CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5193798_p0 (2536342)

Formula C₂₄H₃₂N₆O

MW 420.56

InChIKey VFLXXFOMEUTAEL-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 63

Number_Heavy_Atoms 31

Number_Rings 4

Number_Bonds 66

Rotat_Bonds 7

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 7

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 1.87

logP 2.30198

PSA 58.87

MR 137.099

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 82.33468

PM7_Total_Energy_ev -4789.79204

PM7_Electronic_Energy_ev -41999.58179

PM7_Dipole_Debye 2.80524

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.7

PM7_LUMO_Energy_ev -0.898

PM7_COSMO_Area_square_ang 462.94

PM7_COSMO_Volue_cubic_ang 535.53

PM7_Electron_Affinity_ev 0.898

PM7_Ionization_Energy_ev 7.7

PM7_Energy_Gap_ev 6.802

PM7_Global_Hardness_ev 3.401

PM7_Global_Softness_ev 0.2940311673037342

PM7_Chemical_Potential_ev -4.299

PM7_Electronigativity_ev 4.299

PM7_Back_Donation_Energy_ev -0.85025

PM7_Electrophilicity_ev 2.7170539547192

OPENEYE_Name 2-[4-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]piperazin-1-yl]pyridine-3-carbonitrile

SMILES C(#N)c1cccnc1N2CCN(CC2)CCCN3CCN(CC3)c4ccc(cc4)OC

Canonical_SMILES COc1ccc(cc1)N1CCN(CC1)CCCN1CCN(CC1)c1ncccc1C#N

InChI 1/C24H32N6O/c1-31-23-7-5-22(6-8-23)29-16-12-27(13-17-29)10-3-11-28-14-18-30(19-15-28)24-21(20-25)4-2-9-26-24/h2,4-9H,3,10-19H2,1H3

InChI_3D 1S/C24H32N6O/c1-31-23-7-5-22(6-8-23)29-16-12-27(13-17-29)10-3-11-28-14-18-30(19-15-28)24-21(20-25)4-2-9-26-24/h2,4-9H,3,10-19H2,1H3

AuxInfo 1/0/N:21,2,22,3,4,5,6,7,8,23,24,17,18,19,20,13,14,15,16,1,9,10,11,12,25,26,29,30,27,28,31/E:(5,6)(7,8)(12,13)(14,15)(16,17)(18,19)/rA:63nCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;;;d4;s5;s2;s1s3;s4d5;s6d7;d9;;;;;s13;s14;s15;s16;;;s22;s22;t1;d8s12;s10s13s14;s12s15s16;s17s18s23;s19s20s24;s11s21;s2;s3;s4;s5;s6;s7;s8;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s21;s22;s22;s23;s23;s24;s24;/rC:1.7328,-.0038,0;-.8675,.4975,0;;9.5602,7.4873,0;10.4233,5.9822,0;10.4322,7.9873,0;11.2953,6.4822,0;-.8675,1.5027,0;.8675,.4975,0;9.5602,6.4873,0;11.3042,7.4873,0;.8675,1.5027,0;8.6925,4.9898,0;7.8295,6.4948,0;1.7352,3.0001,0;2.5981,1.4952,0;7.8206,4.4899,0;6.9576,5.9948,0;2.6071,3.5001,0;3.4701,1.9952,0;12.1746,8.9848,0;5.2138,3.995,0;6.0813,4.4924,0;4.3463,3.4975,0;2.5981,-.505,0;0,2.0104,0;8.6927,5.9898,0;1.735,2.0001,0;6.9488,4.9899,0;3.4788,3.0001,0;12.1717,7.9848,0;-1.3001,.2469,0;0,-.5,0;9.1276,7.738,0;10.4211,5.4822,0;10.4322,8.4873,0;11.7268,6.2297,0;-1.3012,1.7514,0;9.185,5.0761,0;8.8625,4.5196,0;7.5096,6.879,0;8.1527,6.8762,0;1.2427,2.9139,0;1.5651,3.4703,0;2.9181,1.1109,0;2.2749,1.1137,0;8.1416,4.1065,0;7.4995,4.1065,0;6.4646,5.9113,0;6.7889,6.4655,0;2.2861,3.8835,0;2.9282,3.8834,0;3.963,2.0787,0;3.6388,1.5245,0;11.6746,8.9862,0;12.6746,8.9833,0;12.1761,9.4848,0;5.4626,3.5612,0;4.9651,4.4287,0;5.8326,4.9262,0;6.3301,4.0587,0;4.5951,3.0638,0;4.0976,3.9313,0;

Duplicates CHEMBL5193798_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193798_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193798_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193798_p0.sdf

