CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL103221_p0 (3326)

Formula C₃₂H₃₂N₄O

MW 488.63

InChIKey BFUFVSBGSHVEOT-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 69

Number_Heavy_Atoms 37

Number_Rings 5

Number_Bonds 73

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 5

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 1

XLogP3 0

XLogP 5.68

logP 6.05778

PSA 69.02

MR 151.899

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 71.9281

PM7_Total_Energy_ev -5401.68204

PM7_Electronic_Energy_ev -52848.57447

PM7_Dipole_Debye 8.14543

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.106

PM7_LUMO_Energy_ev -1.075

PM7_COSMO_Area_square_ang 519.22

PM7_COSMO_Volue_cubic_ang 623.28

PM7_Electron_Affinity_ev 1.075

PM7_Ionization_Energy_ev 9.106

PM7_Energy_Gap_ev 8.031

PM7_Global_Hardness_ev 4.0155

PM7_Global_Softness_ev 0.24903498941601296

PM7_Chemical_Potential_ev -5.0905

PM7_Electronigativity_ev 5.0905

PM7_Back_Donation_Energy_ev -1.003875

PM7_Electrophilicity_ev 3.22664552982194

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

SMILES C(#N)c1ccc(cc1)CC2CC(CCN2C(=O)c3cc(cc(c3)C)C)NCc4ccnc5c4cccc5

Canonical_SMILES N#Cc1ccc(cc1)C[C@@H]1C[C@H](CCN1C(=O)c1cc(C)cc(c1)C)NCc1ccnc2c1cccc2

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

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/t28-,29+/m0/s1

AuxInfo 1/0/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)/rA:69cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:7.6822,-5.7374,0;;0,1.0089,0;6.3632,-4.617,0;6.0542,-6.3242,0;.8707,-.4993,0;5.3741,-4.4379,0;5.065,-6.1451,0;.8707,1.5185,0;3.4805,-.0073,0;-.6596,-6.9266,0;-.9523,-5.2164,0;-2.287,-6.3248,0;3.4848,1.0014,0;6.6982,-5.5592,0;1.7371,0,0;-.3101,-5.9897,0;4.72,-5.2011,0;2.6039,-.5053,0;-1.6448,-7.0981,0;-1.944,-5.38,0;1.7414,1.0089,0;.6758,-5.8225,0;.7375,-3.1648,0;2.364,-3.7688,0;.3875,-4.1071,0;1.724,-3.0004,0;2.014,-4.7111,0;-1.9903,-8.0366,0;-2.5829,-4.6107,0;3.736,-5.0229,0;2.5983,-1.5053,0;8.6662,-5.9155,0;2.6125,1.5125,0;1.024,-4.8851,0;2.5927,-2.5053,0;1.3136,-6.5927,0;-.4326,-.2506,0;-.4338,1.2576,0;6.6869,-4.2359,0;6.2237,-6.7946,0;.8712,-.9993,0;5.2067,-3.9668,0;4.743,-6.5276,0;.8707,2.0185,0;3.9121,-.2597,0;-.3402,-7.3113,0;-.7775,-4.7479,0;-2.7796,-6.4106,0;3.9191,1.2491,0;.7418,-2.6648,0;.2458,-3.0743,0;2.7956,-4.0212,0;2.6871,-3.3873,0;-.0433,-3.8534,0;.0622,-4.4867,0;1.5565,-2.5293,0;2.0127,-5.2111,0;-2.4595,-7.8639,0;-1.521,-8.2093,0;-2.163,-8.5058,0;-2.1982,-4.2913,0;-2.9675,-4.9302,0;-2.9023,-4.2261,0;3.8251,-4.5309,0;3.6469,-5.5149,0;2.0983,-1.5025,0;3.0983,-1.5081,0;3.0244,-2.7577,0;

Duplicates CHEMBL103221_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103221_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103221_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103221_p0.sdf

