CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI194672_t1 (107848)

Formula C₅H₉NO

MW 99.13

InChIKey VGUWNAQRECZTED-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 0

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 2

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 1.7

logP 1.6954

PSA 29.43

MR 28.773

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 5.49206

PM7_Total_Energy_ev -1215.28331

PM7_Electronic_Energy_ev -5247.69377

PM7_Dipole_Debye 2.57242

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.646

PM7_LUMO_Energy_ev -0.595

PM7_COSMO_Area_square_ang 138.41

PM7_COSMO_Volue_cubic_ang 131.32

PM7_Electron_Affinity_ev 0.595

PM7_Ionization_Energy_ev 9.646

PM7_Energy_Gap_ev 9.051

PM7_Global_Hardness_ev 4.5255

PM7_Global_Softness_ev 0.22097005855706553

PM7_Chemical_Potential_ev -5.1205

PM7_Electronigativity_ev 5.1205

PM7_Back_Donation_Energy_ev -1.131375

PM7_Electrophilicity_ev 2.8968644624903326

OPENEYE_Name nitrosocyclopentane

SMILES C1(CCCC1)N=O

Canonical_SMILES O=NC1CCCC1

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

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

AuxInfo 1/0/N:4,5,2,3,1,6,7/E:(1,2)(3,4)/rA:16nCCCCCNOHHHHHHHHH/rB:s1;s1;s2;s3s4;s1;d6;s1;s2;s2;s3;s3;s4;s4;s5;s5;/rC:;.3117,.9519,0;-1.0014,0,0;-.5007,1.5426,0;-1.3079,.9519,0;1.7112,-.3665,0;2.0188,-1.318,0;-.0526,-.4972,0;.5621,1.3847,0;.7681,.7478,0;-.9496,-.4973,0;-1.4907,-.1031,0;-.8361,1.9134,0;-.1665,1.9145,0;-1.7648,.7488,0;-1.5585,1.3846,0;

Duplicates ChEBI194672_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194672_t1.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194672_t1.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194672_t1.sdf

Formula	C₅H₉NO
MW	99.13
InChIKey	VGUWNAQRECZTED-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	0
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	2
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	1.7
logP	1.6954
PSA	29.43
MR	28.773
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	5.49206
PM7_Total_Energy_ev	-1215.28331
PM7_Electronic_Energy_ev	-5247.69377
PM7_Dipole_Debye	2.57242
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.646
PM7_LUMO_Energy_ev	-0.595
PM7_COSMO_Area_square_ang	138.41
PM7_COSMO_Volue_cubic_ang	131.32
PM7_Electron_Affinity_ev	0.595
PM7_Ionization_Energy_ev	9.646
PM7_Energy_Gap_ev	9.051
PM7_Global_Hardness_ev	4.5255
PM7_Global_Softness_ev	0.22097005855706553
PM7_Chemical_Potential_ev	-5.1205
PM7_Electronigativity_ev	5.1205
PM7_Back_Donation_Energy_ev	-1.131375
PM7_Electrophilicity_ev	2.8968644624903326
OPENEYE_Name	nitrosocyclopentane
SMILES	C1(CCCC1)N=O
Canonical_SMILES	O=NC1CCCC1
InChI	1/C5H9NO/c7-6-5-3-1-2-4-5/h5H,1-4H2
InChI_3D	1S/C5H9NO/c7-6-5-3-1-2-4-5/h5H,1-4H2
AuxInfo	1/0/N:4,5,2,3,1,6,7/E:(1,2)(3,4)/rA:16nCCCCCNOHHHHHHHHH/rB:s1;s1;s2;s3s4;s1;d6;s1;s2;s2;s3;s3;s4;s4;s5;s5;/rC:;.3117,.9519,0;-1.0014,0,0;-.5007,1.5426,0;-1.3079,.9519,0;1.7112,-.3665,0;2.0188,-1.318,0;-.0526,-.4972,0;.5621,1.3847,0;.7681,.7478,0;-.9496,-.4973,0;-1.4907,-.1031,0;-.8361,1.9134,0;-.1665,1.9145,0;-1.7648,.7488,0;-1.5585,1.3846,0;
Duplicates	ChEBI194672_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194672_t1.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194672_t1.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194672_t1.sdf