CompChem-Database: compound details

CompChem-Database: details for selected entry

DB08347_p7_t0 (7936)

Formula C₁₆H₂₂N₃O₂

MW 288.37

InChIKey CQEFAUFOQSCRMZ-WBCAVEPPNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 43

Number_Heavy_Atoms 21

Number_Rings 2

Number_Bonds 44

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 5

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 1.41

logP 0.37598

PSA 82.22

MR 86.9782

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 133.33202

PM7_Total_Energy_ev -3403.4032

PM7_Electronic_Energy_ev -25679.21579

PM7_Dipole_Debye 17.41149

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.203

PM7_LUMO_Energy_ev -3.712

PM7_COSMO_Area_square_ang 323.36

PM7_COSMO_Volue_cubic_ang 375.78

PM7_Electron_Affinity_ev 3.712

PM7_Ionization_Energy_ev 12.203

PM7_Energy_Gap_ev 8.491

PM7_Global_Hardness_ev 4.2455

PM7_Global_Softness_ev 0.2355435166647038

PM7_Chemical_Potential_ev -7.9575

PM7_Electronigativity_ev 7.9575

PM7_Back_Donation_Energy_ev -1.061375

PM7_Electrophilicity_ev 7.45752046284301

OPENEYE_Name ~{tert}-butyl-[(2~{S})-3-[(2-cyano-3~{H}-indol-4-yl)oxy]-2-hydroxy-propyl]ammonium

SMILES C(#N)C1=Nc2cccc(c2C1)OCC(C[NH2+]C(C)(C)C)O

Canonical_SMILES O[C@@H](C[NH2+]C(C)(C)C)COc1cccc2c1CC(=N2)C#N

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/p+1/fC16H22N3O2/h18H/q+1

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/p+1/t12-/m0/s1

AuxInfo 1/1/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)/F:m/E:m/rA:43cCCCCCCCCCCCCCCCCNNN+OOHHHHHHHHHHHHHHHHHHHHHH/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;s19;/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;2.4989,-6.3288,0;2.8657,-4.9629,0;1.1331,-5.962,0;1.0003,-3.7299,0;.0012,-1.9973,0;.5007,-2.8636,0;1.9994,-5.4625,0;5.2858,.5024,0;2.6938,1.3169,0;1.4998,-4.5962,0;1.367,-2.3641,0;.8675,-1.4978,0;-.4337,1.2545,0;.868,2.0138,0;-.4327,-.2506,0;3.1268,-.5625,0;2.4904,-.7693,0;2.0658,-6.5786,0;2.9321,-6.079,0;2.7487,-6.7619,0;3.1154,-5.3961,0;2.6159,-4.5298,0;3.2988,-4.7132,0;1.3829,-6.3952,0;.8833,-5.5289,0;.7,-6.2118,0;.5671,-3.9797,0;1.4334,-3.4801,0;-.4319,-2.2471,0;-.2486,-1.5642,0;.0676,-3.1134,0;1.0667,-4.846,0;1.7999,-2.6143,0;1.933,-4.3464,0;

Duplicates DB08347_p7_t0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08347_p7_t0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08347_p7_t0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08347_p7_t0.sdf

Formula	C₁₆H₂₂N₃O₂
MW	288.37
InChIKey	CQEFAUFOQSCRMZ-WBCAVEPPNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	43
Number_Heavy_Atoms	21
Number_Rings	2
Number_Bonds	44
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	5
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	1.41
logP	0.37598
PSA	82.22
MR	86.9782
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	133.33202
PM7_Total_Energy_ev	-3403.4032
PM7_Electronic_Energy_ev	-25679.21579
PM7_Dipole_Debye	17.41149
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.203
PM7_LUMO_Energy_ev	-3.712
PM7_COSMO_Area_square_ang	323.36
PM7_COSMO_Volue_cubic_ang	375.78
PM7_Electron_Affinity_ev	3.712
PM7_Ionization_Energy_ev	12.203
PM7_Energy_Gap_ev	8.491
PM7_Global_Hardness_ev	4.2455
PM7_Global_Softness_ev	0.2355435166647038
PM7_Chemical_Potential_ev	-7.9575
PM7_Electronigativity_ev	7.9575
PM7_Back_Donation_Energy_ev	-1.061375
PM7_Electrophilicity_ev	7.45752046284301
OPENEYE_Name	~{tert}-butyl-[(2~{S})-3-[(2-cyano-3~{H}-indol-4-yl)oxy]-2-hydroxy-propyl]ammonium
SMILES	C(#N)C1=Nc2cccc(c2C1)OCC(C[NH2+]C(C)(C)C)O
Canonical_SMILES	O[C@@H](C[NH2+]C(C)(C)C)COc1cccc2c1CC(=N2)C#N
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/p+1/fC16H22N3O2/h18H/q+1
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/p+1/t12-/m0/s1
AuxInfo	1/1/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)/F:m/E:m/rA:43cCCCCCCCCCCCCCCCCNNN+OOHHHHHHHHHHHHHHHHHHHHHH/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;s19;/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;2.4989,-6.3288,0;2.8657,-4.9629,0;1.1331,-5.962,0;1.0003,-3.7299,0;.0012,-1.9973,0;.5007,-2.8636,0;1.9994,-5.4625,0;5.2858,.5024,0;2.6938,1.3169,0;1.4998,-4.5962,0;1.367,-2.3641,0;.8675,-1.4978,0;-.4337,1.2545,0;.868,2.0138,0;-.4327,-.2506,0;3.1268,-.5625,0;2.4904,-.7693,0;2.0658,-6.5786,0;2.9321,-6.079,0;2.7487,-6.7619,0;3.1154,-5.3961,0;2.6159,-4.5298,0;3.2988,-4.7132,0;1.3829,-6.3952,0;.8833,-5.5289,0;.7,-6.2118,0;.5671,-3.9797,0;1.4334,-3.4801,0;-.4319,-2.2471,0;-.2486,-1.5642,0;.0676,-3.1134,0;1.0667,-4.846,0;1.7999,-2.6143,0;1.933,-4.3464,0;
Duplicates	DB08347_p7_t0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08347_p7_t0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08347_p7_t0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08347_p7_t0.sdf