CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI28579 (8286)

Formula C₆H₁₁NO

MW 113.16

InChIKey JBKVHLHDHHXQEQ-QDQILVOLNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 19

Number_Heavy_Atoms 8

Number_Rings 1

Number_Bonds 19

Rotat_Bonds 0

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 0.56

logP 1.0054

PSA 29.1

MR 35.7587

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -57.8938

PM7_Total_Energy_ev -1367.76417

PM7_Electronic_Energy_ev -6600.71991

PM7_Dipole_Debye 4.81057

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.648

PM7_LUMO_Energy_ev 1.517

PM7_COSMO_Area_square_ang 149.57

PM7_COSMO_Volue_cubic_ang 147.33

PM7_Electron_Affinity_ev -1.517

PM7_Ionization_Energy_ev 9.648

PM7_Energy_Gap_ev 11.165

PM7_Global_Hardness_ev 5.5825

PM7_Global_Softness_ev 0.17913121361397225

PM7_Chemical_Potential_ev -4.0655

PM7_Electronigativity_ev 4.0655

PM7_Back_Donation_Energy_ev -1.395625

PM7_Electrophilicity_ev 1.4803663457232423

OPENEYE_Name azepan-2-one

SMILES C1(=O)CCCCCN1

Canonical_SMILES O=C1CCCCCN1

InChI 1/C6H11NO/c8-6-4-2-1-3-5-7-6/h1-5H2,(H,7,8)/f/h7H

InChI_3D 1S/C6H11NO/c8-6-4-2-1-3-5-7-6/h1-5H2,(H,7,8)

AuxInfo 1/1/N:4,3,5,2,6,1,7,8/F:m/rA:19nCCCCCCNOHHHHHHHHHHH/rB:s1;s2;s3;s4;s5;s1s6;d1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;/rC:-.3849,1.7722,0;-.6197,.7929,0;;1.0058,-.0072,0;1.6419,.7688,0;1.4246,1.748,0;.5218,2.194,0;-1.1591,2.4051,0;-.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;.5277,2.694,0;

Duplicates ChEBI28579

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028500-0000028749/ChEBI28579.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028500-0000028749/ChEBI28579.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028500-0000028749/ChEBI28579.sdf

Formula	C₆H₁₁NO
MW	113.16
InChIKey	JBKVHLHDHHXQEQ-QDQILVOLNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	19
Number_Heavy_Atoms	8
Number_Rings	1
Number_Bonds	19
Rotat_Bonds	0
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	0.56
logP	1.0054
PSA	29.1
MR	35.7587
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-57.8938
PM7_Total_Energy_ev	-1367.76417
PM7_Electronic_Energy_ev	-6600.71991
PM7_Dipole_Debye	4.81057
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.648
PM7_LUMO_Energy_ev	1.517
PM7_COSMO_Area_square_ang	149.57
PM7_COSMO_Volue_cubic_ang	147.33
PM7_Electron_Affinity_ev	-1.517
PM7_Ionization_Energy_ev	9.648
PM7_Energy_Gap_ev	11.165
PM7_Global_Hardness_ev	5.5825
PM7_Global_Softness_ev	0.17913121361397225
PM7_Chemical_Potential_ev	-4.0655
PM7_Electronigativity_ev	4.0655
PM7_Back_Donation_Energy_ev	-1.395625
PM7_Electrophilicity_ev	1.4803663457232423
OPENEYE_Name	azepan-2-one
SMILES	C1(=O)CCCCCN1
Canonical_SMILES	O=C1CCCCCN1
InChI	1/C6H11NO/c8-6-4-2-1-3-5-7-6/h1-5H2,(H,7,8)/f/h7H
InChI_3D	1S/C6H11NO/c8-6-4-2-1-3-5-7-6/h1-5H2,(H,7,8)
AuxInfo	1/1/N:4,3,5,2,6,1,7,8/F:m/rA:19nCCCCCCNOHHHHHHHHHHH/rB:s1;s2;s3;s4;s5;s1s6;d1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;/rC:-.3849,1.7722,0;-.6197,.7929,0;;1.0058,-.0072,0;1.6419,.7688,0;1.4246,1.748,0;.5218,2.194,0;-1.1591,2.4051,0;-.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;.5277,2.694,0;
Duplicates	ChEBI28579
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028500-0000028749/ChEBI28579.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028500-0000028749/ChEBI28579.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028500-0000028749/ChEBI28579.sdf