CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5189920_p7 (2532064)

Formula C₂₁H₂₇N₄O₂

MW 367.47

InChIKey KYMVFHAFTDDWKW-NXHQFRGUNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 54

Number_Heavy_Atoms 27

Number_Rings 2

Number_Bonds 55

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 6

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 3.27

logP 3.07718

PSA 102.65

MR 108.038

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 129.0319

PM7_Total_Energy_ev -4272.24361

PM7_Electronic_Energy_ev -34755.97476

PM7_Dipole_Debye 27.53328

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.107

PM7_LUMO_Energy_ev -3.784

PM7_COSMO_Area_square_ang 413.06

PM7_COSMO_Volue_cubic_ang 473.28

PM7_Electron_Affinity_ev 3.784

PM7_Ionization_Energy_ev 11.107

PM7_Energy_Gap_ev 7.323

PM7_Global_Hardness_ev 3.6615

PM7_Global_Softness_ev 0.27311211252219036

PM7_Chemical_Potential_ev -7.4455

PM7_Electronigativity_ev 7.4455

PM7_Back_Donation_Energy_ev -0.915375

PM7_Electrophilicity_ev 7.570049194319268

OPENEYE_Name [(1~{S})-1-[[4-(2-acetamido-4-pyridyl)-2-cyano-phenoxy]methyl]-1,3-dimethyl-butyl]ammonium

SMILES C(#N)c1cc(ccc1OCC(C)(CC(C)C)[NH3+])c2ccnc(c2)NC(=O)C

Canonical_SMILES N#Cc1cc(ccc1OC[C@](CC(C)C)([NH3+])C)c1ccnc(c1)NC(=O)C

InChI 1/C21H26N4O2/c1-14(2)11-21(4,23)13-27-19-6-5-16(9-18(19)12-22)17-7-8-24-20(10-17)25-15(3)26/h5-10,14H,11,13,23H2,1-4H3,(H,24,25,26)/p+1/fC21H27N4O2/h23,25H/q+1

InChI_3D 1S/C21H26N4O2/c1-14(2)11-21(4,23)13-27-19-6-5-16(9-18(19)12-22)17-7-8-24-20(10-17)25-15(3)26/h5-10,14H,11,13,23H2,1-4H3,(H,24,25,26)/p+1/t21-/m0/s1

AuxInfo 1/1/N:15,16,14,17,2,3,4,7,5,6,18,1,19,20,13,9,10,8,11,12,21,22,24,23,25,26,27/E:(1,2)/F:m/E:m/rA:54cCCCCCCCCCCCCCCCCCCCCCNNN+NOOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;;;;d4;s1s5;s2d5;s4d6s9;s3d8;s6;;s13;;;;;;s15s16s18;s17s18s19;t1;s7d12;s21;s12s13;d13;s11s19;s2;s3;s4;s5;s6;s7;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;s20;s24;s24;s25;s24;/rC:1.735,-3.0001,0;-.8675,-1.4975,0;-.8675,-2.5027,0;-.8675,.4975,0;.8675,-1.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,-2.5027,0;0,-1,0;;0,-3.0104,0;.8675,1.5027,0;1.7379,3.0001,0;2.6054,3.4976,0;-2.9641,-6.8764,0;-4.3301,-6.5104,0;-2.2321,-4.1444,0;-2.5981,-5.5104,0;-.866,-4.5104,0;-3.4641,-6.0104,0;-1.7321,-5.0104,0;2.6025,-3.4976,0;0,2.0104,0;-1.2321,-5.8764,0;1.735,2.0001,0;.8734,3.5027,0;0,-4.0104,0;-1.3001,-1.2469,0;-1.3012,-2.7514,0;-1.3001,.2469,0;1.3001,-1.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;2.3567,3.9313,0;2.8542,3.0638,0;3.0392,3.7463,0;-2.5311,-6.6264,0;-3.3971,-7.1264,0;-2.7141,-7.3094,0;-4.0801,-6.9434,0;-4.5801,-6.0774,0;-4.7631,-6.7604,0;-1.799,-3.8944,0;-2.6651,-4.3944,0;-2.4821,-3.7114,0;-2.3481,-5.9434,0;-2.8481,-5.0774,0;-.616,-4.9434,0;-1.116,-4.0774,0;-3.7141,-5.5774,0;-1.6651,-6.1264,0;-.799,-5.6264,0;2.1673,1.7489,0;-.982,-6.3094,0;

Duplicates CHEMBL5189920_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189920_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189920_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189920_p7.sdf

