CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5196828_p0 (2539667)

Formula C₂₃H₃₀N₆O

MW 406.53

InChIKey HKODNYJFALMYIC-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 60

Number_Heavy_Atoms 30

Number_Rings 4

Number_Bonds 63

Rotat_Bonds 6

Unbranched_Chain 2

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 1.37

logP 1.91188

PSA 58.87

MR 132.292

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 87.61406

PM7_Total_Energy_ev -4639.80768

PM7_Electronic_Energy_ev -40194.68217

PM7_Dipole_Debye 3.44636

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.071

PM7_LUMO_Energy_ev -0.943

PM7_COSMO_Area_square_ang 440.37

PM7_COSMO_Volue_cubic_ang 510.33

PM7_Electron_Affinity_ev 0.943

PM7_Ionization_Energy_ev 8.071

PM7_Energy_Gap_ev 7.128

PM7_Global_Hardness_ev 3.564

PM7_Global_Softness_ev 0.28058361391694725

PM7_Chemical_Potential_ev -4.507

PM7_Electronigativity_ev 4.507

PM7_Back_Donation_Energy_ev -0.891

PM7_Electrophilicity_ev 2.8497543490460155

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

SMILES C(#N)c1cccnc1N2CCN(CC2)CCN3CCN(CC3)c4ccccc4OC

Canonical_SMILES COc1ccccc1N1CCN(CC1)CCN1CCN(CC1)c1ncccc1C#N

InChI 1/C23H30N6O/c1-30-22-7-3-2-6-21(22)28-15-11-26(12-16-28)9-10-27-13-17-29(18-14-27)23-20(19-24)5-4-8-25-23/h2-8H,9-18H2,1H3

InChI_3D 1S/C23H30N6O/c1-30-22-7-3-2-6-21(22)28-15-11-26(12-16-28)9-10-27-13-17-29(18-14-27)23-20(19-24)5-4-8-25-23/h2-8H,9-18H2,1H3

AuxInfo 1/0/N:21,2,3,4,5,6,7,8,22,23,17,18,19,20,13,14,15,16,1,9,10,11,12,24,25,28,29,26,27,30/E:(11,12)(13,14)(15,16)(17,18)/rA:60nCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;;d4;s2;s3;s4;s1s5;d6;d7s10;d9;;;;;s13;s14;s15;s16;;;s22;t1;d8s12;s10s13s14;s12s15s16;s17s18s22;s19s20s23;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;/rC:1.7328,-.0038,0;10.4278,5.9795,0;10.4366,6.9795,0;-.8675,.4975,0;;9.5602,5.4821,0;9.569,7.4872,0;-.8675,1.5027,0;.8675,.4975,0;8.6927,5.9898,0;8.6927,6.995,0;.8675,1.5027,0;6.962,5.9973,0;7.825,4.4924,0;1.7352,3.0001,0;2.5981,1.4952,0;6.0901,5.4973,0;6.9531,3.9924,0;2.6071,3.5001,0;3.4701,1.9952,0;7.8355,8.5001,0;5.2138,3.995,0;4.3463,3.4975,0;2.5981,-.505,0;0,2.0104,0;7.8252,5.4924,0;1.735,2.0001,0;6.0813,4.4924,0;3.4788,3.0001,0;7.8296,7.5001,0;10.8593,5.727,0;10.8714,7.2263,0;-1.3001,.2469,0;0,-.5,0;9.558,4.9821,0;9.5734,7.9872,0;-1.3012,1.7514,0;7.2853,6.3788,0;6.6421,6.3816,0;7.995,4.0222,0;8.3175,4.5787,0;1.2427,2.9139,0;1.5651,3.4703,0;2.9181,1.1109,0;2.2749,1.1137,0;5.9214,5.968,0;5.5971,5.4139,0;6.632,3.6091,0;7.2741,3.6091,0;2.2861,3.8835,0;2.9282,3.8834,0;3.963,2.0787,0;3.6388,1.5245,0;8.3355,8.4971,0;7.3355,8.503,0;7.8385,9.0001,0;4.9651,4.4287,0;5.4626,3.5612,0;4.5951,3.0638,0;4.0976,3.9313,0;

Duplicates CHEMBL5196828_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196828_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196828_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196828_p0.sdf

