CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5186973_p7 (2528857)

Formula C₂₁H₂₈N₃O

MW 338.47

InChIKey KQTVBOYUIMMFGV-BQCFFERWNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 53

Number_Heavy_Atoms 25

Number_Rings 4

Number_Bonds 56

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 4

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 3.74

logP 3.54788

PSA 48.54

MR 107.095

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 144.12684

PM7_Total_Energy_ev -3804.81895

PM7_Electronic_Energy_ev -32645.55725

PM7_Dipole_Debye 8.33259

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.644

PM7_LUMO_Energy_ev -4.204

PM7_COSMO_Area_square_ang 371.5

PM7_COSMO_Volue_cubic_ang 446.73

PM7_Electron_Affinity_ev 4.204

PM7_Ionization_Energy_ev 12.644

PM7_Energy_Gap_ev 8.44

PM7_Global_Hardness_ev 4.22

PM7_Global_Softness_ev 0.23696682464454977

PM7_Chemical_Potential_ev -8.424

PM7_Electronigativity_ev 8.424

PM7_Back_Donation_Energy_ev -1.055

PM7_Electrophilicity_ev 8.408030331753555

OPENEYE_Name 4-[[(1~{R},5~{S})-7-cyclohexyl-6-oxo-7-aza-1-azoniaspiro[4.4]nonan-1-yl]methyl]benzonitrile

SMILES C(#N)c1ccc(cc1)C[NH+]2CCCC23C(=O)N(CC3)C4CCCCC4

Canonical_SMILES N#Cc1ccc(cc1)C[N@H+]1CCC[C@]21CCN(C2=O)C1CCCCC1

InChI 1/C21H27N3O/c22-15-17-7-9-18(10-8-17)16-23-13-4-11-21(23)12-14-24(20(21)25)19-5-2-1-3-6-19/h7-10,19H,1-6,11-14,16H2/p+1/fC21H28N3O/h23H/q+1

InChI_3D 1S/C21H27N3O/c22-15-17-7-9-18(10-8-17)16-23-13-4-11-21(23)12-14-24(20(21)25)19-5-2-1-3-6-19/h7-10,19H,1-6,11-14,16H2/p+1/t21-/m0/s1

AuxInfo 1/1/N:9,10,11,12,13,14,2,3,4,5,15,16,17,18,1,21,6,7,19,8,20,22,24,23,25/E:(2,3)(5,6)(7,8)(9,10)/F:m/E:m/rA:53cCCCCCCCCCCCCCCCCCCCCCNNN+OHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d2;s3;s1s2d3;s4d5;;;s9;s9;;s10;s11;s12;;s12;s16;s13s14;s8s15s16;s7;t1;s8s18s19;s17s20s21;d8;s2;s3;s4;s5;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s21;s21;s24;/rC:-1.3586,6.5784,0;.0378,5.5562,0;-1.5507,4.8585,0;.4421,4.6358,0;-1.1465,3.9382,0;-.9565,5.6628,0;-.1481,3.8222,0;2.1336,-.3137,0;4.9964,-2.9707,0;4.0335,-2.7008,0;5.7157,-2.276,0;;3.7873,-1.7262,0;5.4695,-1.3014,0;.9496,-.3137,0;2.1254,1.3043,0;.0051,1.0001,0;3.0781,1.0001,0;4.5041,-1.0215,0;1.5416,.4923,0;.2541,2.9066,0;-1.7607,7.494,0;3.0832,0,0;.9578,1.3043,0;1.8294,-1.2663,0;.3332,5.9596,0;-2.0476,4.914,0;.9392,4.5825,0;-1.4436,3.536,0;5.4015,-3.2638,0;4.779,-3.421,0;3.9837,-3.1983,0;3.5348,-2.7377,0;6.172,-2.0716,0;5.9957,-2.6902,0;-.1064,-.4886,0;-.497,.0548,0;3.3316,-1.9318,0;3.5049,-1.3136,0;5.5222,-.8041,0;5.9683,-1.2659,0;1.3813,-.5659,0;.744,-.7695,0;1.6911,1.5521,0;2.3265,1.7621,0;-.4924,.9504,0;-.0964,1.4897,0;3.1796,1.4897,0;3.5756,.9504,0;4.7228,-.5719,0;.7119,3.1076,0;-.2037,2.7055,0;1.3921,1.5521,0;

Duplicates CHEMBL5186973_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186973_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186973_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186973_p7.sdf

