CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI27415_s0 (7586)

Formula C₁₃H₁₇N

MW 187.28

InChIKey PKQKHWNHCKNYSW-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 31

Number_Heavy_Atoms 14

Number_Rings 1

Number_Bonds 31

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 1

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 1

Lipinski_Violations 0

XLogP3 0

XLogP 3.64

logP 3.51218

PSA 23.79

MR 60.158

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 18.03664

PM7_Total_Energy_ev -2012.50047

PM7_Electronic_Energy_ev -12612.82816

PM7_Dipole_Debye 4.17846

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.561

PM7_LUMO_Energy_ev -0.027

PM7_COSMO_Area_square_ang 250.33

PM7_COSMO_Volue_cubic_ang 268.01

PM7_Electron_Affinity_ev 0.027

PM7_Ionization_Energy_ev 9.561

PM7_Energy_Gap_ev 9.534

PM7_Global_Hardness_ev 4.767

PM7_Global_Softness_ev 0.20977554017201594

PM7_Chemical_Potential_ev -4.794

PM7_Electronigativity_ev 4.794

PM7_Back_Donation_Energy_ev -1.19175

PM7_Electrophilicity_ev 2.410576463184393

OPENEYE_Name (2~{S})-2-(4-isobutylphenyl)propanenitrile

SMILES C(#N)C(c1ccc(cc1)CC(C)C)C

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

InChI 1/C13H17N/c1-10(2)8-12-4-6-13(7-5-12)11(3)9-14/h4-7,10-11H,8H2,1-3H3

InChI_3D 1S/C13H17N/c1-10(2)8-12-4-6-13(7-5-12)11(3)9-14/h4-7,10-11H,8H2,1-3H3/t11-/m1/s1

AuxInfo 1/0/N:9,10,8,2,3,4,5,11,1,13,12,6,7,14/E:(1,2)(4,5)(6,7)/rA:31cCCCCCCCCCCCCCNHHHHHHHHHHHHHHHHH/rB:;;d2;s3;s2d3;s4d5;;;;s6;s1s7s8;s9s10s11;t1;s2;s3;s4;s5;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s12;s13;/rC:-1,3.0104,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;0,4.0104,0;1,-2,0;-1,-2,0;0,-1,0;0,3.0104,0;0,-2,0;-2,3.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.5,4.0104,0;.5,4.0104,0;0,4.5104,0;1,-1.5,0;1,-2.5,0;1.5,-2,0;-1,-2.5,0;-1,-1.5,0;-1.5,-2,0;.5,-1,0;-.5,-1,0;.5,3.0104,0;0,-2.5,0;

Duplicates ChEBI27415_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027250-0000027499/ChEBI27415_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027250-0000027499/ChEBI27415_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027250-0000027499/ChEBI27415_s0.sdf

Formula	C₁₃H₁₇N
MW	187.28
InChIKey	PKQKHWNHCKNYSW-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	31
Number_Heavy_Atoms	14
Number_Rings	1
Number_Bonds	31
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	1
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	1
Lipinski_Violations	0
XLogP3	0
XLogP	3.64
logP	3.51218
PSA	23.79
MR	60.158
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	18.03664
PM7_Total_Energy_ev	-2012.50047
PM7_Electronic_Energy_ev	-12612.82816
PM7_Dipole_Debye	4.17846
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.561
PM7_LUMO_Energy_ev	-0.027
PM7_COSMO_Area_square_ang	250.33
PM7_COSMO_Volue_cubic_ang	268.01
PM7_Electron_Affinity_ev	0.027
PM7_Ionization_Energy_ev	9.561
PM7_Energy_Gap_ev	9.534
PM7_Global_Hardness_ev	4.767
PM7_Global_Softness_ev	0.20977554017201594
PM7_Chemical_Potential_ev	-4.794
PM7_Electronigativity_ev	4.794
PM7_Back_Donation_Energy_ev	-1.19175
PM7_Electrophilicity_ev	2.410576463184393
OPENEYE_Name	(2~{S})-2-(4-isobutylphenyl)propanenitrile
SMILES	C(#N)C(c1ccc(cc1)CC(C)C)C
Canonical_SMILES	N#C[C@H](c1ccc(cc1)CC(C)C)C
InChI	1/C13H17N/c1-10(2)8-12-4-6-13(7-5-12)11(3)9-14/h4-7,10-11H,8H2,1-3H3
InChI_3D	1S/C13H17N/c1-10(2)8-12-4-6-13(7-5-12)11(3)9-14/h4-7,10-11H,8H2,1-3H3/t11-/m1/s1
AuxInfo	1/0/N:9,10,8,2,3,4,5,11,1,13,12,6,7,14/E:(1,2)(4,5)(6,7)/rA:31cCCCCCCCCCCCCCNHHHHHHHHHHHHHHHHH/rB:;;d2;s3;s2d3;s4d5;;;;s6;s1s7s8;s9s10s11;t1;s2;s3;s4;s5;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s12;s13;/rC:-1,3.0104,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;0,4.0104,0;1,-2,0;-1,-2,0;0,-1,0;0,3.0104,0;0,-2,0;-2,3.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.5,4.0104,0;.5,4.0104,0;0,4.5104,0;1,-1.5,0;1,-2.5,0;1.5,-2,0;-1,-2.5,0;-1,-1.5,0;-1.5,-2,0;.5,-1,0;-.5,-1,0;.5,3.0104,0;0,-2.5,0;
Duplicates	ChEBI27415_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027250-0000027499/ChEBI27415_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027250-0000027499/ChEBI27415_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027250-0000027499/ChEBI27415_s0.sdf