CompChem-Database: compound details

CompChem-Database: details for selected entry

DB02085_p7 (2344)

Formula C₄H₇NO₂

MW 101.1

InChIKey PAJPWUMXBYXFCZ-JSWHHWTPNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 15

Number_Heavy_Atoms 7

Number_Rings 1

Number_Bonds 15

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 0

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 -2.78

logP -1.1545

PSA 64.94

MR 25.0029

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -36.99251

PM7_Total_Energy_ev -1360.8366

PM7_Electronic_Energy_ev -5448.92722

PM7_Dipole_Debye 11.68513

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.375

PM7_LUMO_Energy_ev 0.398

PM7_COSMO_Area_square_ang 131.51

PM7_COSMO_Volue_cubic_ang 122.38

PM7_Electron_Affinity_ev -0.398

PM7_Ionization_Energy_ev 9.375

PM7_Energy_Gap_ev 9.773

PM7_Global_Hardness_ev 4.8865

PM7_Global_Softness_ev 0.20464545175483476

PM7_Chemical_Potential_ev -4.4885

PM7_Electronigativity_ev 4.4885

PM7_Back_Donation_Energy_ev -1.221625

PM7_Electrophilicity_ev 2.0614583290698865

OPENEYE_Name 1-azaniumylcyclopropanecarboxylate

SMILES C(=O)(C1(CC1)[NH3+])[O-]

Canonical_SMILES OC(=O)C1([NH3+])CC1

InChI 1/C4H7NO2/c5-4(1-2-4)3(6)7/h1-2,5H2,(H,6,7)/f/h5H

InChI_3D 1S/C4H7NO2/c5-4(1-2-4)3(6)7/h1-2,5H2,(H,6,7)/p+1

AuxInfo 1/1/N:2,3,1,4,5,6,7/E:(1,2)(6,7)/F:m/E:m/rA:14nCCCCN+OO-HHHHHHH/rB:;s2;s1s2s3;s4;d1;s1;s2;s2;s3;s3;s5;s5;s5;/rC:-.2663,1.5107,0;;1,0,0;.5,.8682,0;1.841,1.9926,0;-.093,2.4956,0;-1.2058,1.1684,0;-.0866,-.4924,0;-.47,.1707,0;1.47,.1707,0;1.0866,-.4924,0;1.5197,2.3757,0;2.1622,1.6095,0;2.2241,2.3138,0;

Duplicates DB02085_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02085_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02085_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02085_p7.sdf

Formula	C₄H₇NO₂
MW	101.1
InChIKey	PAJPWUMXBYXFCZ-JSWHHWTPNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	15
Number_Heavy_Atoms	7
Number_Rings	1
Number_Bonds	15
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	0
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	-2.78
logP	-1.1545
PSA	64.94
MR	25.0029
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-36.99251
PM7_Total_Energy_ev	-1360.8366
PM7_Electronic_Energy_ev	-5448.92722
PM7_Dipole_Debye	11.68513
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.375
PM7_LUMO_Energy_ev	0.398
PM7_COSMO_Area_square_ang	131.51
PM7_COSMO_Volue_cubic_ang	122.38
PM7_Electron_Affinity_ev	-0.398
PM7_Ionization_Energy_ev	9.375
PM7_Energy_Gap_ev	9.773
PM7_Global_Hardness_ev	4.8865
PM7_Global_Softness_ev	0.20464545175483476
PM7_Chemical_Potential_ev	-4.4885
PM7_Electronigativity_ev	4.4885
PM7_Back_Donation_Energy_ev	-1.221625
PM7_Electrophilicity_ev	2.0614583290698865
OPENEYE_Name	1-azaniumylcyclopropanecarboxylate
SMILES	C(=O)(C1(CC1)[NH3+])[O-]
Canonical_SMILES	OC(=O)C1([NH3+])CC1
InChI	1/C4H7NO2/c5-4(1-2-4)3(6)7/h1-2,5H2,(H,6,7)/f/h5H
InChI_3D	1S/C4H7NO2/c5-4(1-2-4)3(6)7/h1-2,5H2,(H,6,7)/p+1
AuxInfo	1/1/N:2,3,1,4,5,6,7/E:(1,2)(6,7)/F:m/E:m/rA:14nCCCCN+OO-HHHHHHH/rB:;s2;s1s2s3;s4;d1;s1;s2;s2;s3;s3;s5;s5;s5;/rC:-.2663,1.5107,0;;1,0,0;.5,.8682,0;1.841,1.9926,0;-.093,2.4956,0;-1.2058,1.1684,0;-.0866,-.4924,0;-.47,.1707,0;1.47,.1707,0;1.0866,-.4924,0;1.5197,2.3757,0;2.1622,1.6095,0;2.2241,2.3138,0;
Duplicates	DB02085_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02085_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02085_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02085_p7.sdf