CompChem-Database: compound details

CompChem-Database: details for selected entry

DB08347_p0_t0 (7934)

Formula C₁₆H₂₁N₃O₂

MW 287.36

InChIKey CQEFAUFOQSCRMZ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 42

Number_Heavy_Atoms 21

Number_Rings 2

Number_Bonds 43

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 5

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 1.41

logP 1.79308

PSA 77.64

MR 85.7205

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -10.97498

PM7_Total_Energy_ev -3396.37598

PM7_Electronic_Energy_ev -25253.54569

PM7_Dipole_Debye 5.69941

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.284

PM7_LUMO_Energy_ev -1.359

PM7_COSMO_Area_square_ang 324.51

PM7_COSMO_Volue_cubic_ang 376.44

PM7_Electron_Affinity_ev 1.359

PM7_Ionization_Energy_ev 9.284

PM7_Energy_Gap_ev 7.925

PM7_Global_Hardness_ev 3.9625

PM7_Global_Softness_ev 0.25236593059936907

PM7_Chemical_Potential_ev -5.3215

PM7_Electronigativity_ev 5.3215

PM7_Back_Donation_Energy_ev -0.990625

PM7_Electrophilicity_ev 3.5732949211356466

OPENEYE_Name 4-[(2~{S})-3-(~{tert}-butylamino)-2-hydroxy-propoxy]-3~{H}-indole-2-carbonitrile

SMILES C(#N)C1=Nc2cccc(c2C1)OCC(CNC(C)(C)C)O

Canonical_SMILES O[C@H](COc1cccc2c1CC(=N2)C#N)CNC(C)(C)C

InChI 1/C16H21N3O2/c1-16(2,3)18-9-12(20)10-21-15-6-4-5-14-13(15)7-11(8-17)19-14/h4-6,12,18,20H,7,9-10H2,1-3H3

InChI_3D 1S/C16H21N3O2/c1-16(2,3)18-9-12(20)10-21-15-6-4-5-14-13(15)7-11(8-17)19-14/h4-6,12,18,20H,7,9-10H2,1-3H3/t12-/m0/s1

AuxInfo 1/0/N:10,11,12,2,3,4,9,1,13,14,8,15,5,6,7,16,17,19,18,20,21/E:(1,2,3)/rA:42cCCCCCCCCCCCCCCCCNNNOOHHHHHHHHHHHHHHHHHHHHH/rB:;d2;s2;;s3d5;d4s5;s1;s5s8;;;;;;s13s14;s10s11s12;t1;s6d8;s13s16;s15;s7s14;s2;s3;s4;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s14;s14;s15;s19;s20;/rC:4.2858,.5024,0;0,1.0058,0;.868,1.5138,0;;1.736,-.0012,0;1.736,1.0058,0;.868,-.4978,0;3.2858,.5023,0;2.6938,-.3125,0;4.3291,-6.2496,0;5.3296,-5.2501,0;3.3296,-5.2491,0;3.4644,-3.7492,0;1.7329,-2.7483,0;2.5986,-3.2487,0;4.3296,-5.2496,0;5.2858,.5024,0;2.6938,1.3169,0;4.3301,-4.2496,0;2.0982,-4.1145,0;.8671,-2.2478,0;-.4337,1.2545,0;.868,2.0138,0;-.4327,-.2506,0;3.1268,-.5625,0;2.4904,-.7693,0;3.8291,-6.2493,0;4.8291,-6.2499,0;4.3288,-6.7496,0;5.3294,-5.7501,0;5.3299,-4.7501,0;5.8296,-5.2504,0;3.3299,-4.7491,0;3.3294,-5.7491,0;2.8296,-5.2488,0;3.2142,-4.182,0;3.7146,-3.3163,0;1.4826,-3.1811,0;1.9831,-2.3154,0;2.8488,-2.8158,0;4.7633,-3.9998,0;1.5982,-4.1142,0;

Duplicates DB08347_p0_t0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08347_p0_t0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08347_p0_t0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08347_p0_t0.sdf

