CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI190867_p0 (104749)

Formula C₅H₉NO₂

MW 115.13

InChIKey FVTVMQPGKVHSEY-QDQILVOLNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 17

Number_Heavy_Atoms 8

Number_Rings 1

Number_Bonds 17

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

logP 0.6527

PSA 63.32

MR 28.5522

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -65.10911

PM7_Total_Energy_ev -1511.83722

PM7_Electronic_Energy_ev -6697.25596

PM7_Dipole_Debye 2.53949

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.714

PM7_LUMO_Energy_ev 0.496

PM7_COSMO_Area_square_ang 147.54

PM7_COSMO_Volue_cubic_ang 144.6

PM7_Electron_Affinity_ev -0.496

PM7_Ionization_Energy_ev 9.714

PM7_Energy_Gap_ev 10.21

PM7_Global_Hardness_ev 5.105

PM7_Global_Softness_ev 0.1958863858961802

PM7_Chemical_Potential_ev -4.609

PM7_Electronigativity_ev 4.609

PM7_Back_Donation_Energy_ev -1.27625

PM7_Electrophilicity_ev 2.0805955925563175

OPENEYE_Name 1-aminocyclobutanecarboxylic acid

SMILES C(=O)(C1(CCC1)N)O

Canonical_SMILES OC(=O)C1(N)CCC1

InChI 1/C5H9NO2/c6-5(4(7)8)2-1-3-5/h1-3,6H2,(H,7,8)/f/h7H

InChI_3D 1S/C5H9NO2/c6-5(4(7)8)2-1-3-5/h1-3,6H2,(H,7,8)

AuxInfo 1/1/N:2,3,4,1,5,6,7,8/E:(2,3)(7,8)/F:2,3,4,1,5,6,8,7/E:(2,3)/rA:17nCCCCCNOOHHHHHHHHH/rB:;s2;s2;s1s3s4;s5;d1;s1;s2;s2;s3;s3;s4;s4;s6;s6;s8;/rC:1,2,0;;0,1,0;1,0,0;1,1,0;2,1,0;1.866,2.5,0;.134,2.5,0;0,-.5,0;-.5,0,0;-.5,1,0;0,1.5,0;1.5,0,0;1,-.5,0;2.25,.567,0;2.25,1.433,0;.134,3,0;

Duplicates ChEBI190867_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190867_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190867_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190867_p0.sdf

Formula	C₅H₉NO₂
MW	115.13
InChIKey	FVTVMQPGKVHSEY-QDQILVOLNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	17
Number_Heavy_Atoms	8
Number_Rings	1
Number_Bonds	17
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
logP	0.6527
PSA	63.32
MR	28.5522
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-65.10911
PM7_Total_Energy_ev	-1511.83722
PM7_Electronic_Energy_ev	-6697.25596
PM7_Dipole_Debye	2.53949
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.714
PM7_LUMO_Energy_ev	0.496
PM7_COSMO_Area_square_ang	147.54
PM7_COSMO_Volue_cubic_ang	144.6
PM7_Electron_Affinity_ev	-0.496
PM7_Ionization_Energy_ev	9.714
PM7_Energy_Gap_ev	10.21
PM7_Global_Hardness_ev	5.105
PM7_Global_Softness_ev	0.1958863858961802
PM7_Chemical_Potential_ev	-4.609
PM7_Electronigativity_ev	4.609
PM7_Back_Donation_Energy_ev	-1.27625
PM7_Electrophilicity_ev	2.0805955925563175
OPENEYE_Name	1-aminocyclobutanecarboxylic acid
SMILES	C(=O)(C1(CCC1)N)O
Canonical_SMILES	OC(=O)C1(N)CCC1
InChI	1/C5H9NO2/c6-5(4(7)8)2-1-3-5/h1-3,6H2,(H,7,8)/f/h7H
InChI_3D	1S/C5H9NO2/c6-5(4(7)8)2-1-3-5/h1-3,6H2,(H,7,8)
AuxInfo	1/1/N:2,3,4,1,5,6,7,8/E:(2,3)(7,8)/F:2,3,4,1,5,6,8,7/E:(2,3)/rA:17nCCCCCNOOHHHHHHHHH/rB:;s2;s2;s1s3s4;s5;d1;s1;s2;s2;s3;s3;s4;s4;s6;s6;s8;/rC:1,2,0;;0,1,0;1,0,0;1,1,0;2,1,0;1.866,2.5,0;.134,2.5,0;0,-.5,0;-.5,0,0;-.5,1,0;0,1.5,0;1.5,0,0;1,-.5,0;2.25,.567,0;2.25,1.433,0;.134,3,0;
Duplicates	ChEBI190867_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190867_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190867_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190867_p0.sdf