CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI30526_p0 (8891)

Formula C₄H₆NO₂

MW 100.1

InChIKey PAJPWUMXBYXFCZ-RVJZIOPVNA-M

Entry_Date 2023-11-01

Net_Charge -1

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 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP -2.78

logP 0.2626

PSA 63.32

MR 23.7452

ABS 0.85

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -96.13489

PM7_Total_Energy_ev -1350.11224

PM7_Electronic_Energy_ev -5195.98154

PM7_Dipole_Debye 5.7646

PM7_Point_Group C1

PM7_HOMO_Energy_ev -4.711

PM7_LUMO_Energy_ev 5.998

PM7_COSMO_Area_square_ang 131.02

PM7_COSMO_Volue_cubic_ang 122.3

PM7_Electron_Affinity_ev -5.998

PM7_Ionization_Energy_ev 4.711

PM7_Energy_Gap_ev 10.709

PM7_Global_Hardness_ev 5.3545

PM7_Global_Softness_ev 0.18675880100849754

PM7_Chemical_Potential_ev 0.6435

PM7_Electronigativity_ev -0.6435

PM7_Back_Donation_Energy_ev -1.338625

PM7_Electrophilicity_ev 0.038667686058455504

OPENEYE_Name 1-aminocyclopropanecarboxylate

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)/p-1/fC4H6NO2/q-1

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:m/E:m/rA:13nCCCCNO-OHHHHHH/rB:;s2;s1s2s3;s4;s1;d1;s2;s2;s3;s3;s5;s5;/rC:-.2663,1.5107,0;;1,0,0;.5,.8682,0;1.2663,1.5107,0;-1.2058,1.1684,0;-.093,2.4956,0;-.0866,-.4924,0;-.47,.1707,0;1.47,.1707,0;1.0866,-.4924,0;1.7361,1.3395,0;1.1796,2.0031,0;

Duplicates ChEBI30526_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000030500-0000030749/ChEBI30526_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000030500-0000030749/ChEBI30526_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000030500-0000030749/ChEBI30526_p0.sdf

Formula	C₄H₆NO₂
MW	100.1
InChIKey	PAJPWUMXBYXFCZ-RVJZIOPVNA-M
Entry_Date	2023-11-01
Net_Charge	-1
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	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	-2.78
logP	0.2626
PSA	63.32
MR	23.7452
ABS	0.85
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-96.13489
PM7_Total_Energy_ev	-1350.11224
PM7_Electronic_Energy_ev	-5195.98154
PM7_Dipole_Debye	5.7646
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-4.711
PM7_LUMO_Energy_ev	5.998
PM7_COSMO_Area_square_ang	131.02
PM7_COSMO_Volue_cubic_ang	122.3
PM7_Electron_Affinity_ev	-5.998
PM7_Ionization_Energy_ev	4.711
PM7_Energy_Gap_ev	10.709
PM7_Global_Hardness_ev	5.3545
PM7_Global_Softness_ev	0.18675880100849754
PM7_Chemical_Potential_ev	0.6435
PM7_Electronigativity_ev	-0.6435
PM7_Back_Donation_Energy_ev	-1.338625
PM7_Electrophilicity_ev	0.038667686058455504
OPENEYE_Name	1-aminocyclopropanecarboxylate
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)/p-1/fC4H6NO2/q-1
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:m/E:m/rA:13nCCCCNO-OHHHHHH/rB:;s2;s1s2s3;s4;s1;d1;s2;s2;s3;s3;s5;s5;/rC:-.2663,1.5107,0;;1,0,0;.5,.8682,0;1.2663,1.5107,0;-1.2058,1.1684,0;-.093,2.4956,0;-.0866,-.4924,0;-.47,.1707,0;1.47,.1707,0;1.0866,-.4924,0;1.7361,1.3395,0;1.1796,2.0031,0;
Duplicates	ChEBI30526_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000030500-0000030749/ChEBI30526_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000030500-0000030749/ChEBI30526_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000030500-0000030749/ChEBI30526_p0.sdf