CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI179310 (95318)

Formula C₆H₉NO

MW 111.14

InChIKey CMFWLOPIOWBYCM-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 17

Number_Heavy_Atoms 8

Number_Rings 1

Number_Bonds 17

Rotat_Bonds 1

Unbranched_Chain 1

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 -0.26

logP 0.6902

PSA 20.31

MR 35.379

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -30.09951

PM7_Total_Energy_ev -1339.90925

PM7_Electronic_Energy_ev -6093.70973

PM7_Dipole_Debye 3.23684

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -8.728

PM7_LUMO_Energy_ev 0.344

PM7_COSMO_Area_square_ang 150.46

PM7_COSMO_Volue_cubic_ang 143.47

PM7_Electron_Affinity_ev -0.344

PM7_Ionization_Energy_ev 8.728

PM7_Energy_Gap_ev 9.072

PM7_Global_Hardness_ev 4.536

PM7_Global_Softness_ev 0.2204585537918871

PM7_Chemical_Potential_ev -4.192

PM7_Electronigativity_ev 4.192

PM7_Back_Donation_Energy_ev -1.134

PM7_Electrophilicity_ev 1.9370440917107583

OPENEYE_Name 1-(2,3-dihydropyrrol-1-yl)ethanone

SMILES C1=CN(CC1)C(=O)C

Canonical_SMILES CC(=O)N1CCC=C1

InChI 1/C6H9NO/c1-6(8)7-4-2-3-5-7/h2,4H,3,5H2,1H3

InChI_3D 1S/C6H9NO/c1-6(8)7-4-2-3-5-7/h2,4H,3,5H2,1H3

AuxInfo 1/0/N:6,1,4,2,5,3,7,8/rA:17nCCCCCCNOHHHHHHHHH/rB:d1;;s1;s4;s3;s2s3s5;d3;s1;s2;s4;s4;s5;s5;s6;s6;s6;/rC:;-.3065,.9518,0;.4993,2.5426,0;1.0015,0,0;1.3133,.9518,0;1.3645,3.0439,0;.5008,1.5426,0;-.3675,3.0413,0;-.2944,-.4041,0;-.7821,1.1061,0;1.4904,-.1047,0;.9488,-.4972,0;1.5638,1.3845,0;1.7697,.7476,0;1.1139,3.4766,0;1.6152,2.6113,0;1.7972,3.2946,0;

Duplicates ChEBI179310

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179310.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179310.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179310.sdf

Formula	C₆H₉NO
MW	111.14
InChIKey	CMFWLOPIOWBYCM-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	17
Number_Heavy_Atoms	8
Number_Rings	1
Number_Bonds	17
Rotat_Bonds	1
Unbranched_Chain	1
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	-0.26
logP	0.6902
PSA	20.31
MR	35.379
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-30.09951
PM7_Total_Energy_ev	-1339.90925
PM7_Electronic_Energy_ev	-6093.70973
PM7_Dipole_Debye	3.23684
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-8.728
PM7_LUMO_Energy_ev	0.344
PM7_COSMO_Area_square_ang	150.46
PM7_COSMO_Volue_cubic_ang	143.47
PM7_Electron_Affinity_ev	-0.344
PM7_Ionization_Energy_ev	8.728
PM7_Energy_Gap_ev	9.072
PM7_Global_Hardness_ev	4.536
PM7_Global_Softness_ev	0.2204585537918871
PM7_Chemical_Potential_ev	-4.192
PM7_Electronigativity_ev	4.192
PM7_Back_Donation_Energy_ev	-1.134
PM7_Electrophilicity_ev	1.9370440917107583
OPENEYE_Name	1-(2,3-dihydropyrrol-1-yl)ethanone
SMILES	C1=CN(CC1)C(=O)C
Canonical_SMILES	CC(=O)N1CCC=C1
InChI	1/C6H9NO/c1-6(8)7-4-2-3-5-7/h2,4H,3,5H2,1H3
InChI_3D	1S/C6H9NO/c1-6(8)7-4-2-3-5-7/h2,4H,3,5H2,1H3
AuxInfo	1/0/N:6,1,4,2,5,3,7,8/rA:17nCCCCCCNOHHHHHHHHH/rB:d1;;s1;s4;s3;s2s3s5;d3;s1;s2;s4;s4;s5;s5;s6;s6;s6;/rC:;-.3065,.9518,0;.4993,2.5426,0;1.0015,0,0;1.3133,.9518,0;1.3645,3.0439,0;.5008,1.5426,0;-.3675,3.0413,0;-.2944,-.4041,0;-.7821,1.1061,0;1.4904,-.1047,0;.9488,-.4972,0;1.5638,1.3845,0;1.7697,.7476,0;1.1139,3.4766,0;1.6152,2.6113,0;1.7972,3.2946,0;
Duplicates	ChEBI179310
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179310.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179310.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179310.sdf