CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL103221_p7 (3327)

Formula C₃₂H₃₃N₄O

MW 489.64

InChIKey BFUFVSBGSHVEOT-AQAAHLPDNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 70

Number_Heavy_Atoms 37

Number_Rings 5

Number_Bonds 74

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 5

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 1

XLogP3 0

XLogP 5.68

logP 4.64068

PSA 73.6

MR 153.157

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 215.19966

PM7_Total_Energy_ev -5408.77564

PM7_Electronic_Energy_ev -53537.25762

PM7_Dipole_Debye 12.11365

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.593

PM7_LUMO_Energy_ev -4.602

PM7_COSMO_Area_square_ang 521.11

PM7_COSMO_Volue_cubic_ang 628.52

PM7_Electron_Affinity_ev 4.602

PM7_Ionization_Energy_ev 11.593

PM7_Energy_Gap_ev 6.991

PM7_Global_Hardness_ev 3.4955

PM7_Global_Softness_ev 0.286082105564297

PM7_Chemical_Potential_ev -8.0975

PM7_Electronigativity_ev 8.0975

PM7_Back_Donation_Energy_ev -0.873875

PM7_Electrophilicity_ev 9.379131204405665

OPENEYE_Name [(2~{R},4~{S})-2-[(4-cyanophenyl)methyl]-1-(3,5-dimethylbenzoyl)-4-piperidyl]-(4-quinolylmethyl)ammonium

SMILES C(#N)c1ccc(cc1)CC2CC(CCN2C(=O)c3cc(cc(c3)C)C)[NH2+]Cc4ccnc5c4cccc5

Canonical_SMILES N#Cc1ccc(cc1)C[C@@H]1C[C@H](CCN1C(=O)c1cc(C)cc(c1)C)[NH2+]Cc1ccnc2c1cccc2

InChI 1/C32H32N4O/c1-22-15-23(2)17-27(16-22)32(37)36-14-12-28(19-29(36)18-24-7-9-25(20-33)10-8-24)35-21-26-11-13-34-31-6-4-3-5-30(26)31/h3-11,13,15-17,28-29,35H,12,14,18-19,21H2,1-2H3/p+1/fC32H33N4O/h35H/q+1

InChI_3D 1S/C32H32N4O/c1-22-15-23(2)17-27(16-22)32(37)36-14-12-28(19-29(36)18-24-7-9-25(20-33)10-8-24)35-21-26-11-13-34-31-6-4-3-5-30(26)31/h3-11,13,15-17,28-29,35H,12,14,18-19,21H2,1-2H3/p+1/t28-,29+/m0/s1

AuxInfo 1/1/N:29,30,2,3,6,9,7,8,4,5,10,24,14,26,13,11,12,31,25,1,32,20,21,18,15,19,17,27,28,16,22,23,33,34,36,35,37/E:(1,2)(7,8)(9,10)(16,17)(22,23)/F:m/E:m/rA:70cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNN+OHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;;;s2;d4;s5;s3;;;;;s10;s1s4d5;d6;d11s12;s7d8;d10s16;s11d13;d12s13;d9s16;s17;;;s24;s24s25;s25;s20;s21;s18s28;s19;t1;d14s22;s23s26s28;s27s32;d23;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s24;s24;s25;s25;s26;s26;s27;s28;s29;s29;s29;s30;s30;s30;s31;s31;s32;s32;s36;s36;/rC:9.1907,-7.7526,0;;0,1.0089,0;8.3314,-6.2503,0;7.46,-7.7506,0;.8707,-.4993,0;7.4622,-5.7455,0;6.5908,-7.2458,0;.8707,1.5185,0;3.4805,-.0073,0;2.9079,-8.3831,0;4.5336,-8.9896,0;3.1956,-10.0942,0;3.4848,1.0014,0;8.3259,-7.2504,0;1.7371,0,0;3.8936,-8.2145,0;6.5875,-6.2406,0;2.6039,-.5053,0;2.5557,-9.319,0;4.1878,-9.9334,0;1.7414,1.0089,0;4.5029,-6.574,0;2.2321,-5.1917,0;3.5685,-4.0852,0;2.8732,-5.9659,0;2.583,-4.2552,0;4.2095,-4.8594,0;1.5693,-9.4834,0;4.8245,-10.7046,0;5.0743,-5.3617,0;2.5983,-1.5053,0;10.0554,-8.2549,0;2.6125,1.5125,0;3.8651,-5.8037,0;2.5927,-2.5053,0;5.4888,-6.4068,0;-.4326,-.2506,0;-.4338,1.2576,0;8.7655,-6.0021,0;7.4595,-8.2506,0;.8712,-.9993,0;7.465,-5.2455,0;6.1579,-7.4959,0;.8707,2.0185,0;3.9121,-.2597,0;2.5896,-7.9975,0;5.0264,-8.9053,0;3.0195,-10.5622,0;3.9191,1.2491,0;1.8012,-4.938,0;1.9078,-5.5723,0;4.0029,-3.8376,0;3.3996,-3.6145,0;2.4381,-6.2122,0;3.0393,-6.4375,0;2.0913,-4.1647,0;4.5327,-4.4779,0;1.6514,-9.9766,0;1.4871,-8.9902,0;1.0761,-9.5655,0;4.4389,-11.0229,0;5.21,-10.3863,0;5.1428,-11.0902,0;5.3254,-4.9293,0;4.8231,-5.794,0;3.0983,-1.5081,0;2.0983,-1.5025,0;3.0927,-2.5081,0;2.0928,-2.5025,0;

Duplicates CHEMBL103221_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103221_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103221_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103221_p7.sdf

