CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL108245_s0_p0 (8809)

Formula C₂₂H₃₀N₄O

MW 366.51

InChIKey WMEXYJKBXVWCOJ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 57

Number_Heavy_Atoms 27

Number_Rings 4

Number_Bonds 60

Rotat_Bonds 6

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 5

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.66

logP 3.2732

PSA 40.63

MR 116.358

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 27.89273

PM7_Total_Energy_ev -4146.2298

PM7_Electronic_Energy_ev -34656.14468

PM7_Dipole_Debye 2.18216

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.433

PM7_LUMO_Energy_ev 0.104

PM7_COSMO_Area_square_ang 412.33

PM7_COSMO_Volue_cubic_ang 462.49

PM7_Electron_Affinity_ev -0.104

PM7_Ionization_Energy_ev 8.433

PM7_Energy_Gap_ev 8.537

PM7_Global_Hardness_ev 4.2685

PM7_Global_Softness_ev 0.23427433524657373

PM7_Chemical_Potential_ev -4.1645

PM7_Electronigativity_ev 4.1645

PM7_Back_Donation_Energy_ev -1.067125

PM7_Electrophilicity_ev 2.0315169556050137

OPENEYE_Name (1~{R})-5-methoxy-~{N}-[2-[4-(2-pyridyl)piperazin-1-yl]ethyl]tetralin-1-amine

SMILES c1ccnc(c1)N2CCN(CC2)CCNC3c4cccc(c4CCC3)OC

Canonical_SMILES COc1cccc2c1CCC[C@H]2NCCN1CCN(CC1)c1ccccn1

InChI 1/C22H30N4O/c1-27-21-9-5-6-18-19(21)7-4-8-20(18)23-12-13-25-14-16-26(17-15-25)22-10-2-3-11-24-22/h2-3,5-6,9-11,20,23H,4,7-8,12-17H2,1H3

InChI_3D 1S/C22H30N4O/c1-27-21-9-5-6-18-19(21)7-4-8-20(18)23-12-13-25-14-16-26(17-15-25)22-10-2-3-11-24-22/h2-3,5-6,9-11,20,23H,4,7-8,12-17H2,1H3/t20-/m1/s1

AuxInfo 1/0/N:20,1,3,13,2,4,12,14,5,6,7,22,21,17,18,15,16,8,9,19,10,11,26,23,25,24,27/E:(14,15)(16,17)/rA:57cCCCCCCCCCCCCCCCCCCCCCCNNNNOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s2;s1;s3;s4;d8;d5s9;d6;s9;s12;s13;;;s15;s16;s8s14;;;s21;d7s11;s11s15s16;s17s18s21;s19s22;s10s20;s1;s2;s3;s4;s5;s6;s7;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s20;s20;s21;s21;s22;s22;s26;/rC:;7.6393,6.2627,0;-.8675,.4975,0;7.2907,5.3195,0;8.6296,6.4382,0;.8675,.4975,0;-.8675,1.5027,0;7.9422,4.5535,0;8.9327,4.7277,0;9.2712,5.6704,0;.8675,1.5027,0;9.5752,3.9614,0;9.2338,3.0163,0;8.2433,2.8421,0;2.5981,1.4952,0;1.7352,3.0001,0;3.4701,1.9952,0;2.6071,3.5001,0;7.5943,3.613,0;11.6379,5.2111,0;4.3463,3.4975,0;5.2138,3.995,0;0,2.0104,0;1.735,2.0001,0;3.4788,3.0001,0;6.0813,4.4924,0;10.9942,5.9764,0;0,-.5,0;7.3187,6.6463,0;-1.3001,.2469,0;6.7984,5.2322,0;8.8008,6.9079,0;1.3001,.2469,0;-1.3012,1.7514,0;10.0086,3.712,0;9.8964,4.3446,0;9.234,2.5163,0;9.7263,2.9302,0;7.8105,2.5917,0;8.4144,2.3723,0;2.2749,1.1137,0;2.9181,1.1109,0;1.5651,3.4703,0;1.2427,2.9139,0;3.6388,1.5245,0;3.963,2.0787,0;2.9281,3.8834,0;2.2861,3.8835,0;7.2726,3.2302,0;11.2553,4.8892,0;12.0206,5.5329,0;11.9598,4.8285,0;4.5951,3.0638,0;4.0976,3.9313,0;4.9651,4.4287,0;5.4626,3.5612,0;6.0828,4.9924,0;

Duplicates CHEMBL108245_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108245_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108245_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108245_s0_p0.sdf

