CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI193619 (106931)

Formula C₇H₇NO

MW 121.14

InChIKey AJKVQEKCUACUMD-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 16

Number_Heavy_Atoms 9

Number_Rings 1

Number_Bonds 16

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 2

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 0.57

logP 1.2842

PSA 29.96

MR 34.4315

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -7.76554

PM7_Total_Energy_ev -1435.37203

PM7_Electronic_Energy_ev -6433.47222

PM7_Dipole_Debye 3.10818

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -10.299

PM7_LUMO_Energy_ev -0.988

PM7_COSMO_Area_square_ang 156.59

PM7_COSMO_Volue_cubic_ang 149.64

PM7_Electron_Affinity_ev 0.988

PM7_Ionization_Energy_ev 10.299

PM7_Energy_Gap_ev 9.311

PM7_Global_Hardness_ev 4.6555

PM7_Global_Softness_ev 0.214799699280421

PM7_Chemical_Potential_ev -5.6435

PM7_Electronigativity_ev 5.6435

PM7_Back_Donation_Energy_ev -1.163875

PM7_Electrophilicity_ev 3.4205877188271936

OPENEYE_Name 1-(2-pyridyl)ethanone

SMILES c1ccnc(c1)C(=O)C

Canonical_SMILES CC(=O)c1ccccn1

InChI 1/C7H7NO/c1-6(9)7-4-2-3-5-8-7/h2-5H,1H3

InChI_3D 1S/C7H7NO/c1-6(9)7-4-2-3-5-8-7/h2-5H,1H3

AuxInfo 1/0/N:7,1,2,3,4,6,5,8,9/rA:16nCCCCCCCNOHHHHHHH/rB:d1;s1;s2;d3;s5;s6;d4s5;d6;s1;s2;s3;s4;s7;s7;s7;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;1.735,2.0001,0;1.7379,3.0001,0;0,2.0104,0;2.5995,1.4976,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.2379,3.0016,0;1.7394,3.5001,0;2.2379,2.9987,0;

Duplicates ChEBI193619

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193619.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193619.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193619.sdf

Formula	C₇H₇NO
MW	121.14
InChIKey	AJKVQEKCUACUMD-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	16
Number_Heavy_Atoms	9
Number_Rings	1
Number_Bonds	16
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	2
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	0.57
logP	1.2842
PSA	29.96
MR	34.4315
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-7.76554
PM7_Total_Energy_ev	-1435.37203
PM7_Electronic_Energy_ev	-6433.47222
PM7_Dipole_Debye	3.10818
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-10.299
PM7_LUMO_Energy_ev	-0.988
PM7_COSMO_Area_square_ang	156.59
PM7_COSMO_Volue_cubic_ang	149.64
PM7_Electron_Affinity_ev	0.988
PM7_Ionization_Energy_ev	10.299
PM7_Energy_Gap_ev	9.311
PM7_Global_Hardness_ev	4.6555
PM7_Global_Softness_ev	0.214799699280421
PM7_Chemical_Potential_ev	-5.6435
PM7_Electronigativity_ev	5.6435
PM7_Back_Donation_Energy_ev	-1.163875
PM7_Electrophilicity_ev	3.4205877188271936
OPENEYE_Name	1-(2-pyridyl)ethanone
SMILES	c1ccnc(c1)C(=O)C
Canonical_SMILES	CC(=O)c1ccccn1
InChI	1/C7H7NO/c1-6(9)7-4-2-3-5-8-7/h2-5H,1H3
InChI_3D	1S/C7H7NO/c1-6(9)7-4-2-3-5-8-7/h2-5H,1H3
AuxInfo	1/0/N:7,1,2,3,4,6,5,8,9/rA:16nCCCCCCCNOHHHHHHH/rB:d1;s1;s2;d3;s5;s6;d4s5;d6;s1;s2;s3;s4;s7;s7;s7;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;1.735,2.0001,0;1.7379,3.0001,0;0,2.0104,0;2.5995,1.4976,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.2379,3.0016,0;1.7394,3.5001,0;2.2379,2.9987,0;
Duplicates	ChEBI193619
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193619.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193619.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193619.sdf