Formula	C₁₆H₂₁N₃O₂
MW	287.36
InChIKey	CQEFAUFOQSCRMZ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	42
Number_Heavy_Atoms	21
Number_Rings	2
Number_Bonds	43
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	5
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	1.41
logP	1.79308
PSA	77.64
MR	85.7205
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-10.97498
PM7_Total_Energy_ev	-3396.37598
PM7_Electronic_Energy_ev	-25253.54569
PM7_Dipole_Debye	5.69941
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.284
PM7_LUMO_Energy_ev	-1.359
PM7_COSMO_Area_square_ang	324.51
PM7_COSMO_Volue_cubic_ang	376.44
PM7_Electron_Affinity_ev	1.359
PM7_Ionization_Energy_ev	9.284
PM7_Energy_Gap_ev	7.925
PM7_Global_Hardness_ev	3.9625
PM7_Global_Softness_ev	0.25236593059936907
PM7_Chemical_Potential_ev	-5.3215
PM7_Electronigativity_ev	5.3215
PM7_Back_Donation_Energy_ev	-0.990625
PM7_Electrophilicity_ev	3.5732949211356466
OPENEYE_Name	4-[(2~{S})-3-(~{tert}-butylamino)-2-hydroxy-propoxy]-3~{H}-indole-2-carbonitrile
SMILES	C(#N)C1=Nc2cccc(c2C1)OCC(CNC(C)(C)C)O
Canonical_SMILES	O[C@H](COc1cccc2c1CC(=N2)C#N)CNC(C)(C)C
InChI	1/C16H21N3O2/c1-16(2,3)18-9-12(20)10-21-15-6-4-5-14-13(15)7-11(8-17)19-14/h4-6,12,18,20H,7,9-10H2,1-3H3
InChI_3D	1S/C16H21N3O2/c1-16(2,3)18-9-12(20)10-21-15-6-4-5-14-13(15)7-11(8-17)19-14/h4-6,12,18,20H,7,9-10H2,1-3H3/t12-/m0/s1
AuxInfo	1/0/N:10,11,12,2,3,4,9,1,13,14,8,15,5,6,7,16,17,19,18,20,21/E:(1,2,3)/rA:42cCCCCCCCCCCCCCCCCNNNOOHHHHHHHHHHHHHHHHHHHHH/rB:;d2;s2;;s3d5;d4s5;s1;s5s8;;;;;;s13s14;s10s11s12;t1;s6d8;s13s16;s15;s7s14;s2;s3;s4;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s14;s14;s15;s19;s20;/rC:4.2858,.5024,0;0,1.0058,0;.868,1.5138,0;;1.736,-.0012,0;1.736,1.0058,0;.868,-.4978,0;3.2858,.5023,0;2.6938,-.3125,0;4.3291,-6.2496,0;5.3296,-5.2501,0;3.3296,-5.2491,0;3.4644,-3.7492,0;1.7329,-2.7483,0;2.5986,-3.2487,0;4.3296,-5.2496,0;5.2858,.5024,0;2.6938,1.3169,0;4.3301,-4.2496,0;2.0982,-4.1145,0;.8671,-2.2478,0;-.4337,1.2545,0;.868,2.0138,0;-.4327,-.2506,0;3.1268,-.5625,0;2.4904,-.7693,0;3.8291,-6.2493,0;4.8291,-6.2499,0;4.3288,-6.7496,0;5.3294,-5.7501,0;5.3299,-4.7501,0;5.8296,-5.2504,0;3.3299,-4.7491,0;3.3294,-5.7491,0;2.8296,-5.2488,0;3.2142,-4.182,0;3.7146,-3.3163,0;1.4826,-3.1811,0;1.9831,-2.3154,0;2.8488,-2.8158,0;4.7633,-3.9998,0;1.5982,-4.1142,0;
Duplicates	DB08347_p0_t0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08347_p0_t0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08347_p0_t0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08347_p0_t0.sdf