0.383
PM7_Ionization_Energy_ev	9.41
PM7_Energy_Gap_ev	9.027
PM7_Global_Hardness_ev	4.5135
PM7_Global_Softness_ev	0.2215575495735017
PM7_Chemical_Potential_ev	-4.8965
PM7_Electronigativity_ev	4.8965
PM7_Back_Donation_Energy_ev	-1.128375
PM7_Electrophilicity_ev	2.656000027694694
OPENEYE_Name	2-(methylammonio)prop-2-enoate
SMILES	C=C(C(=O)[O-])[NH2+]C
Canonical_SMILES	C[NH2+]C(=C)C(=O)O
InChI	1/C4H7NO2/c1-3(5-2)4(6)7/h5H,1H2,2H3,(H,6,7)/f/h5H
InChI_3D	1S/C4H7NO2/c1-3(5-2)4(6)7/h5H,1H2,2H3,(H,6,7)/p+1
AuxInfo	1/1/N:1,4,2,3,5,6,7/E:(6,7)/F:m/E:m/rA:14nCCCCN+OO-HHHHHHH/rB:d1;s2;;s2s4;d3;s3;s1;s1;s4;s4;s4;s5;s5;/rC:;1,0,0;1.5,.866,0;2,-1.7321,0;1.5,-.866,0;2.5,.866,0;1,1.7321,0;-.25,-.433,0;-.25,.433,0;1.567,-1.9821,0;2.433,-1.4821,0;2.25,-2.1651,0;1.067,-1.116,0;1.933,-.616,0;
Duplicates	DB03920_p7_t0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03920_p7_t0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03920_p7_t0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03920_p7_t0.sdf