CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI194815 (108000)

Formula C₆H₇NO

MW 109.13

InChIKey KHHSXHXUQVNBGA-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 15

Number_Heavy_Atoms 8

Number_Rings 1

Number_Bonds 15

Rotat_Bonds 1

Unbranched_Chain 1

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 0.95

logP 1.2173

PSA 32.86

MR 30.9872

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -16.52284

PM7_Total_Energy_ev -1312.66756

PM7_Electronic_Energy_ev -5595.18474

PM7_Dipole_Debye 4.39915

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.498

PM7_LUMO_Energy_ev 0.225

PM7_COSMO_Area_square_ang 146.12

PM7_COSMO_Volue_cubic_ang 138.24

PM7_Electron_Affinity_ev -0.225

PM7_Ionization_Energy_ev 9.498

PM7_Energy_Gap_ev 9.723

PM7_Global_Hardness_ev 4.8615

PM7_Global_Softness_ev 0.20569782988789467

PM7_Chemical_Potential_ev -4.6365

PM7_Electronigativity_ev 4.6365

PM7_Back_Donation_Energy_ev -1.215375

PM7_Electrophilicity_ev 2.2109567263190373

OPENEYE_Name 1-(1~{H}-pyrrol-3-yl)ethanone

SMILES c1c[nH]cc1C(=O)C

Canonical_SMILES CC(=O)c1c[nH]cc1

InChI 1/C6H7NO/c1-5(8)6-2-3-7-4-6/h2-4,7H,1H3

InChI_3D 1S/C6H7NO/c1-5(8)6-2-3-7-4-6/h2-4,7H,1H3

AuxInfo 1/0/N:6,1,2,3,5,4,7,8/rA:15nCCCCCCNOHHHHHHH/rB:d1;;s1d3;s4;s5;s2s3;d5;s1;s2;s3;s6;s6;s6;s7;/rC:;-.3065,.9518,0;1.3133,.9518,0;1.0015,0,0;1.5883,-.8097,0;2.583,-.7064,0;.5008,1.5426,0;1.1805,-1.7228,0;-.2944,-.4041,0;-.7821,1.1061,0;1.789,1.1056,0;2.5313,-.2091,0;2.6346,-1.2037,0;3.0803,-.6547,0;.5,2.0426,0;

Duplicates ChEBI194815

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194815.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194815.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194815.sdf

Formula	C₆H₇NO
MW	109.13
InChIKey	KHHSXHXUQVNBGA-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	15
Number_Heavy_Atoms	8
Number_Rings	1
Number_Bonds	15
Rotat_Bonds	1
Unbranched_Chain	1
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	0.95
logP	1.2173
PSA	32.86
MR	30.9872
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-16.52284
PM7_Total_Energy_ev	-1312.66756
PM7_Electronic_Energy_ev	-5595.18474
PM7_Dipole_Debye	4.39915
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.498
PM7_LUMO_Energy_ev	0.225
PM7_COSMO_Area_square_ang	146.12
PM7_COSMO_Volue_cubic_ang	138.24
PM7_Electron_Affinity_ev	-0.225
PM7_Ionization_Energy_ev	9.498
PM7_Energy_Gap_ev	9.723
PM7_Global_Hardness_ev	4.8615
PM7_Global_Softness_ev	0.20569782988789467
PM7_Chemical_Potential_ev	-4.6365
PM7_Electronigativity_ev	4.6365
PM7_Back_Donation_Energy_ev	-1.215375
PM7_Electrophilicity_ev	2.2109567263190373
OPENEYE_Name	1-(1~{H}-pyrrol-3-yl)ethanone
SMILES	c1c[nH]cc1C(=O)C
Canonical_SMILES	CC(=O)c1c[nH]cc1
InChI	1/C6H7NO/c1-5(8)6-2-3-7-4-6/h2-4,7H,1H3
InChI_3D	1S/C6H7NO/c1-5(8)6-2-3-7-4-6/h2-4,7H,1H3
AuxInfo	1/0/N:6,1,2,3,5,4,7,8/rA:15nCCCCCCNOHHHHHHH/rB:d1;;s1d3;s4;s5;s2s3;d5;s1;s2;s3;s6;s6;s6;s7;/rC:;-.3065,.9518,0;1.3133,.9518,0;1.0015,0,0;1.5883,-.8097,0;2.583,-.7064,0;.5008,1.5426,0;1.1805,-1.7228,0;-.2944,-.4041,0;-.7821,1.1061,0;1.789,1.1056,0;2.5313,-.2091,0;2.6346,-1.2037,0;3.0803,-.6547,0;.5,2.0426,0;
Duplicates	ChEBI194815
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194815.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194815.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194815.sdf