CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI182373 (97519)

Formula C₈H₁₃NO₂

MW 155.2

InChIKey QISSLHPKTCLLDL-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 24

Number_Heavy_Atoms 11

Number_Rings 1

Number_Bonds 24

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 3

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 0.73

logP 0.8734

PSA 37.38

MR 45.667

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -104.44487

PM7_Total_Energy_ev -1936.09068

PM7_Electronic_Energy_ev -10659.87607

PM7_Dipole_Debye 3.86083

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.185

PM7_LUMO_Energy_ev 0.261

PM7_COSMO_Area_square_ang 184.43

PM7_COSMO_Volue_cubic_ang 195.02

PM7_Electron_Affinity_ev -0.261

PM7_Ionization_Energy_ev 10.185

PM7_Energy_Gap_ev 10.446

PM7_Global_Hardness_ev 5.223

PM7_Global_Softness_ev 0.19146084625694046

PM7_Chemical_Potential_ev -4.962

PM7_Electronigativity_ev 4.962

PM7_Back_Donation_Energy_ev -1.30575

PM7_Electrophilicity_ev 2.3570212521539347

OPENEYE_Name 1-acetylazepan-2-one

SMILES C1(=O)CCCCCN1C(=O)C

Canonical_SMILES CC(=O)N1CCCCCC1=O

InChI 1/C8H13NO2/c1-7(10)9-6-4-2-3-5-8(9)11/h2-6H2,1H3

InChI_3D 1S/C8H13NO2/c1-7(10)9-6-4-2-3-5-8(9)11/h2-6H2,1H3

AuxInfo 1/0/N:8,5,4,6,3,7,2,1,9,11,10/rA:24nCCCCCCCCNOOHHHHHHHHHHHHH/rB:;s1;s3;s4;s5;s6;s2;s1s2s7;d1;d2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s8;/rC:-.3849,1.7722,0;.5335,3.1939,0;-.6197,.7929,0;;1.0058,-.0072,0;1.6419,.7688,0;1.4246,1.748,0;1.4053,3.6838,0;.5218,2.194,0;-1.1591,2.4051,0;-.3266,3.704,0;-.9354,.4052,0;-1.0679,1.0146,0;.1073,-.4883,0;-.4524,-.2129,0;1.4538,-.2292,0;.89,-.4936,0;2.0942,.9819,0;1.9493,.3745,0;1.5401,2.2345,0;1.9246,1.7443,0;1.6502,3.2478,0;1.1604,4.1197,0;1.8412,3.9287,0;

Duplicates ChEBI182373

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182250-0000182499/ChEBI182373.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182250-0000182499/ChEBI182373.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182250-0000182499/ChEBI182373.sdf

Formula	C₈H₁₃NO₂
MW	155.2
InChIKey	QISSLHPKTCLLDL-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	24
Number_Heavy_Atoms	11
Number_Rings	1
Number_Bonds	24
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	3
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	0.73
logP	0.8734
PSA	37.38
MR	45.667
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-104.44487
PM7_Total_Energy_ev	-1936.09068
PM7_Electronic_Energy_ev	-10659.87607
PM7_Dipole_Debye	3.86083
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.185
PM7_LUMO_Energy_ev	0.261
PM7_COSMO_Area_square_ang	184.43
PM7_COSMO_Volue_cubic_ang	195.02
PM7_Electron_Affinity_ev	-0.261
PM7_Ionization_Energy_ev	10.185
PM7_Energy_Gap_ev	10.446
PM7_Global_Hardness_ev	5.223
PM7_Global_Softness_ev	0.19146084625694046
PM7_Chemical_Potential_ev	-4.962
PM7_Electronigativity_ev	4.962
PM7_Back_Donation_Energy_ev	-1.30575
PM7_Electrophilicity_ev	2.3570212521539347
OPENEYE_Name	1-acetylazepan-2-one
SMILES	C1(=O)CCCCCN1C(=O)C
Canonical_SMILES	CC(=O)N1CCCCCC1=O
InChI	1/C8H13NO2/c1-7(10)9-6-4-2-3-5-8(9)11/h2-6H2,1H3
InChI_3D	1S/C8H13NO2/c1-7(10)9-6-4-2-3-5-8(9)11/h2-6H2,1H3
AuxInfo	1/0/N:8,5,4,6,3,7,2,1,9,11,10/rA:24nCCCCCCCCNOOHHHHHHHHHHHHH/rB:;s1;s3;s4;s5;s6;s2;s1s2s7;d1;d2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s8;/rC:-.3849,1.7722,0;.5335,3.1939,0;-.6197,.7929,0;;1.0058,-.0072,0;1.6419,.7688,0;1.4246,1.748,0;1.4053,3.6838,0;.5218,2.194,0;-1.1591,2.4051,0;-.3266,3.704,0;-.9354,.4052,0;-1.0679,1.0146,0;.1073,-.4883,0;-.4524,-.2129,0;1.4538,-.2292,0;.89,-.4936,0;2.0942,.9819,0;1.9493,.3745,0;1.5401,2.2345,0;1.9246,1.7443,0;1.6502,3.2478,0;1.1604,4.1197,0;1.8412,3.9287,0;
Duplicates	ChEBI182373
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182250-0000182499/ChEBI182373.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182250-0000182499/ChEBI182373.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182250-0000182499/ChEBI182373.sdf