Formula	C₂₂H₃₀N₄O
MW	366.51
InChIKey	WMEXYJKBXVWCOJ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	57
Number_Heavy_Atoms	27
Number_Rings	4
Number_Bonds	60
Rotat_Bonds	6
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	5
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.66
logP	3.2732
PSA	40.63
MR	116.358
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	27.89273
PM7_Total_Energy_ev	-4146.2298
PM7_Electronic_Energy_ev	-34656.14468
PM7_Dipole_Debye	2.18216
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.433
PM7_LUMO_Energy_ev	0.104
PM7_COSMO_Area_square_ang	412.33
PM7_COSMO_Volue_cubic_ang	462.49
PM7_Electron_Affinity_ev	-0.104
PM7_Ionization_Energy_ev	8.433
PM7_Energy_Gap_ev	8.537
PM7_Global_Hardness_ev	4.2685
PM7_Global_Softness_ev	0.23427433524657373
PM7_Chemical_Potential_ev	-4.1645
PM7_Electronigativity_ev	4.1645
PM7_Back_Donation_Energy_ev	-1.067125
PM7_Electrophilicity_ev	2.0315169556050137
OPENEYE_Name	(1~{R})-5-methoxy-~{N}-[2-[4-(2-pyridyl)piperazin-1-yl]ethyl]tetralin-1-amine
SMILES	c1ccnc(c1)N2CCN(CC2)CCNC3c4cccc(c4CCC3)OC
Canonical_SMILES	COc1cccc2c1CCC[C@H]2NCCN1CCN(CC1)c1ccccn1
InChI	1/C22H30N4O/c1-27-21-9-5-6-18-19(21)7-4-8-20(18)23-12-13-25-14-16-26(17-15-25)22-10-2-3-11-24-22/h2-3,5-6,9-11,20,23H,4,7-8,12-17H2,1H3
InChI_3D	1S/C22H30N4O/c1-27-21-9-5-6-18-19(21)7-4-8-20(18)23-12-13-25-14-16-26(17-15-25)22-10-2-3-11-24-22/h2-3,5-6,9-11,20,23H,4,7-8,12-17H2,1H3/t20-/m1/s1
AuxInfo	1/0/N:20,1,3,13,2,4,12,14,5,6,7,22,21,17,18,15,16,8,9,19,10,11,26,23,25,24,27/E:(14,15)(16,17)/rA:57cCCCCCCCCCCCCCCCCCCCCCCNNNNOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s2;s1;s3;s4;d8;d5s9;d6;s9;s12;s13;;;s15;s16;s8s14;;;s21;d7s11;s11s15s16;s17s18s21;s19s22;s10s20;s1;s2;s3;s4;s5;s6;s7;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s20;s20;s21;s21;s22;s22;s26;/rC:;7.6393,6.2627,0;-.8675,.4975,0;7.2907,5.3195,0;8.6296,6.4382,0;.8675,.4975,0;-.8675,1.5027,0;7.9422,4.5535,0;8.9327,4.7277,0;9.2712,5.6704,0;.8675,1.5027,0;9.5752,3.9614,0;9.2338,3.0163,0;8.2433,2.8421,0;2.5981,1.4952,0;1.7352,3.0001,0;3.4701,1.9952,0;2.6071,3.5001,0;7.5943,3.613,0;11.6379,5.2111,0;4.3463,3.4975,0;5.2138,3.995,0;0,2.0104,0;1.735,2.0001,0;3.4788,3.0001,0;6.0813,4.4924,0;10.9942,5.9764,0;0,-.5,0;7.3187,6.6463,0;-1.3001,.2469,0;6.7984,5.2322,0;8.8008,6.9079,0;1.3001,.2469,0;-1.3012,1.7514,0;10.0086,3.712,0;9.8964,4.3446,0;9.234,2.5163,0;9.7263,2.9302,0;7.8105,2.5917,0;8.4144,2.3723,0;2.2749,1.1137,0;2.9181,1.1109,0;1.5651,3.4703,0;1.2427,2.9139,0;3.6388,1.5245,0;3.963,2.0787,0;2.9281,3.8834,0;2.2861,3.8835,0;7.2726,3.2302,0;11.2553,4.8892,0;12.0206,5.5329,0;11.9598,4.8285,0;4.5951,3.0638,0;4.0976,3.9313,0;4.9651,4.4287,0;5.4626,3.5612,0;6.0828,4.9924,0;
Duplicates	CHEMBL108245_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108245_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108245_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108245_s0_p0.sdf