CompChem-Database: compound details

CompChem-Database: details for selected entry

DB03920_p0_t0 (4218)

Formula C₄H₇NO₂

MW 101.1

InChIKey FLEYLGCAQDCGHN-BRMMOCHJNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 14

Number_Heavy_Atoms 7

Number_Rings 0

Number_Bonds 13

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 3

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP -2.67

logP 0.195

PSA 49.33

MR 25.4415

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -67.48762

PM7_Total_Energy_ev -1362.19206

PM7_Electronic_Energy_ev -5284.55099

PM7_Dipole_Debye 3.20414

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -8.537

PM7_LUMO_Energy_ev -0.06

PM7_COSMO_Area_square_ang 137.55

PM7_COSMO_Volue_cubic_ang 125.98

PM7_Electron_Affinity_ev 0.06

PM7_Ionization_Energy_ev 8.537

PM7_Energy_Gap_ev 8.477

PM7_Global_Hardness_ev 4.2385

PM7_Global_Softness_ev 0.23593252329833667

PM7_Chemical_Potential_ev -4.2985

PM7_Electronigativity_ev 4.2985

PM7_Back_Donation_Energy_ev -1.059625

PM7_Electrophilicity_ev 2.179674678541937

OPENEYE_Name 2-(methylamino)prop-2-enoic acid

SMILES C=C(C(=O)O)NC

Canonical_SMILES CNC(=C)C(=O)O

InChI 1/C4H7NO2/c1-3(5-2)4(6)7/h5H,1H2,2H3,(H,6,7)/f/h6H

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

AuxInfo 1/1/N:1,4,2,3,5,6,7/E:(6,7)/F:1,4,2,3,5,7,6/rA:14nCCCCNOOHHHHHHH/rB:d1;s2;;s2s4;d3;s3;s1;s1;s4;s4;s4;s5;s7;/rC:;1,0,0;1.5,.866,0;1,-1.7321,0;1.5,-.866,0;2.5,.866,0;1,1.7321,0;-.25,-.433,0;-.25,.433,0;1.433,-1.9821,0;.567,-1.4821,0;.75,-2.1651,0;2,-.866,0;1.25,2.1651,0;

Duplicates DB03920_p0_t0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03920_p0_t0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03920_p0_t0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03920_p0_t0.sdf

Formula	C₄H₇NO₂
MW	101.1
InChIKey	FLEYLGCAQDCGHN-BRMMOCHJNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	14
Number_Heavy_Atoms	7
Number_Rings	0
Number_Bonds	13
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	3
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	-2.67
logP	0.195
PSA	49.33
MR	25.4415
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-67.48762
PM7_Total_Energy_ev	-1362.19206
PM7_Electronic_Energy_ev	-5284.55099
PM7_Dipole_Debye	3.20414
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-8.537
PM7_LUMO_Energy_ev	-0.06
PM7_COSMO_Area_square_ang	137.55
PM7_COSMO_Volue_cubic_ang	125.98
PM7_Electron_Affinity_ev	0.06
PM7_Ionization_Energy_ev	8.537
PM7_Energy_Gap_ev	8.477
PM7_Global_Hardness_ev	4.2385
PM7_Global_Softness_ev	0.23593252329833667
PM7_Chemical_Potential_ev	-4.2985
PM7_Electronigativity_ev	4.2985
PM7_Back_Donation_Energy_ev	-1.059625
PM7_Electrophilicity_ev	2.179674678541937
OPENEYE_Name	2-(methylamino)prop-2-enoic acid
SMILES	C=C(C(=O)O)NC
Canonical_SMILES	CNC(=C)C(=O)O
InChI	1/C4H7NO2/c1-3(5-2)4(6)7/h5H,1H2,2H3,(H,6,7)/f/h6H
InChI_3D	1S/C4H7NO2/c1-3(5-2)4(6)7/h5H,1H2,2H3,(H,6,7)
AuxInfo	1/1/N:1,4,2,3,5,6,7/E:(6,7)/F:1,4,2,3,5,7,6/rA:14nCCCCNOOHHHHHHH/rB:d1;s2;;s2s4;d3;s3;s1;s1;s4;s4;s4;s5;s7;/rC:;1,0,0;1.5,.866,0;1,-1.7321,0;1.5,-.866,0;2.5,.866,0;1,1.7321,0;-.25,-.433,0;-.25,.433,0;1.433,-1.9821,0;.567,-1.4821,0;.75,-2.1651,0;2,-.866,0;1.25,2.1651,0;
Duplicates	DB03920_p0_t0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03920_p0_t0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03920_p0_t0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03920_p0_t0.sdf