Formula	C₃₂H₃₃N₄O
MW	489.64
InChIKey	BFUFVSBGSHVEOT-AQAAHLPDNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	70
Number_Heavy_Atoms	37
Number_Rings	5
Number_Bonds	74
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	5
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	1
XLogP3	0
XLogP	5.68
logP	4.64068
PSA	73.6
MR	153.157
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	215.19966
PM7_Total_Energy_ev	-5408.77564
PM7_Electronic_Energy_ev	-53537.25762
PM7_Dipole_Debye	12.11365
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.593
PM7_LUMO_Energy_ev	-4.602
PM7_COSMO_Area_square_ang	521.11
PM7_COSMO_Volue_cubic_ang	628.52
PM7_Electron_Affinity_ev	4.602
PM7_Ionization_Energy_ev	11.593
PM7_Energy_Gap_ev	6.991
PM7_Global_Hardness_ev	3.4955
PM7_Global_Softness_ev	0.286082105564297
PM7_Chemical_Potential_ev	-8.0975
PM7_Electronigativity_ev	8.0975
PM7_Back_Donation_Energy_ev	-0.873875
PM7_Electrophilicity_ev	9.379131204405665
OPENEYE_Name	[(2~{R},4~{S})-2-[(4-cyanophenyl)methyl]-1-(3,5-dimethylbenzoyl)-4-piperidyl]-(4-quinolylmethyl)ammonium
SMILES	C(#N)c1ccc(cc1)CC2CC(CCN2C(=O)c3cc(cc(c3)C)C)[NH2+]Cc4ccnc5c4cccc5
Canonical_SMILES	N#Cc1ccc(cc1)C[C@@H]1C[C@H](CCN1C(=O)c1cc(C)cc(c1)C)[NH2+]Cc1ccnc2c1cccc2
InChI	1/C32H32N4O/c1-22-15-23(2)17-27(16-22)32(37)36-14-12-28(19-29(36)18-24-7-9-25(20-33)10-8-24)35-21-26-11-13-34-31-6-4-3-5-30(26)31/h3-11,13,15-17,28-29,35H,12,14,18-19,21H2,1-2H3/p+1/fC32H33N4O/h35H/q+1
InChI_3D	1S/C32H32N4O/c1-22-15-23(2)17-27(16-22)32(37)36-14-12-28(19-29(36)18-24-7-9-25(20-33)10-8-24)35-21-26-11-13-34-31-6-4-3-5-30(26)31/h3-11,13,15-17,28-29,35H,12,14,18-19,21H2,1-2H3/p+1/t28-,29+/m0/s1
AuxInfo	1/1/N:29,30,2,3,6,9,7,8,4,5,10,24,14,26,13,11,12,31,25,1,32,20,21,18,15,19,17,27,28,16,22,23,33,34,36,35,37/E:(1,2)(7,8)(9,10)(16,17)(22,23)/F:m/E:m/rA:70cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNN+OHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;;;s2;d4;s5;s3;;;;;s10;s1s4d5;d6;d11s12;s7d8;d10s16;s11d13;d12s13;d9s16;s17;;;s24;s24s25;s25;s20;s21;s18s28;s19;t1;d14s22;s23s26s28;s27s32;d23;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s24;s24;s25;s25;s26;s26;s27;s28;s29;s29;s29;s30;s30;s30;s31;s31;s32;s32;s36;s36;/rC:9.1907,-7.7526,0;;0,1.0089,0;8.3314,-6.2503,0;7.46,-7.7506,0;.8707,-.4993,0;7.4622,-5.7455,0;6.5908,-7.2458,0;.8707,1.5185,0;3.4805,-.0073,0;2.9079,-8.3831,0;4.5336,-8.9896,0;3.1956,-10.0942,0;3.4848,1.0014,0;8.3259,-7.2504,0;1.7371,0,0;3.8936,-8.2145,0;6.5875,-6.2406,0;2.6039,-.5053,0;2.5557,-9.319,0;4.1878,-9.9334,0;1.7414,1.0089,0;4.5029,-6.574,0;2.2321,-5.1917,0;3.5685,-4.0852,0;2.8732,-5.9659,0;2.583,-4.2552,0;4.2095,-4.8594,0;1.5693,-9.4834,0;4.8245,-10.7046,0;5.0743,-5.3617,0;2.5983,-1.5053,0;10.0554,-8.2549,0;2.6125,1.5125,0;3.8651,-5.8037,0;2.5927,-2.5053,0;5.4888,-6.4068,0;-.4326,-.2506,0;-.4338,1.2576,0;8.7655,-6.0021,0;7.4595,-8.2506,0;.8712,-.9993,0;7.465,-5.2455,0;6.1579,-7.4959,0;.8707,2.0185,0;3.9121,-.2597,0;2.5896,-7.9975,0;5.0264,-8.9053,0;3.0195,-10.5622,0;3.9191,1.2491,0;1.8012,-4.938,0;1.9078,-5.5723,0;4.0029,-3.8376,0;3.3996,-3.6145,0;2.4381,-6.2122,0;3.0393,-6.4375,0;2.0913,-4.1647,0;4.5327,-4.4779,0;1.6514,-9.9766,0;1.4871,-8.9902,0;1.0761,-9.5655,0;4.4389,-11.0229,0;5.21,-10.3863,0;5.1428,-11.0902,0;5.3254,-4.9293,0;4.8231,-5.794,0;3.0983,-1.5081,0;2.0983,-1.5025,0;3.0927,-2.5081,0;2.0928,-2.5025,0;
Duplicates	CHEMBL103221_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103221_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103221_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103221_p7.sdf