CompChem-Database: compound details

CompChem-Database: details for selected entry

DB08944_p0 (8561)

Formula C₁₆H₂₄N₂

MW 244.38

InChIKey WFLSCFISQHLEED-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 42

Number_Heavy_Atoms 18

Number_Rings 1

Number_Bonds 42

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 2

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 4.1

logP 3.44418

PSA 27.03

MR 77.199

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 26.98454

PM7_Total_Energy_ev -2661.08284

PM7_Electronic_Energy_ev -20887.53768

PM7_Dipole_Debye 4.53787

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.645

PM7_LUMO_Energy_ev -0.03

PM7_COSMO_Area_square_ang 288.73

PM7_COSMO_Volue_cubic_ang 351.22

PM7_Electron_Affinity_ev 0.03

PM7_Ionization_Energy_ev 8.645

PM7_Energy_Gap_ev 8.615

PM7_Global_Hardness_ev 4.3075

PM7_Global_Softness_ev 0.2321532211259431

PM7_Chemical_Potential_ev -4.3375

PM7_Electronigativity_ev 4.3375

PM7_Back_Donation_Energy_ev -1.076875

PM7_Electrophilicity_ev 2.1838544689495065

OPENEYE_Name (2~{R},4~{S})-4-(dimethylamino)-2-isopropyl-2-phenyl-pentanenitrile

SMILES C(#N)C(c1ccccc1)(CC(C)N(C)C)C(C)C

Canonical_SMILES CC([C@](c1ccccc1)(C#N)C[C@@H](N(C)C)C)C

InChI 1/C16H24N2/c1-13(2)16(12-17,11-14(3)18(4)5)15-9-7-6-8-10-15/h6-10,13-14H,11H2,1-5H3

InChI_3D 1S/C16H24N2/c1-13(2)16(12-17,11-14(3)18(4)5)15-9-7-6-8-10-15/h6-10,13-14H,11H2,1-5H3/t14-,16+/m0/s1

AuxInfo 1/0/N:8,9,10,11,12,2,3,4,5,6,13,1,14,15,7,16,17,18/E:(1,2)(4,5)(7,8)(9,10)/rA:42cCCCCCCCCCCCCCCCCNNHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;s2;s3;d4;d5s6;;;;;;;s8s9;s10s13;s1s7s13s14;t1;s11s12s15;s2;s3;s4;s5;s6;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s14;s15;/rC:0,4.7604,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-1,4.7604,0;-2,3.7604,0;2,4.7604,0;3.5,4.6264,0;3.5,2.8944,0;1,3.7604,0;-1,3.7604,0;2,3.7604,0;0,3.7604,0;0,5.7604,0;3,3.7604,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.5,4.7604,0;-1.5,4.7604,0;-1,5.2604,0;-2,4.2604,0;-2,3.2604,0;-2.5,3.7604,0;2.5,4.7604,0;1.5,4.7604,0;2,5.2604,0;3.067,4.8764,0;3.933,4.3764,0;3.75,5.0594,0;3.067,2.6444,0;3.933,3.1444,0;3.75,2.4614,0;1,3.2604,0;1,4.2604,0;-1,3.2604,0;2,3.2604,0;

Duplicates DB08944_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08944_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08944_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08944_p0.sdf

Formula	C₁₆H₂₄N₂
MW	244.38
InChIKey	WFLSCFISQHLEED-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	42
Number_Heavy_Atoms	18
Number_Rings	1
Number_Bonds	42
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	2
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	4.1
logP	3.44418
PSA	27.03
MR	77.199
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	26.98454
PM7_Total_Energy_ev	-2661.08284
PM7_Electronic_Energy_ev	-20887.53768
PM7_Dipole_Debye	4.53787
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.645
PM7_LUMO_Energy_ev	-0.03
PM7_COSMO_Area_square_ang	288.73
PM7_COSMO_Volue_cubic_ang	351.22
PM7_Electron_Affinity_ev	0.03
PM7_Ionization_Energy_ev	8.645
PM7_Energy_Gap_ev	8.615
PM7_Global_Hardness_ev	4.3075
PM7_Global_Softness_ev	0.2321532211259431
PM7_Chemical_Potential_ev	-4.3375
PM7_Electronigativity_ev	4.3375
PM7_Back_Donation_Energy_ev	-1.076875
PM7_Electrophilicity_ev	2.1838544689495065
OPENEYE_Name	(2~{R},4~{S})-4-(dimethylamino)-2-isopropyl-2-phenyl-pentanenitrile
SMILES	C(#N)C(c1ccccc1)(CC(C)N(C)C)C(C)C
Canonical_SMILES	CC([C@](c1ccccc1)(C#N)C[C@@H](N(C)C)C)C
InChI	1/C16H24N2/c1-13(2)16(12-17,11-14(3)18(4)5)15-9-7-6-8-10-15/h6-10,13-14H,11H2,1-5H3
InChI_3D	1S/C16H24N2/c1-13(2)16(12-17,11-14(3)18(4)5)15-9-7-6-8-10-15/h6-10,13-14H,11H2,1-5H3/t14-,16+/m0/s1
AuxInfo	1/0/N:8,9,10,11,12,2,3,4,5,6,13,1,14,15,7,16,17,18/E:(1,2)(4,5)(7,8)(9,10)/rA:42cCCCCCCCCCCCCCCCCNNHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;s2;s3;d4;d5s6;;;;;;;s8s9;s10s13;s1s7s13s14;t1;s11s12s15;s2;s3;s4;s5;s6;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s14;s15;/rC:0,4.7604,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-1,4.7604,0;-2,3.7604,0;2,4.7604,0;3.5,4.6264,0;3.5,2.8944,0;1,3.7604,0;-1,3.7604,0;2,3.7604,0;0,3.7604,0;0,5.7604,0;3,3.7604,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.5,4.7604,0;-1.5,4.7604,0;-1,5.2604,0;-2,4.2604,0;-2,3.2604,0;-2.5,3.7604,0;2.5,4.7604,0;1.5,4.7604,0;2,5.2604,0;3.067,4.8764,0;3.933,4.3764,0;3.75,5.0594,0;3.067,2.6444,0;3.933,3.1444,0;3.75,2.4614,0;1,3.2604,0;1,4.2604,0;-1,3.2604,0;2,3.2604,0;
Duplicates	DB08944_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08944_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08944_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08944_p0.sdf