Formula	C₂₁H₂₇N₄O₂
MW	367.47
InChIKey	KYMVFHAFTDDWKW-NXHQFRGUNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	54
Number_Heavy_Atoms	27
Number_Rings	2
Number_Bonds	55
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	6
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	3.27
logP	3.07718
PSA	102.65
MR	108.038
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	129.0319
PM7_Total_Energy_ev	-4272.24361
PM7_Electronic_Energy_ev	-34755.97476
PM7_Dipole_Debye	27.53328
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.107
PM7_LUMO_Energy_ev	-3.784
PM7_COSMO_Area_square_ang	413.06
PM7_COSMO_Volue_cubic_ang	473.28
PM7_Electron_Affinity_ev	3.784
PM7_Ionization_Energy_ev	11.107
PM7_Energy_Gap_ev	7.323
PM7_Global_Hardness_ev	3.6615
PM7_Global_Softness_ev	0.27311211252219036
PM7_Chemical_Potential_ev	-7.4455
PM7_Electronigativity_ev	7.4455
PM7_Back_Donation_Energy_ev	-0.915375
PM7_Electrophilicity_ev	7.570049194319268
OPENEYE_Name	[(1~{S})-1-[[4-(2-acetamido-4-pyridyl)-2-cyano-phenoxy]methyl]-1,3-dimethyl-butyl]ammonium
SMILES	C(#N)c1cc(ccc1OCC(C)(CC(C)C)[NH3+])c2ccnc(c2)NC(=O)C
Canonical_SMILES	N#Cc1cc(ccc1OC[C@](CC(C)C)([NH3+])C)c1ccnc(c1)NC(=O)C
InChI	1/C21H26N4O2/c1-14(2)11-21(4,23)13-27-19-6-5-16(9-18(19)12-22)17-7-8-24-20(10-17)25-15(3)26/h5-10,14H,11,13,23H2,1-4H3,(H,24,25,26)/p+1/fC21H27N4O2/h23,25H/q+1
InChI_3D	1S/C21H26N4O2/c1-14(2)11-21(4,23)13-27-19-6-5-16(9-18(19)12-22)17-7-8-24-20(10-17)25-15(3)26/h5-10,14H,11,13,23H2,1-4H3,(H,24,25,26)/p+1/t21-/m0/s1
AuxInfo	1/1/N:15,16,14,17,2,3,4,7,5,6,18,1,19,20,13,9,10,8,11,12,21,22,24,23,25,26,27/E:(1,2)/F:m/E:m/rA:54cCCCCCCCCCCCCCCCCCCCCCNNN+NOOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;;;;d4;s1s5;s2d5;s4d6s9;s3d8;s6;;s13;;;;;;s15s16s18;s17s18s19;t1;s7d12;s21;s12s13;d13;s11s19;s2;s3;s4;s5;s6;s7;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;s20;s24;s24;s25;s24;/rC:1.735,-3.0001,0;-.8675,-1.4975,0;-.8675,-2.5027,0;-.8675,.4975,0;.8675,-1.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,-2.5027,0;0,-1,0;;0,-3.0104,0;.8675,1.5027,0;1.7379,3.0001,0;2.6054,3.4976,0;-2.9641,-6.8764,0;-4.3301,-6.5104,0;-2.2321,-4.1444,0;-2.5981,-5.5104,0;-.866,-4.5104,0;-3.4641,-6.0104,0;-1.7321,-5.0104,0;2.6025,-3.4976,0;0,2.0104,0;-1.2321,-5.8764,0;1.735,2.0001,0;.8734,3.5027,0;0,-4.0104,0;-1.3001,-1.2469,0;-1.3012,-2.7514,0;-1.3001,.2469,0;1.3001,-1.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;2.3567,3.9313,0;2.8542,3.0638,0;3.0392,3.7463,0;-2.5311,-6.6264,0;-3.3971,-7.1264,0;-2.7141,-7.3094,0;-4.0801,-6.9434,0;-4.5801,-6.0774,0;-4.7631,-6.7604,0;-1.799,-3.8944,0;-2.6651,-4.3944,0;-2.4821,-3.7114,0;-2.3481,-5.9434,0;-2.8481,-5.0774,0;-.616,-4.9434,0;-1.116,-4.0774,0;-3.7141,-5.5774,0;-1.6651,-6.1264,0;-.799,-5.6264,0;2.1673,1.7489,0;-.982,-6.3094,0;
Duplicates	CHEMBL5189920_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189920_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189920_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189920_p7.sdf