CompChem-Database: compound details

CompChem-Database: details for selected entry

DB02085_p0 (2343)

Formula C₄H₇NO₂

MW 101.1

InChIKey PAJPWUMXBYXFCZ-BRMMOCHJNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 14

Number_Heavy_Atoms 7

Number_Rings 1

Number_Bonds 14

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 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP -3.49

logP 0.2626

PSA 63.32

MR 23.7452

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -60.73329

PM7_Total_Energy_ev -1361.91087

PM7_Electronic_Energy_ev -5401.91215

PM7_Dipole_Debye 2.03426

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.038

PM7_LUMO_Energy_ev 0.351

PM7_COSMO_Area_square_ang 134.38

PM7_COSMO_Volue_cubic_ang 125.45

PM7_Electron_Affinity_ev -0.351

PM7_Ionization_Energy_ev 10.038

PM7_Energy_Gap_ev 10.389

PM7_Global_Hardness_ev 5.1945

PM7_Global_Softness_ev 0.1925113100394648

PM7_Chemical_Potential_ev -4.8435

PM7_Electronigativity_ev 4.8435

PM7_Back_Donation_Energy_ev -1.298625

PM7_Electrophilicity_ev 2.258108792954086

OPENEYE_Name 1-aminocyclopropanecarboxylic acid

SMILES C(=O)(C1(CC1)N)O

Canonical_SMILES OC(=O)C1(N)CC1

InChI 1/C4H7NO2/c5-4(1-2-4)3(6)7/h1-2,5H2,(H,6,7)/f/h6H

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

AuxInfo 1/1/N:2,3,1,4,5,6,7/E:(1,2)(6,7)/F:2,3,1,4,5,7,6/E:(1,2)/rA:14nCCCCNOOHHHHHHH/rB:;s2;s1s2s3;s4;d1;s1;s2;s2;s3;s3;s5;s5;s7;/rC:-.2663,1.5107,0;;1,0,0;.5,.8682,0;1.2663,1.5107,0;-.093,2.4956,0;-1.2058,1.1684,0;-.0866,-.4924,0;-.47,.1707,0;1.47,.1707,0;1.0866,-.4924,0;1.7361,1.3395,0;1.1796,2.0031,0;-1.589,1.4896,0;

Duplicates DB02085_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02085_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02085_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02085_p0.sdf

Formula	C₄H₇NO₂
MW	101.1
InChIKey	PAJPWUMXBYXFCZ-BRMMOCHJNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	14
Number_Heavy_Atoms	7
Number_Rings	1
Number_Bonds	14
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	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	-3.49
logP	0.2626
PSA	63.32
MR	23.7452
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-60.73329
PM7_Total_Energy_ev	-1361.91087
PM7_Electronic_Energy_ev	-5401.91215
PM7_Dipole_Debye	2.03426
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.038
PM7_LUMO_Energy_ev	0.351
PM7_COSMO_Area_square_ang	134.38
PM7_COSMO_Volue_cubic_ang	125.45
PM7_Electron_Affinity_ev	-0.351
PM7_Ionization_Energy_ev	10.038
PM7_Energy_Gap_ev	10.389
PM7_Global_Hardness_ev	5.1945
PM7_Global_Softness_ev	0.1925113100394648
PM7_Chemical_Potential_ev	-4.8435
PM7_Electronigativity_ev	4.8435
PM7_Back_Donation_Energy_ev	-1.298625
PM7_Electrophilicity_ev	2.258108792954086
OPENEYE_Name	1-aminocyclopropanecarboxylic acid
SMILES	C(=O)(C1(CC1)N)O
Canonical_SMILES	OC(=O)C1(N)CC1
InChI	1/C4H7NO2/c5-4(1-2-4)3(6)7/h1-2,5H2,(H,6,7)/f/h6H
InChI_3D	1S/C4H7NO2/c5-4(1-2-4)3(6)7/h1-2,5H2,(H,6,7)
AuxInfo	1/1/N:2,3,1,4,5,6,7/E:(1,2)(6,7)/F:2,3,1,4,5,7,6/E:(1,2)/rA:14nCCCCNOOHHHHHHH/rB:;s2;s1s2s3;s4;d1;s1;s2;s2;s3;s3;s5;s5;s7;/rC:-.2663,1.5107,0;;1,0,0;.5,.8682,0;1.2663,1.5107,0;-.093,2.4956,0;-1.2058,1.1684,0;-.0866,-.4924,0;-.47,.1707,0;1.47,.1707,0;1.0866,-.4924,0;1.7361,1.3395,0;1.1796,2.0031,0;-1.589,1.4896,0;
Duplicates	DB02085_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02085_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02085_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02085_p0.sdf