CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI178202 (94341)

Formula C₅H₉NO

MW 99.13

InChIKey AGRIQBHIKABLPJ-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 16

Number_Heavy_Atoms 7

Number_Rings 1

Number_Bonds 16

Rotat_Bonds 1

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 2

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 0.1

logP 0.8124

PSA 20.31

MR 31.435

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -40.16668

PM7_Total_Energy_ev -1217.26176

PM7_Electronic_Energy_ev -5282.7585

PM7_Dipole_Debye 4.784

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.242

PM7_LUMO_Energy_ev 1.435

PM7_COSMO_Area_square_ang 138.28

PM7_COSMO_Volue_cubic_ang 129.78

PM7_Electron_Affinity_ev -1.435

PM7_Ionization_Energy_ev 9.242

PM7_Energy_Gap_ev 10.677

PM7_Global_Hardness_ev 5.3385

PM7_Global_Softness_ev 0.18731853516905497

PM7_Chemical_Potential_ev -3.9035

PM7_Electronigativity_ev 3.9035

PM7_Back_Donation_Energy_ev -1.334625

PM7_Electrophilicity_ev 1.4271155052917486

OPENEYE_Name pyrrolidine-1-carbaldehyde

SMILES C(=O)N1CCCC1

Canonical_SMILES O=CN1CCCC1

InChI 1/C5H9NO/c7-5-6-3-1-2-4-6/h5H,1-4H2

InChI_3D 1S/C5H9NO/c7-5-6-3-1-2-4-6/h5H,1-4H2

AuxInfo 1/0/N:2,3,4,5,1,6,7/E:(1,2)(3,4)/rA:16nCCCCCNOHHHHHHHHH/rB:;s2;s2;s3;s1s4s5;d1;s1;s2;s2;s3;s3;s4;s4;s5;s5;/rC:.4993,2.5426,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;.5008,1.5426,0;1.3645,3.0439,0;.0659,2.7919,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;-.7634,.7487,0;-.5571,1.3845,0;1.5638,1.3845,0;1.7697,.7476,0;

Duplicates ChEBI178202

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178000-0000178249/ChEBI178202.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178000-0000178249/ChEBI178202.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178000-0000178249/ChEBI178202.sdf

Formula	C₅H₉NO
MW	99.13
InChIKey	AGRIQBHIKABLPJ-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	16
Number_Heavy_Atoms	7
Number_Rings	1
Number_Bonds	16
Rotat_Bonds	1
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	2
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	0.1
logP	0.8124
PSA	20.31
MR	31.435
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-40.16668
PM7_Total_Energy_ev	-1217.26176
PM7_Electronic_Energy_ev	-5282.7585
PM7_Dipole_Debye	4.784
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.242
PM7_LUMO_Energy_ev	1.435
PM7_COSMO_Area_square_ang	138.28
PM7_COSMO_Volue_cubic_ang	129.78
PM7_Electron_Affinity_ev	-1.435
PM7_Ionization_Energy_ev	9.242
PM7_Energy_Gap_ev	10.677
PM7_Global_Hardness_ev	5.3385
PM7_Global_Softness_ev	0.18731853516905497
PM7_Chemical_Potential_ev	-3.9035
PM7_Electronigativity_ev	3.9035
PM7_Back_Donation_Energy_ev	-1.334625
PM7_Electrophilicity_ev	1.4271155052917486
OPENEYE_Name	pyrrolidine-1-carbaldehyde
SMILES	C(=O)N1CCCC1
Canonical_SMILES	O=CN1CCCC1
InChI	1/C5H9NO/c7-5-6-3-1-2-4-6/h5H,1-4H2
InChI_3D	1S/C5H9NO/c7-5-6-3-1-2-4-6/h5H,1-4H2
AuxInfo	1/0/N:2,3,4,5,1,6,7/E:(1,2)(3,4)/rA:16nCCCCCNOHHHHHHHHH/rB:;s2;s2;s3;s1s4s5;d1;s1;s2;s2;s3;s3;s4;s4;s5;s5;/rC:.4993,2.5426,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;.5008,1.5426,0;1.3645,3.0439,0;.0659,2.7919,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;-.7634,.7487,0;-.5571,1.3845,0;1.5638,1.3845,0;1.7697,.7476,0;
Duplicates	ChEBI178202
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178000-0000178249/ChEBI178202.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178000-0000178249/ChEBI178202.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178000-0000178249/ChEBI178202.sdf