CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI179644_p0_t1 (95603)

Formula C₈H₁₃NO

MW 139.2

InChIKey GGYSXLMPBBMRHY-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 23

Number_Heavy_Atoms 10

Number_Rings 1

Number_Bonds 23

Rotat_Bonds 2

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 0.89

logP 1.026

PSA 29.43

MR 45.667

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -39.41843

PM7_Total_Energy_ev -1639.79188

PM7_Electronic_Energy_ev -8625.695

PM7_Dipole_Debye 2.52918

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.821

PM7_LUMO_Energy_ev -0.186

PM7_COSMO_Area_square_ang 184.75

PM7_COSMO_Volue_cubic_ang 184.01

PM7_Electron_Affinity_ev 0.186

PM7_Ionization_Energy_ev 9.821

PM7_Energy_Gap_ev 9.635

PM7_Global_Hardness_ev 4.8175

PM7_Global_Softness_ev 0.2075765438505449

PM7_Chemical_Potential_ev -5.0035

PM7_Electronigativity_ev 5.0035

PM7_Back_Donation_Energy_ev -1.204375

PM7_Electrophilicity_ev 2.598340659055527

OPENEYE_Name 1-(2,3,4,5-tetrahydropyridin-6-yl)propan-1-one

SMILES C1(=NCCCC1)C(=O)CC

Canonical_SMILES CCC(=O)C1=NCCCC1

InChI 1/C8H13NO/c1-2-8(10)7-5-3-4-6-9-7/h2-6H2,1H3

InChI_3D 1S/C8H13NO/c1-2-8(10)7-5-3-4-6-9-7/h2-6H2,1H3

AuxInfo 1/0/N:7,8,4,5,3,6,1,2,9,10/rA:23nCCCCCCCCNOHHHHHHHHHHHHH/rB:s1;s1;s3;s4;s5;;s2s7;d1s6;d2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s7;s8;s8;/rC:-.8675,1.5027,0;-1.735,2.0001,0;-.8675,.4975,0;;.8675,.4975,0;.8675,1.5027,0;-3.4641,.995,0;-2.5995,1.4976,0;0,2.0104,0;-1.7379,3.0001,0;-1.0376,.0273,0;-1.36,.5838,0;.321,-.3833,0;-.321,-.3833,0;1.36,.5838,0;1.0376,.0273,0;1.0404,1.9719,0;1.3597,1.4149,0;-3.7154,1.4273,0;-3.8964,.7438,0;-3.2128,.5628,0;-2.3483,1.0653,0;-2.8508,1.9299,0;

Duplicates ChEBI179644_p0_t1;ChEBI179644_p7_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179644_p0_t1.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179644_p0_t1.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179644_p0_t1.sdf

Formula	C₈H₁₃NO
MW	139.2
InChIKey	GGYSXLMPBBMRHY-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	23
Number_Heavy_Atoms	10
Number_Rings	1
Number_Bonds	23
Rotat_Bonds	2
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	0.89
logP	1.026
PSA	29.43
MR	45.667
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-39.41843
PM7_Total_Energy_ev	-1639.79188
PM7_Electronic_Energy_ev	-8625.695
PM7_Dipole_Debye	2.52918
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.821
PM7_LUMO_Energy_ev	-0.186
PM7_COSMO_Area_square_ang	184.75
PM7_COSMO_Volue_cubic_ang	184.01
PM7_Electron_Affinity_ev	0.186
PM7_Ionization_Energy_ev	9.821
PM7_Energy_Gap_ev	9.635
PM7_Global_Hardness_ev	4.8175
PM7_Global_Softness_ev	0.2075765438505449
PM7_Chemical_Potential_ev	-5.0035
PM7_Electronigativity_ev	5.0035
PM7_Back_Donation_Energy_ev	-1.204375
PM7_Electrophilicity_ev	2.598340659055527
OPENEYE_Name	1-(2,3,4,5-tetrahydropyridin-6-yl)propan-1-one
SMILES	C1(=NCCCC1)C(=O)CC
Canonical_SMILES	CCC(=O)C1=NCCCC1
InChI	1/C8H13NO/c1-2-8(10)7-5-3-4-6-9-7/h2-6H2,1H3
InChI_3D	1S/C8H13NO/c1-2-8(10)7-5-3-4-6-9-7/h2-6H2,1H3
AuxInfo	1/0/N:7,8,4,5,3,6,1,2,9,10/rA:23nCCCCCCCCNOHHHHHHHHHHHHH/rB:s1;s1;s3;s4;s5;;s2s7;d1s6;d2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s7;s8;s8;/rC:-.8675,1.5027,0;-1.735,2.0001,0;-.8675,.4975,0;;.8675,.4975,0;.8675,1.5027,0;-3.4641,.995,0;-2.5995,1.4976,0;0,2.0104,0;-1.7379,3.0001,0;-1.0376,.0273,0;-1.36,.5838,0;.321,-.3833,0;-.321,-.3833,0;1.36,.5838,0;1.0376,.0273,0;1.0404,1.9719,0;1.3597,1.4149,0;-3.7154,1.4273,0;-3.8964,.7438,0;-3.2128,.5628,0;-2.3483,1.0653,0;-2.8508,1.9299,0;
Duplicates	ChEBI179644_p0_t1;ChEBI179644_p7_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179644_p0_t1.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179644_p0_t1.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179644_p0_t1.sdf