CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI453011 (108743)

Formula C₁₂H₁₇NO₂

MW 207.27

InChIKey SCKYRAXSEDYPSA-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 32

Number_Heavy_Atoms 15

Number_Rings 2

Number_Bonds 33

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 1.98

logP 2.4417

PSA 42.23

MR 60.0977

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -56.50644

PM7_Total_Energy_ev -2479.61243

PM7_Electronic_Energy_ev -15913.8378

PM7_Dipole_Debye 4.50123

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.003

PM7_LUMO_Energy_ev -0.181

PM7_COSMO_Area_square_ang 240.66

PM7_COSMO_Volue_cubic_ang 259.46

PM7_Electron_Affinity_ev 0.181

PM7_Ionization_Energy_ev 9.003

PM7_Energy_Gap_ev 8.822

PM7_Global_Hardness_ev 4.411

PM7_Global_Softness_ev 0.22670596236681026

PM7_Chemical_Potential_ev -4.592

PM7_Electronigativity_ev 4.592

PM7_Back_Donation_Energy_ev -1.10275

PM7_Electrophilicity_ev 2.3902135570165495

OPENEYE_Name 6-cyclohexyl-1-hydroxy-4-methyl-pyridin-2-one

SMILES c1c(cc(n(c1=O)O)C2CCCCC2)C

Canonical_SMILES Cc1cc(C2CCCCC2)n(c(=O)c1)O

InChI 1/C12H17NO2/c1-9-7-11(13(15)12(14)8-9)10-5-3-2-4-6-10/h7-8,10,15H,2-6H2,1H3

InChI_3D 1S/C12H17NO2/c1-9-7-11(13(15)12(14)8-9)10-5-3-2-4-6-10/h7-8,10,15H,2-6H2,1H3

AuxInfo 1/0/N:12,6,7,8,9,10,2,1,3,11,4,5,13,14,15/E:(3,4)(5,6)/rA:32nCCCCCCCCCCCCNOOHHHHHHHHHHHHHHHHH/rB:;d1s2;d2;s1;;s6;s6;s7;s8;s4s9s10;s3;s4s5;d5;s13;s1;s2;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s12;s12;s15;/rC:-.8675,.4975,0;.8675,.4975,0;;.8675,1.5027,0;-.8675,1.5027,0;4.3637,2.0144,0;3.7194,1.2496,0;4.0291,2.9568,0;2.7303,1.429,0;3.04,3.1362,0;2.3856,2.3732,0;0,-1,0;0,2.0104,0;-1.735,2.0001,0;0,3.0104,0;-1.3001,.2469,0;1.3001,.2469,0;4.7982,2.2618,0;4.6836,1.6301,0;4.1517,.9983,0;3.5465,.7805,0;4.032,3.4568,0;4.5221,3.0402,0;2.7289,.929,0;2.2378,1.3427,0;2.6092,3.39,0;3.2142,3.6048,0;2.0669,2.7585,0;.5,-1,0;0,-1.5,0;-.5,-1,0;-.433,3.2604,0;

Duplicates ChEBI453011

mol2_Path /CCDB/ChEBI/Database/Compound-0000450000-0000499999/Compound-0000453000-0000453249/ChEBI453011.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000450000-0000499999/Compound-0000453000-0000453249/ChEBI453011.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000450000-0000499999/Compound-0000453000-0000453249/ChEBI453011.sdf

Formula	C₁₂H₁₇NO₂
MW	207.27
InChIKey	SCKYRAXSEDYPSA-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	32
Number_Heavy_Atoms	15
Number_Rings	2
Number_Bonds	33
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	1.98
logP	2.4417
PSA	42.23
MR	60.0977
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-56.50644
PM7_Total_Energy_ev	-2479.61243
PM7_Electronic_Energy_ev	-15913.8378
PM7_Dipole_Debye	4.50123
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.003
PM7_LUMO_Energy_ev	-0.181
PM7_COSMO_Area_square_ang	240.66
PM7_COSMO_Volue_cubic_ang	259.46
PM7_Electron_Affinity_ev	0.181
PM7_Ionization_Energy_ev	9.003
PM7_Energy_Gap_ev	8.822
PM7_Global_Hardness_ev	4.411
PM7_Global_Softness_ev	0.22670596236681026
PM7_Chemical_Potential_ev	-4.592
PM7_Electronigativity_ev	4.592
PM7_Back_Donation_Energy_ev	-1.10275
PM7_Electrophilicity_ev	2.3902135570165495
OPENEYE_Name	6-cyclohexyl-1-hydroxy-4-methyl-pyridin-2-one
SMILES	c1c(cc(n(c1=O)O)C2CCCCC2)C
Canonical_SMILES	Cc1cc(C2CCCCC2)n(c(=O)c1)O
InChI	1/C12H17NO2/c1-9-7-11(13(15)12(14)8-9)10-5-3-2-4-6-10/h7-8,10,15H,2-6H2,1H3
InChI_3D	1S/C12H17NO2/c1-9-7-11(13(15)12(14)8-9)10-5-3-2-4-6-10/h7-8,10,15H,2-6H2,1H3
AuxInfo	1/0/N:12,6,7,8,9,10,2,1,3,11,4,5,13,14,15/E:(3,4)(5,6)/rA:32nCCCCCCCCCCCCNOOHHHHHHHHHHHHHHHHH/rB:;d1s2;d2;s1;;s6;s6;s7;s8;s4s9s10;s3;s4s5;d5;s13;s1;s2;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s12;s12;s15;/rC:-.8675,.4975,0;.8675,.4975,0;;.8675,1.5027,0;-.8675,1.5027,0;4.3637,2.0144,0;3.7194,1.2496,0;4.0291,2.9568,0;2.7303,1.429,0;3.04,3.1362,0;2.3856,2.3732,0;0,-1,0;0,2.0104,0;-1.735,2.0001,0;0,3.0104,0;-1.3001,.2469,0;1.3001,.2469,0;4.7982,2.2618,0;4.6836,1.6301,0;4.1517,.9983,0;3.5465,.7805,0;4.032,3.4568,0;4.5221,3.0402,0;2.7289,.929,0;2.2378,1.3427,0;2.6092,3.39,0;3.2142,3.6048,0;2.0669,2.7585,0;.5,-1,0;0,-1.5,0;-.5,-1,0;-.433,3.2604,0;
Duplicates	ChEBI453011
mol2_Path	/CCDB/ChEBI/Database/Compound-0000450000-0000499999/Compound-0000453000-0000453249/ChEBI453011.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000450000-0000499999/Compound-0000453000-0000453249/ChEBI453011.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000450000-0000499999/Compound-0000453000-0000453249/ChEBI453011.sdf