CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI194672_t0 (107847)

Formula C₅H₉NO

MW 99.13

InChIKey YGNXYFLJZILPEK-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 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 1.52

logP 1.3906

PSA 32.59

MR 28.4495

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -16.76413

PM7_Total_Energy_ev -1216.24592

PM7_Electronic_Energy_ev -5236.21518

PM7_Dipole_Debye 1.7474

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.874

PM7_LUMO_Energy_ev 0.919

PM7_COSMO_Area_square_ang 138.54

PM7_COSMO_Volue_cubic_ang 129.03

PM7_Electron_Affinity_ev -0.919

PM7_Ionization_Energy_ev 9.874

PM7_Energy_Gap_ev 10.793

PM7_Global_Hardness_ev 5.3965

PM7_Global_Softness_ev 0.1853052904660428

PM7_Chemical_Potential_ev -4.4775

PM7_Electronigativity_ev 4.4775

PM7_Back_Donation_Energy_ev -1.349125

PM7_Electrophilicity_ev 1.8575008107106459

OPENEYE_Name cyclopentanone oxime

SMILES C1(=NO)CCCC1

Canonical_SMILES ON=C1CCCC1

InChI 1/C5H9NO/c7-6-5-3-1-2-4-5/h7H,1-4H2

InChI_3D 1S/C5H9NO/c7-6-5-3-1-2-4-5/h7H,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;d1;s6;s2;s2;s3;s3;s4;s4;s5;s5;s7;/rC:;.3117,.9519,0;-1.0014,0,0;-.5007,1.5426,0;-1.3079,.9519,0;.5869,-.8097,0;1.5815,-.7063,0;.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;1.8749,-1.1111,0;

Duplicates ChEBI194672_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194672_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194672_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194672_t0.sdf

Formula	C₅H₉NO
MW	99.13
InChIKey	YGNXYFLJZILPEK-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	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	1.52
logP	1.3906
PSA	32.59
MR	28.4495
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-16.76413
PM7_Total_Energy_ev	-1216.24592
PM7_Electronic_Energy_ev	-5236.21518
PM7_Dipole_Debye	1.7474
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.874
PM7_LUMO_Energy_ev	0.919
PM7_COSMO_Area_square_ang	138.54
PM7_COSMO_Volue_cubic_ang	129.03
PM7_Electron_Affinity_ev	-0.919
PM7_Ionization_Energy_ev	9.874
PM7_Energy_Gap_ev	10.793
PM7_Global_Hardness_ev	5.3965
PM7_Global_Softness_ev	0.1853052904660428
PM7_Chemical_Potential_ev	-4.4775
PM7_Electronigativity_ev	4.4775
PM7_Back_Donation_Energy_ev	-1.349125
PM7_Electrophilicity_ev	1.8575008107106459
OPENEYE_Name	cyclopentanone oxime
SMILES	C1(=NO)CCCC1
Canonical_SMILES	ON=C1CCCC1
InChI	1/C5H9NO/c7-6-5-3-1-2-4-5/h7H,1-4H2
InChI_3D	1S/C5H9NO/c7-6-5-3-1-2-4-5/h7H,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;d1;s6;s2;s2;s3;s3;s4;s4;s5;s5;s7;/rC:;.3117,.9519,0;-1.0014,0,0;-.5007,1.5426,0;-1.3079,.9519,0;.5869,-.8097,0;1.5815,-.7063,0;.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;1.8749,-1.1111,0;
Duplicates	ChEBI194672_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194672_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194672_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194672_t0.sdf