CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI190636 (104567)

Formula C₁₁H₁₂N₂O

MW 188.23

InChIKey FHDSHCANNCYFSK-NDKGDYFDNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 26

Number_Heavy_Atoms 14

Number_Rings 1

Number_Bonds 26

Rotat_Bonds 2

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 1.55

logP 1.59188

PSA 56.65

MR 55.8157

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 7.13054

PM7_Total_Energy_ev -2180.22028

PM7_Electronic_Energy_ev -12773.46159

PM7_Dipole_Debye 9.00857

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.412

PM7_LUMO_Energy_ev -0.913

PM7_COSMO_Area_square_ang 227.61

PM7_COSMO_Volue_cubic_ang 245.45

PM7_Electron_Affinity_ev 0.913

PM7_Ionization_Energy_ev 9.412

PM7_Energy_Gap_ev 8.499

PM7_Global_Hardness_ev 4.2495

PM7_Global_Softness_ev 0.23532180256500765

PM7_Chemical_Potential_ev -5.1625

PM7_Electronigativity_ev 5.1625

PM7_Back_Donation_Energy_ev -1.062375

PM7_Electrophilicity_ev 3.1358284798211553

OPENEYE_Name 5-allyl-4,6-dimethyl-2-oxo-1~{H}-pyridine-3-carbonitrile

SMILES C(#N)c1c(c(c([nH]c1=O)C)CC=C)C

Canonical_SMILES C=CCc1c(C)[nH]c(=O)c(c1C)C#N

InChI 1/C11H12N2O/c1-4-5-9-7(2)10(6-12)11(14)13-8(9)3/h4H,1,5H2,2-3H3,(H,13,14)/f/h13H

InChI_3D 1S/C11H12N2O/c1-4-5-9-7(2)10(6-12)11(14)13-8(9)3/h4H,1,5H2,2-3H3,(H,13,14)

AuxInfo 1/1/N:7,9,10,8,11,1,3,5,4,2,6,12,13,14/F:m/rA:26nCCCCCCCCCCCNNOHHHHHHHHHHHH/rB:s1;d2;s3;d4;s2;;d7;s3;s5;s4s8;t1;s5s6;d6;s7;s7;s8;s9;s9;s9;s10;s10;s10;s11;s11;s13;/rC:-1.7328,-.0038,0;-.8675,.4975,0;;.8675,.4975,0;.8675,1.5027,0;-.8675,1.5027,0;2.5966,-1.505,0;2.5981,-.505,0;0,-1,0;2.3856,2.3732,0;1.7328,-.0038,0;-2.5981,-.505,0;0,2.0104,0;-1.735,2.0001,0;3.0293,-1.7556,0;2.1633,-1.7544,0;3.0315,-.2556,0;.5,-1,0;0,-1.5,0;-.5,-1,0;2.1369,2.807,0;2.6343,1.9395,0;2.8194,2.6219,0;1.9834,.4289,0;1.4822,-.4364,0;0,2.5104,0;

Duplicates ChEBI190636

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190500-0000190749/ChEBI190636.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190500-0000190749/ChEBI190636.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190500-0000190749/ChEBI190636.sdf

Formula	C₁₁H₁₂N₂O
MW	188.23
InChIKey	FHDSHCANNCYFSK-NDKGDYFDNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	26
Number_Heavy_Atoms	14
Number_Rings	1
Number_Bonds	26
Rotat_Bonds	2
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	1.55
logP	1.59188
PSA	56.65
MR	55.8157
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	7.13054
PM7_Total_Energy_ev	-2180.22028
PM7_Electronic_Energy_ev	-12773.46159
PM7_Dipole_Debye	9.00857
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.412
PM7_LUMO_Energy_ev	-0.913
PM7_COSMO_Area_square_ang	227.61
PM7_COSMO_Volue_cubic_ang	245.45
PM7_Electron_Affinity_ev	0.913
PM7_Ionization_Energy_ev	9.412
PM7_Energy_Gap_ev	8.499
PM7_Global_Hardness_ev	4.2495
PM7_Global_Softness_ev	0.23532180256500765
PM7_Chemical_Potential_ev	-5.1625
PM7_Electronigativity_ev	5.1625
PM7_Back_Donation_Energy_ev	-1.062375
PM7_Electrophilicity_ev	3.1358284798211553
OPENEYE_Name	5-allyl-4,6-dimethyl-2-oxo-1~{H}-pyridine-3-carbonitrile
SMILES	C(#N)c1c(c(c([nH]c1=O)C)CC=C)C
Canonical_SMILES	C=CCc1c(C)[nH]c(=O)c(c1C)C#N
InChI	1/C11H12N2O/c1-4-5-9-7(2)10(6-12)11(14)13-8(9)3/h4H,1,5H2,2-3H3,(H,13,14)/f/h13H
InChI_3D	1S/C11H12N2O/c1-4-5-9-7(2)10(6-12)11(14)13-8(9)3/h4H,1,5H2,2-3H3,(H,13,14)
AuxInfo	1/1/N:7,9,10,8,11,1,3,5,4,2,6,12,13,14/F:m/rA:26nCCCCCCCCCCCNNOHHHHHHHHHHHH/rB:s1;d2;s3;d4;s2;;d7;s3;s5;s4s8;t1;s5s6;d6;s7;s7;s8;s9;s9;s9;s10;s10;s10;s11;s11;s13;/rC:-1.7328,-.0038,0;-.8675,.4975,0;;.8675,.4975,0;.8675,1.5027,0;-.8675,1.5027,0;2.5966,-1.505,0;2.5981,-.505,0;0,-1,0;2.3856,2.3732,0;1.7328,-.0038,0;-2.5981,-.505,0;0,2.0104,0;-1.735,2.0001,0;3.0293,-1.7556,0;2.1633,-1.7544,0;3.0315,-.2556,0;.5,-1,0;0,-1.5,0;-.5,-1,0;2.1369,2.807,0;2.6343,1.9395,0;2.8194,2.6219,0;1.9834,.4289,0;1.4822,-.4364,0;0,2.5104,0;
Duplicates	ChEBI190636
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190500-0000190749/ChEBI190636.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190500-0000190749/ChEBI190636.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190500-0000190749/ChEBI190636.sdf