CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI31398_m1 (9380)

Formula C₁₂H₁₆NO₂

MW 206.26

InChIKey USUWCRYVPHKJCJ-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge -1

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 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 2.66

logP 2.4417

PSA 42.23

MR 60.0977

ABS 0.85

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -71.93271

PM7_Total_Energy_ev -2466.99051

PM7_Electronic_Energy_ev -15515.40785

PM7_Dipole_Debye 12.29845

PM7_Point_Group C1

PM7_HOMO_Energy_ev -3.127

PM7_LUMO_Energy_ev 4.297

PM7_COSMO_Area_square_ang 240.64

PM7_COSMO_Volue_cubic_ang 259.01

PM7_Electron_Affinity_ev -4.297

PM7_Ionization_Energy_ev 3.127

PM7_Energy_Gap_ev 7.424

PM7_Global_Hardness_ev 3.712

PM7_Global_Softness_ev 0.26939655172413796

PM7_Chemical_Potential_ev 0.585

PM7_Electronigativity_ev -0.585

PM7_Back_Donation_Energy_ev -0.928

PM7_Electrophilicity_ev 0.04609711745689655

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

SMILES c1c(cc(n(c1=O)[O-])C2CCCCC2)C

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

InChI 1/C12H16NO2/c1-9-7-11(13(15)12(14)8-9)10-5-3-2-4-6-10/h7-8,10H,2-6H2,1H3/q-1

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:12,6,7,8,9,10,2,1,3,11,4,5,13,15,14/E:(3,4)(5,6)/CRV:15-1/rA:31nCCCCCCCCCCCCNO-OHHHHHHHHHHHHHHHH/rB:;d1s2;d2;s1;;s6;s6;s7;s8;s4s9s10;s3;s4s5;s13;d5;s1;s2;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s12;s12;/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;0,3.0104,0;-1.735,2.0001,0;-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;

Duplicates ChEBI31398_m1

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031250-0000031499/ChEBI31398_m1.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031250-0000031499/ChEBI31398_m1.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031250-0000031499/ChEBI31398_m1.sdf

Formula	C₁₂H₁₆NO₂
MW	206.26
InChIKey	USUWCRYVPHKJCJ-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	-1
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	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	2.66
logP	2.4417
PSA	42.23
MR	60.0977
ABS	0.85
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-71.93271
PM7_Total_Energy_ev	-2466.99051
PM7_Electronic_Energy_ev	-15515.40785
PM7_Dipole_Debye	12.29845
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-3.127
PM7_LUMO_Energy_ev	4.297
PM7_COSMO_Area_square_ang	240.64
PM7_COSMO_Volue_cubic_ang	259.01
PM7_Electron_Affinity_ev	-4.297
PM7_Ionization_Energy_ev	3.127
PM7_Energy_Gap_ev	7.424
PM7_Global_Hardness_ev	3.712
PM7_Global_Softness_ev	0.26939655172413796
PM7_Chemical_Potential_ev	0.585
PM7_Electronigativity_ev	-0.585
PM7_Back_Donation_Energy_ev	-0.928
PM7_Electrophilicity_ev	0.04609711745689655
OPENEYE_Name	6-cyclohexyl-4-methyl-1-oxido-pyridin-2-one
SMILES	c1c(cc(n(c1=O)[O-])C2CCCCC2)C
Canonical_SMILES	Cc1cc(C2CCCCC2)n(c(=O)c1)O
InChI	1/C12H16NO2/c1-9-7-11(13(15)12(14)8-9)10-5-3-2-4-6-10/h7-8,10H,2-6H2,1H3/q-1
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:12,6,7,8,9,10,2,1,3,11,4,5,13,15,14/E:(3,4)(5,6)/CRV:15-1/rA:31nCCCCCCCCCCCCNO-OHHHHHHHHHHHHHHHH/rB:;d1s2;d2;s1;;s6;s6;s7;s8;s4s9s10;s3;s4s5;s13;d5;s1;s2;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s12;s12;/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;0,3.0104,0;-1.735,2.0001,0;-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;
Duplicates	ChEBI31398_m1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031250-0000031499/ChEBI31398_m1.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031250-0000031499/ChEBI31398_m1.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031250-0000031499/ChEBI31398_m1.sdf