CompChem-Database: compound details

CompChem-Database: details for selected entry

DB08347_p0_t1 (7935)

Formula C₁₆H₂₂N₃O₂

MW 288.37

InChIKey QXIUMMLTJVHILT-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 3

HB_Acceptor 2

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 1.89

logP 1.14118

PSA 85.65

MR 83.6069

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 117.44449

PM7_Total_Energy_ev -3404.14829

PM7_Electronic_Energy_ev -25103.07852

PM7_Dipole_Debye 13.59763

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.241

PM7_LUMO_Energy_ev -3.588

PM7_COSMO_Area_square_ang 333.67

PM7_COSMO_Volue_cubic_ang 371.3

PM7_Electron_Affinity_ev 3.588

PM7_Ionization_Energy_ev 11.241

PM7_Energy_Gap_ev 7.653

PM7_Global_Hardness_ev 3.8265

PM7_Global_Softness_ev 0.2613354240167255

PM7_Chemical_Potential_ev -7.4145

PM7_Electronigativity_ev 7.4145

PM7_Back_Donation_Energy_ev -0.956625

PM7_Electrophilicity_ev 7.183432673461388

OPENEYE_Name ~{tert}-butyl-[(2~{S})-3-[(2-cyano-1~{H}-indol-4-yl)oxy]-2-hydroxy-propyl]ammonium

SMILES C(#N)c1cc2c([nH]1)cccc2OCC(C[NH2+]C(C)(C)C)O

Canonical_SMILES N#Cc1[nH]c2c(c1)c(OC[C@H](C[NH2+]C(C)(C)C)O)ccc2

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/h4-7,12,18-20H,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/h4-7,12,18-20H,9-10H2,1-3H3/p+1/t12-/m0/s1

AuxInfo 1/1/N:10,11,12,2,3,4,5,1,13,14,6,15,7,8,9,16,17,19,18,20,21/E:(1,2,3)/F:m/E:m/rA:43cCCCCCCCCCCCCCCCCNNN+OOHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;s2;;s1d5;s5;s3d7;d4s7;;;;;;s13s14;s10s11s12;t1;s6s8;s13s16;s15;s9s14;s2;s3;s4;s5;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s14;s14;s15;s18;s19;s19;s20;/rC:4.2858,.5024,0;0,1.0058,0;.868,1.5138,0;;2.6938,-.3125,0;3.2858,.5023,0;1.736,-.0012,0;1.736,1.0058,0;.868,-.4978,0;-4.3302,-4.4951,0;-2.9644,-4.8618,0;-3.9635,-3.1293,0;-1.7314,-2.9964,0;.0012,-1.9973,0;-.8651,-2.4969,0;-3.464,-3.9955,0;5.2858,.5024,0;2.6938,1.3169,0;-2.5977,-3.496,0;-.3655,-3.3632,0;.8675,-1.4978,0;-.4337,1.2545,0;.868,2.0138,0;-.4327,-.2506,0;2.8483,-.788,0;-4.0805,-4.9282,0;-4.58,-4.0619,0;-4.7634,-4.7449,0;-2.5313,-4.6121,0;-3.3975,-5.1116,0;-2.7146,-5.295,0;-3.5304,-2.8795,0;-4.3966,-3.379,0;-4.2133,-2.6961,0;-1.9812,-2.5633,0;-1.4816,-3.4296,0;.251,-2.4305,0;-.2486,-1.5642,0;-1.1149,-2.0638,0;2.8483,1.7924,0;-2.8474,-3.0629,0;-2.3479,-3.9291,0;-.6158,-3.7961,0;

Duplicates DB08347_p0_t1;DB08347_p7_t1

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08347_p0_t1.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08347_p0_t1.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08347_p0_t1.sdf

Formula	C₁₆H₂₂N₃O₂
MW	288.37
InChIKey	QXIUMMLTJVHILT-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	3
HB_Acceptor	2
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	1.89
logP	1.14118
PSA	85.65
MR	83.6069
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	117.44449
PM7_Total_Energy_ev	-3404.14829
PM7_Electronic_Energy_ev	-25103.07852
PM7_Dipole_Debye	13.59763
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.241
PM7_LUMO_Energy_ev	-3.588
PM7_COSMO_Area_square_ang	333.67
PM7_COSMO_Volue_cubic_ang	371.3
PM7_Electron_Affinity_ev	3.588
PM7_Ionization_Energy_ev	11.241
PM7_Energy_Gap_ev	7.653
PM7_Global_Hardness_ev	3.8265
PM7_Global_Softness_ev	0.2613354240167255
PM7_Chemical_Potential_ev	-7.4145
PM7_Electronigativity_ev	7.4145
PM7_Back_Donation_Energy_ev	-0.956625
PM7_Electrophilicity_ev	7.183432673461388
OPENEYE_Name	~{tert}-butyl-[(2~{S})-3-[(2-cyano-1~{H}-indol-4-yl)oxy]-2-hydroxy-propyl]ammonium
SMILES	C(#N)c1cc2c([nH]1)cccc2OCC(C[NH2+]C(C)(C)C)O
Canonical_SMILES	N#Cc1[nH]c2c(c1)c(OC[C@H](C[NH2+]C(C)(C)C)O)ccc2
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/h4-7,12,18-20H,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/h4-7,12,18-20H,9-10H2,1-3H3/p+1/t12-/m0/s1
AuxInfo	1/1/N:10,11,12,2,3,4,5,1,13,14,6,15,7,8,9,16,17,19,18,20,21/E:(1,2,3)/F:m/E:m/rA:43cCCCCCCCCCCCCCCCCNNN+OOHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;s2;;s1d5;s5;s3d7;d4s7;;;;;;s13s14;s10s11s12;t1;s6s8;s13s16;s15;s9s14;s2;s3;s4;s5;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s14;s14;s15;s18;s19;s19;s20;/rC:4.2858,.5024,0;0,1.0058,0;.868,1.5138,0;;2.6938,-.3125,0;3.2858,.5023,0;1.736,-.0012,0;1.736,1.0058,0;.868,-.4978,0;-4.3302,-4.4951,0;-2.9644,-4.8618,0;-3.9635,-3.1293,0;-1.7314,-2.9964,0;.0012,-1.9973,0;-.8651,-2.4969,0;-3.464,-3.9955,0;5.2858,.5024,0;2.6938,1.3169,0;-2.5977,-3.496,0;-.3655,-3.3632,0;.8675,-1.4978,0;-.4337,1.2545,0;.868,2.0138,0;-.4327,-.2506,0;2.8483,-.788,0;-4.0805,-4.9282,0;-4.58,-4.0619,0;-4.7634,-4.7449,0;-2.5313,-4.6121,0;-3.3975,-5.1116,0;-2.7146,-5.295,0;-3.5304,-2.8795,0;-4.3966,-3.379,0;-4.2133,-2.6961,0;-1.9812,-2.5633,0;-1.4816,-3.4296,0;.251,-2.4305,0;-.2486,-1.5642,0;-1.1149,-2.0638,0;2.8483,1.7924,0;-2.8474,-3.0629,0;-2.3479,-3.9291,0;-.6158,-3.7961,0;
Duplicates	DB08347_p0_t1;DB08347_p7_t1
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08347_p0_t1.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08347_p0_t1.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08347_p0_t1.sdf