Formula	C₂₃H₃₀N₆O
MW	406.53
InChIKey	HKODNYJFALMYIC-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	60
Number_Heavy_Atoms	30
Number_Rings	4
Number_Bonds	63
Rotat_Bonds	6
Unbranched_Chain	2
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	1.37
logP	1.91188
PSA	58.87
MR	132.292
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	87.61406
PM7_Total_Energy_ev	-4639.80768
PM7_Electronic_Energy_ev	-40194.68217
PM7_Dipole_Debye	3.44636
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.071
PM7_LUMO_Energy_ev	-0.943
PM7_COSMO_Area_square_ang	440.37
PM7_COSMO_Volue_cubic_ang	510.33
PM7_Electron_Affinity_ev	0.943
PM7_Ionization_Energy_ev	8.071
PM7_Energy_Gap_ev	7.128
PM7_Global_Hardness_ev	3.564
PM7_Global_Softness_ev	0.28058361391694725
PM7_Chemical_Potential_ev	-4.507
PM7_Electronigativity_ev	4.507
PM7_Back_Donation_Energy_ev	-0.891
PM7_Electrophilicity_ev	2.8497543490460155
OPENEYE_Name	2-[4-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]piperazin-1-yl]pyridine-3-carbonitrile
SMILES	C(#N)c1cccnc1N2CCN(CC2)CCN3CCN(CC3)c4ccccc4OC
Canonical_SMILES	COc1ccccc1N1CCN(CC1)CCN1CCN(CC1)c1ncccc1C#N
InChI	1/C23H30N6O/c1-30-22-7-3-2-6-21(22)28-15-11-26(12-16-28)9-10-27-13-17-29(18-14-27)23-20(19-24)5-4-8-25-23/h2-8H,9-18H2,1H3
InChI_3D	1S/C23H30N6O/c1-30-22-7-3-2-6-21(22)28-15-11-26(12-16-28)9-10-27-13-17-29(18-14-27)23-20(19-24)5-4-8-25-23/h2-8H,9-18H2,1H3
AuxInfo	1/0/N:21,2,3,4,5,6,7,8,22,23,17,18,19,20,13,14,15,16,1,9,10,11,12,24,25,28,29,26,27,30/E:(11,12)(13,14)(15,16)(17,18)/rA:60nCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;;d4;s2;s3;s4;s1s5;d6;d7s10;d9;;;;;s13;s14;s15;s16;;;s22;t1;d8s12;s10s13s14;s12s15s16;s17s18s22;s19s20s23;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;/rC:1.7328,-.0038,0;10.4278,5.9795,0;10.4366,6.9795,0;-.8675,.4975,0;;9.5602,5.4821,0;9.569,7.4872,0;-.8675,1.5027,0;.8675,.4975,0;8.6927,5.9898,0;8.6927,6.995,0;.8675,1.5027,0;6.962,5.9973,0;7.825,4.4924,0;1.7352,3.0001,0;2.5981,1.4952,0;6.0901,5.4973,0;6.9531,3.9924,0;2.6071,3.5001,0;3.4701,1.9952,0;7.8355,8.5001,0;5.2138,3.995,0;4.3463,3.4975,0;2.5981,-.505,0;0,2.0104,0;7.8252,5.4924,0;1.735,2.0001,0;6.0813,4.4924,0;3.4788,3.0001,0;7.8296,7.5001,0;10.8593,5.727,0;10.8714,7.2263,0;-1.3001,.2469,0;0,-.5,0;9.558,4.9821,0;9.5734,7.9872,0;-1.3012,1.7514,0;7.2853,6.3788,0;6.6421,6.3816,0;7.995,4.0222,0;8.3175,4.5787,0;1.2427,2.9139,0;1.5651,3.4703,0;2.9181,1.1109,0;2.2749,1.1137,0;5.9214,5.968,0;5.5971,5.4139,0;6.632,3.6091,0;7.2741,3.6091,0;2.2861,3.8835,0;2.9282,3.8834,0;3.963,2.0787,0;3.6388,1.5245,0;8.3355,8.4971,0;7.3355,8.503,0;7.8385,9.0001,0;4.9651,4.4287,0;5.4626,3.5612,0;4.5951,3.0638,0;4.0976,3.9313,0;
Duplicates	CHEMBL5196828_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196828_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196828_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196828_p0.sdf