Formula	C₂₄H₃₂N₆O
MW	420.56
InChIKey	VFLXXFOMEUTAEL-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	63
Number_Heavy_Atoms	31
Number_Rings	4
Number_Bonds	66
Rotat_Bonds	7
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	7
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	1.87
logP	2.30198
PSA	58.87
MR	137.099
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	82.33468
PM7_Total_Energy_ev	-4789.79204
PM7_Electronic_Energy_ev	-41999.58179
PM7_Dipole_Debye	2.80524
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.7
PM7_LUMO_Energy_ev	-0.898
PM7_COSMO_Area_square_ang	462.94
PM7_COSMO_Volue_cubic_ang	535.53
PM7_Electron_Affinity_ev	0.898
PM7_Ionization_Energy_ev	7.7
PM7_Energy_Gap_ev	6.802
PM7_Global_Hardness_ev	3.401
PM7_Global_Softness_ev	0.2940311673037342
PM7_Chemical_Potential_ev	-4.299
PM7_Electronigativity_ev	4.299
PM7_Back_Donation_Energy_ev	-0.85025
PM7_Electrophilicity_ev	2.7170539547192
OPENEYE_Name	2-[4-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]piperazin-1-yl]pyridine-3-carbonitrile
SMILES	C(#N)c1cccnc1N2CCN(CC2)CCCN3CCN(CC3)c4ccc(cc4)OC
Canonical_SMILES	COc1ccc(cc1)N1CCN(CC1)CCCN1CCN(CC1)c1ncccc1C#N
InChI	1/C24H32N6O/c1-31-23-7-5-22(6-8-23)29-16-12-27(13-17-29)10-3-11-28-14-18-30(19-15-28)24-21(20-25)4-2-9-26-24/h2,4-9H,3,10-19H2,1H3
InChI_3D	1S/C24H32N6O/c1-31-23-7-5-22(6-8-23)29-16-12-27(13-17-29)10-3-11-28-14-18-30(19-15-28)24-21(20-25)4-2-9-26-24/h2,4-9H,3,10-19H2,1H3
AuxInfo	1/0/N:21,2,22,3,4,5,6,7,8,23,24,17,18,19,20,13,14,15,16,1,9,10,11,12,25,26,29,30,27,28,31/E:(5,6)(7,8)(12,13)(14,15)(16,17)(18,19)/rA:63nCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;;;d4;s5;s2;s1s3;s4d5;s6d7;d9;;;;;s13;s14;s15;s16;;;s22;s22;t1;d8s12;s10s13s14;s12s15s16;s17s18s23;s19s20s24;s11s21;s2;s3;s4;s5;s6;s7;s8;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s21;s22;s22;s23;s23;s24;s24;/rC:1.7328,-.0038,0;-.8675,.4975,0;;9.5602,7.4873,0;10.4233,5.9822,0;10.4322,7.9873,0;11.2953,6.4822,0;-.8675,1.5027,0;.8675,.4975,0;9.5602,6.4873,0;11.3042,7.4873,0;.8675,1.5027,0;8.6925,4.9898,0;7.8295,6.4948,0;1.7352,3.0001,0;2.5981,1.4952,0;7.8206,4.4899,0;6.9576,5.9948,0;2.6071,3.5001,0;3.4701,1.9952,0;12.1746,8.9848,0;5.2138,3.995,0;6.0813,4.4924,0;4.3463,3.4975,0;2.5981,-.505,0;0,2.0104,0;8.6927,5.9898,0;1.735,2.0001,0;6.9488,4.9899,0;3.4788,3.0001,0;12.1717,7.9848,0;-1.3001,.2469,0;0,-.5,0;9.1276,7.738,0;10.4211,5.4822,0;10.4322,8.4873,0;11.7268,6.2297,0;-1.3012,1.7514,0;9.185,5.0761,0;8.8625,4.5196,0;7.5096,6.879,0;8.1527,6.8762,0;1.2427,2.9139,0;1.5651,3.4703,0;2.9181,1.1109,0;2.2749,1.1137,0;8.1416,4.1065,0;7.4995,4.1065,0;6.4646,5.9113,0;6.7889,6.4655,0;2.2861,3.8835,0;2.9282,3.8834,0;3.963,2.0787,0;3.6388,1.5245,0;11.6746,8.9862,0;12.6746,8.9833,0;12.1761,9.4848,0;5.4626,3.5612,0;4.9651,4.4287,0;5.8326,4.9262,0;6.3301,4.0587,0;4.5951,3.0638,0;4.0976,3.9313,0;
Duplicates	CHEMBL5193798_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193798_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193798_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193798_p0.sdf