Formula	C₃₂H₃₂N₄O
MW	488.63
InChIKey	BFUFVSBGSHVEOT-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	69
Number_Heavy_Atoms	37
Number_Rings	5
Number_Bonds	73
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	5
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	1
XLogP3	0
XLogP	5.68
logP	6.05778
PSA	69.02
MR	151.899
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	71.9281
PM7_Total_Energy_ev	-5401.68204
PM7_Electronic_Energy_ev	-52848.57447
PM7_Dipole_Debye	8.14543
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.106
PM7_LUMO_Energy_ev	-1.075
PM7_COSMO_Area_square_ang	519.22
PM7_COSMO_Volue_cubic_ang	623.28
PM7_Electron_Affinity_ev	1.075
PM7_Ionization_Energy_ev	9.106
PM7_Energy_Gap_ev	8.031
PM7_Global_Hardness_ev	4.0155
PM7_Global_Softness_ev	0.24903498941601296
PM7_Chemical_Potential_ev	-5.0905
PM7_Electronigativity_ev	5.0905
PM7_Back_Donation_Energy_ev	-1.003875
PM7_Electrophilicity_ev	3.22664552982194
OPENEYE_Name	4-[[(2~{R},4~{S})-1-(3,5-dimethylbenzoyl)-4-(4-quinolylmethylamino)-2-piperidyl]methyl]benzonitrile
SMILES	C(#N)c1ccc(cc1)CC2CC(CCN2C(=O)c3cc(cc(c3)C)C)NCc4ccnc5c4cccc5
Canonical_SMILES	N#Cc1ccc(cc1)C[C@@H]1C[C@H](CCN1C(=O)c1cc(C)cc(c1)C)NCc1ccnc2c1cccc2
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
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/t28-,29+/m0/s1
AuxInfo	1/0/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)/rA:69cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:7.6822,-5.7374,0;;0,1.0089,0;6.3632,-4.617,0;6.0542,-6.3242,0;.8707,-.4993,0;5.3741,-4.4379,0;5.065,-6.1451,0;.8707,1.5185,0;3.4805,-.0073,0;-.6596,-6.9266,0;-.9523,-5.2164,0;-2.287,-6.3248,0;3.4848,1.0014,0;6.6982,-5.5592,0;1.7371,0,0;-.3101,-5.9897,0;4.72,-5.2011,0;2.6039,-.5053,0;-1.6448,-7.0981,0;-1.944,-5.38,0;1.7414,1.0089,0;.6758,-5.8225,0;.7375,-3.1648,0;2.364,-3.7688,0;.3875,-4.1071,0;1.724,-3.0004,0;2.014,-4.7111,0;-1.9903,-8.0366,0;-2.5829,-4.6107,0;3.736,-5.0229,0;2.5983,-1.5053,0;8.6662,-5.9155,0;2.6125,1.5125,0;1.024,-4.8851,0;2.5927,-2.5053,0;1.3136,-6.5927,0;-.4326,-.2506,0;-.4338,1.2576,0;6.6869,-4.2359,0;6.2237,-6.7946,0;.8712,-.9993,0;5.2067,-3.9668,0;4.743,-6.5276,0;.8707,2.0185,0;3.9121,-.2597,0;-.3402,-7.3113,0;-.7775,-4.7479,0;-2.7796,-6.4106,0;3.9191,1.2491,0;.7418,-2.6648,0;.2458,-3.0743,0;2.7956,-4.0212,0;2.6871,-3.3873,0;-.0433,-3.8534,0;.0622,-4.4867,0;1.5565,-2.5293,0;2.0127,-5.2111,0;-2.4595,-7.8639,0;-1.521,-8.2093,0;-2.163,-8.5058,0;-2.1982,-4.2913,0;-2.9675,-4.9302,0;-2.9023,-4.2261,0;3.8251,-4.5309,0;3.6469,-5.5149,0;2.0983,-1.5025,0;3.0983,-1.5081,0;3.0244,-2.7577,0;
Duplicates	CHEMBL103221_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103221_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103221_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103221_p0.sdf