Formula	C₂₁H₂₈N₃O
MW	338.47
InChIKey	KQTVBOYUIMMFGV-BQCFFERWNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	53
Number_Heavy_Atoms	25
Number_Rings	4
Number_Bonds	56
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	4
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	3.74
logP	3.54788
PSA	48.54
MR	107.095
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	144.12684
PM7_Total_Energy_ev	-3804.81895
PM7_Electronic_Energy_ev	-32645.55725
PM7_Dipole_Debye	8.33259
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.644
PM7_LUMO_Energy_ev	-4.204
PM7_COSMO_Area_square_ang	371.5
PM7_COSMO_Volue_cubic_ang	446.73
PM7_Electron_Affinity_ev	4.204
PM7_Ionization_Energy_ev	12.644
PM7_Energy_Gap_ev	8.44
PM7_Global_Hardness_ev	4.22
PM7_Global_Softness_ev	0.23696682464454977
PM7_Chemical_Potential_ev	-8.424
PM7_Electronigativity_ev	8.424
PM7_Back_Donation_Energy_ev	-1.055
PM7_Electrophilicity_ev	8.408030331753555
OPENEYE_Name	4-[[(1~{R},5~{S})-7-cyclohexyl-6-oxo-7-aza-1-azoniaspiro[4.4]nonan-1-yl]methyl]benzonitrile
SMILES	C(#N)c1ccc(cc1)C[NH+]2CCCC23C(=O)N(CC3)C4CCCCC4
Canonical_SMILES	N#Cc1ccc(cc1)C[N@H+]1CCC[C@]21CCN(C2=O)C1CCCCC1
InChI	1/C21H27N3O/c22-15-17-7-9-18(10-8-17)16-23-13-4-11-21(23)12-14-24(20(21)25)19-5-2-1-3-6-19/h7-10,19H,1-6,11-14,16H2/p+1/fC21H28N3O/h23H/q+1
InChI_3D	1S/C21H27N3O/c22-15-17-7-9-18(10-8-17)16-23-13-4-11-21(23)12-14-24(20(21)25)19-5-2-1-3-6-19/h7-10,19H,1-6,11-14,16H2/p+1/t21-/m0/s1
AuxInfo	1/1/N:9,10,11,12,13,14,2,3,4,5,15,16,17,18,1,21,6,7,19,8,20,22,24,23,25/E:(2,3)(5,6)(7,8)(9,10)/F:m/E:m/rA:53cCCCCCCCCCCCCCCCCCCCCCNNN+OHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d2;s3;s1s2d3;s4d5;;;s9;s9;;s10;s11;s12;;s12;s16;s13s14;s8s15s16;s7;t1;s8s18s19;s17s20s21;d8;s2;s3;s4;s5;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s21;s21;s24;/rC:-1.3586,6.5784,0;.0378,5.5562,0;-1.5507,4.8585,0;.4421,4.6358,0;-1.1465,3.9382,0;-.9565,5.6628,0;-.1481,3.8222,0;2.1336,-.3137,0;4.9964,-2.9707,0;4.0335,-2.7008,0;5.7157,-2.276,0;;3.7873,-1.7262,0;5.4695,-1.3014,0;.9496,-.3137,0;2.1254,1.3043,0;.0051,1.0001,0;3.0781,1.0001,0;4.5041,-1.0215,0;1.5416,.4923,0;.2541,2.9066,0;-1.7607,7.494,0;3.0832,0,0;.9578,1.3043,0;1.8294,-1.2663,0;.3332,5.9596,0;-2.0476,4.914,0;.9392,4.5825,0;-1.4436,3.536,0;5.4015,-3.2638,0;4.779,-3.421,0;3.9837,-3.1983,0;3.5348,-2.7377,0;6.172,-2.0716,0;5.9957,-2.6902,0;-.1064,-.4886,0;-.497,.0548,0;3.3316,-1.9318,0;3.5049,-1.3136,0;5.5222,-.8041,0;5.9683,-1.2659,0;1.3813,-.5659,0;.744,-.7695,0;1.6911,1.5521,0;2.3265,1.7621,0;-.4924,.9504,0;-.0964,1.4897,0;3.1796,1.4897,0;3.5756,.9504,0;4.7228,-.5719,0;.7119,3.1076,0;-.2037,2.7055,0;1.3921,1.5521,0;
Duplicates	CHEMBL5186973_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186973_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186973_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186973_p7.sdf