CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI190867_p7 (104750)

Formula C₅H₉NO₂

MW 115.13

InChIKey FVTVMQPGKVHSEY-BRMMOCHJNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 18

Number_Heavy_Atoms 8

Number_Rings 1

Number_Bonds 18

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 -2.29

logP -0.7644

PSA 64.94

MR 29.8099

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -52.08477

PM7_Total_Energy_ev -1511.22708

PM7_Electronic_Energy_ev -6779.89003

PM7_Dipole_Debye 11.12179

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.295

PM7_LUMO_Energy_ev 0.673

PM7_COSMO_Area_square_ang 144.57

PM7_COSMO_Volue_cubic_ang 140.95

PM7_Electron_Affinity_ev -0.673

PM7_Ionization_Energy_ev 9.295

PM7_Energy_Gap_ev 9.968

PM7_Global_Hardness_ev 4.984

PM7_Global_Softness_ev 0.20064205457463885

PM7_Chemical_Potential_ev -4.311

PM7_Electronigativity_ev 4.311

PM7_Back_Donation_Energy_ev -1.246

PM7_Electrophilicity_ev 1.8644383025682183

OPENEYE_Name 1-azaniumylcyclobutanecarboxylate

SMILES C(=O)(C1(CCC1)[NH3+])[O-]

Canonical_SMILES OC(=O)C1([NH3+])CCC1

InChI 1/C5H9NO2/c6-5(4(7)8)2-1-3-5/h1-3,6H2,(H,7,8)/f/h6H

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

AuxInfo 1/1/N:2,3,4,1,5,6,7,8/E:(2,3)(7,8)/F:m/E:m/rA:17nCCCCCN+OO-HHHHHHHHH/rB:;s2;s2;s1s3s4;s5;d1;s1;s2;s2;s3;s3;s4;s4;s6;s6;s6;/rC:1,2,0;;0,1,0;1,0,0;1,1,0;2.75,1,0;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;2.75,.5,0;2.75,1.5,0;3.25,1,0;

Duplicates ChEBI190867_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190867_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190867_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190867_p7.sdf

Formula	C₅H₉NO₂
MW	115.13
InChIKey	FVTVMQPGKVHSEY-BRMMOCHJNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	18
Number_Heavy_Atoms	8
Number_Rings	1
Number_Bonds	18
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	-2.29
logP	-0.7644
PSA	64.94
MR	29.8099
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-52.08477
PM7_Total_Energy_ev	-1511.22708
PM7_Electronic_Energy_ev	-6779.89003
PM7_Dipole_Debye	11.12179
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.295
PM7_LUMO_Energy_ev	0.673
PM7_COSMO_Area_square_ang	144.57
PM7_COSMO_Volue_cubic_ang	140.95
PM7_Electron_Affinity_ev	-0.673
PM7_Ionization_Energy_ev	9.295
PM7_Energy_Gap_ev	9.968
PM7_Global_Hardness_ev	4.984
PM7_Global_Softness_ev	0.20064205457463885
PM7_Chemical_Potential_ev	-4.311
PM7_Electronigativity_ev	4.311
PM7_Back_Donation_Energy_ev	-1.246
PM7_Electrophilicity_ev	1.8644383025682183
OPENEYE_Name	1-azaniumylcyclobutanecarboxylate
SMILES	C(=O)(C1(CCC1)[NH3+])[O-]
Canonical_SMILES	OC(=O)C1([NH3+])CCC1
InChI	1/C5H9NO2/c6-5(4(7)8)2-1-3-5/h1-3,6H2,(H,7,8)/f/h6H
InChI_3D	1S/C5H9NO2/c6-5(4(7)8)2-1-3-5/h1-3,6H2,(H,7,8)/p+1
AuxInfo	1/1/N:2,3,4,1,5,6,7,8/E:(2,3)(7,8)/F:m/E:m/rA:17nCCCCCN+OO-HHHHHHHHH/rB:;s2;s2;s1s3s4;s5;d1;s1;s2;s2;s3;s3;s4;s4;s6;s6;s6;/rC:1,2,0;;0,1,0;1,0,0;1,1,0;2.75,1,0;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;2.75,.5,0;2.75,1.5,0;3.25,1,0;
Duplicates	ChEBI190867_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190867_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190867_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190867_p7.sdf