CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI5362_s0 (2267)

Formula C₁₃H₁₆N₂O

MW 216.28

InChIKey HNFAREZIVBKEJQ-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 32

Number_Heavy_Atoms 16

Number_Rings 2

Number_Bonds 33

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 1

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 1.89

logP 2.38068

PSA 47.26

MR 66.719

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 11.14234

PM7_Total_Energy_ev -2479.51614

PM7_Electronic_Energy_ev -16115.33798

PM7_Dipole_Debye 3.97211

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.185

PM7_LUMO_Energy_ev -0.206

PM7_COSMO_Area_square_ang 254.38

PM7_COSMO_Volue_cubic_ang 279.87

PM7_Electron_Affinity_ev 0.206

PM7_Ionization_Energy_ev 9.185

PM7_Energy_Gap_ev 8.979

PM7_Global_Hardness_ev 4.4895

PM7_Global_Softness_ev 0.22274195344693173

PM7_Chemical_Potential_ev -4.6955

PM7_Electronigativity_ev 4.6955

PM7_Back_Donation_Energy_ev -1.122375

PM7_Electrophilicity_ev 2.455476138768237

OPENEYE_Name (2~{R})-2-(4-hydroxyphenyl)-2-(1-piperidyl)acetonitrile

SMILES C(#N)C(c1ccc(cc1)O)N2CCCCC2

Canonical_SMILES N#C[C@@H](c1ccc(cc1)O)N1CCCCC1

InChI 1/C13H16N2O/c14-10-13(15-8-2-1-3-9-15)11-4-6-12(16)7-5-11/h4-7,13,16H,1-3,8-9H2

InChI_3D 1S/C13H16N2O/c14-10-13(15-8-2-1-3-9-15)11-4-6-12(16)7-5-11/h4-7,13,16H,1-3,8-9H2/t13-/m0/s1

AuxInfo 1/0/N:8,9,10,2,3,4,5,11,12,1,6,7,13,14,15,16/E:(2,3)(4,5)(6,7)(8,9)/rA:32cCCCCCCCCCCCCCNNOHHHHHHHHHHHHHHHH/rB:;;d2;s3;s2d3;s4d5;;s8;s8;s9;s10;s1s6;t1;s11s12s13;s7;s2;s3;s4;s5;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s16;/rC:-1,3.0104,0;-.8675,4.5079,0;.8675,4.5079,0;-.8675,5.5131,0;.8675,5.5131,0;0,4.0104,0;0,6.0208,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,3.0104,0;-2,3.0104,0;0,2.0104,0;0,7.0208,0;-1.3001,4.2573,0;1.3001,4.2573,0;-1.3012,5.7618,0;1.3012,5.7618,0;.321,-.3833,0;-.321,-.3833,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;.5,3.0104,0;-.433,7.2708,0;

Duplicates ChEBI5362_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005250-0000005499/ChEBI5362_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005250-0000005499/ChEBI5362_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005250-0000005499/ChEBI5362_s0.sdf

Formula	C₁₃H₁₆N₂O
MW	216.28
InChIKey	HNFAREZIVBKEJQ-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	32
Number_Heavy_Atoms	16
Number_Rings	2
Number_Bonds	33
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	1
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	1.89
logP	2.38068
PSA	47.26
MR	66.719
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	11.14234
PM7_Total_Energy_ev	-2479.51614
PM7_Electronic_Energy_ev	-16115.33798
PM7_Dipole_Debye	3.97211
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.185
PM7_LUMO_Energy_ev	-0.206
PM7_COSMO_Area_square_ang	254.38
PM7_COSMO_Volue_cubic_ang	279.87
PM7_Electron_Affinity_ev	0.206
PM7_Ionization_Energy_ev	9.185
PM7_Energy_Gap_ev	8.979
PM7_Global_Hardness_ev	4.4895
PM7_Global_Softness_ev	0.22274195344693173
PM7_Chemical_Potential_ev	-4.6955
PM7_Electronigativity_ev	4.6955
PM7_Back_Donation_Energy_ev	-1.122375
PM7_Electrophilicity_ev	2.455476138768237
OPENEYE_Name	(2~{R})-2-(4-hydroxyphenyl)-2-(1-piperidyl)acetonitrile
SMILES	C(#N)C(c1ccc(cc1)O)N2CCCCC2
Canonical_SMILES	N#C[C@@H](c1ccc(cc1)O)N1CCCCC1
InChI	1/C13H16N2O/c14-10-13(15-8-2-1-3-9-15)11-4-6-12(16)7-5-11/h4-7,13,16H,1-3,8-9H2
InChI_3D	1S/C13H16N2O/c14-10-13(15-8-2-1-3-9-15)11-4-6-12(16)7-5-11/h4-7,13,16H,1-3,8-9H2/t13-/m0/s1
AuxInfo	1/0/N:8,9,10,2,3,4,5,11,12,1,6,7,13,14,15,16/E:(2,3)(4,5)(6,7)(8,9)/rA:32cCCCCCCCCCCCCCNNOHHHHHHHHHHHHHHHH/rB:;;d2;s3;s2d3;s4d5;;s8;s8;s9;s10;s1s6;t1;s11s12s13;s7;s2;s3;s4;s5;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s16;/rC:-1,3.0104,0;-.8675,4.5079,0;.8675,4.5079,0;-.8675,5.5131,0;.8675,5.5131,0;0,4.0104,0;0,6.0208,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,3.0104,0;-2,3.0104,0;0,2.0104,0;0,7.0208,0;-1.3001,4.2573,0;1.3001,4.2573,0;-1.3012,5.7618,0;1.3012,5.7618,0;.321,-.3833,0;-.321,-.3833,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;.5,3.0104,0;-.433,7.2708,0;
Duplicates	ChEBI5362_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005250-0000005499/ChEBI5362_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005250-0000005499/ChEBI5362_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005250-0000005499/ChEBI5362_s0.sdf