CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL108245_s0_p7 (8810)

Formula C₂₂H₃₁N₄O

MW 367.51

InChIKey WMEXYJKBXVWCOJ-XHQNRGLNNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 58

Number_Heavy_Atoms 27

Number_Rings 4

Number_Bonds 61

Rotat_Bonds 6

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 5

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.66

logP 1.8561

PSA 45.21

MR 117.615

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 164.91249

PM7_Total_Energy_ev -4153.60255

PM7_Electronic_Energy_ev -35107.85906

PM7_Dipole_Debye 11.21426

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.418

PM7_LUMO_Energy_ev -3.779

PM7_COSMO_Area_square_ang 413.34

PM7_COSMO_Volue_cubic_ang 464.19

PM7_Electron_Affinity_ev 3.779

PM7_Ionization_Energy_ev 10.418

PM7_Energy_Gap_ev 6.639

PM7_Global_Hardness_ev 3.3195

PM7_Global_Softness_ev 0.3012501882813677

PM7_Chemical_Potential_ev -7.0985

PM7_Electronigativity_ev 7.0985

PM7_Back_Donation_Energy_ev -0.829875

PM7_Electrophilicity_ev 7.589803020033138

OPENEYE_Name [(1~{R})-5-methoxytetralin-1-yl]-[2-[4-(2-pyridyl)piperazin-1-yl]ethyl]ammonium

SMILES c1ccnc(c1)N2CCN(CC2)CC[NH2+]C3c4cccc(c4CCC3)OC

Canonical_SMILES COc1cccc2c1CCC[C@H]2[NH2+]CCN1CCN(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/p+1/fC22H31N4O/h23H/q+1

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/p+1/t20-/m1/s1

AuxInfo 1/1/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)/F:m/E:m/rA:58cCCCCCCCCCCCCCCCCCCCCCCNNNN+OHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s26;/rC:;5.3272,6.7268,0;-.8675,.4975,0;5.9698,5.9533,0;5.6704,7.6721,0;.8675,.4975,0;-.8675,1.5027,0;6.9589,6.1345,0;7.3032,7.0794,0;6.6561,7.8439,0;.8675,1.5027,0;8.2882,7.2527,0;8.9359,6.4844,0;8.5915,5.5395,0;1.7352,3.0001,0;2.5981,1.4952,0;2.6071,3.5001,0;3.4701,1.9952,0;7.5994,5.363,0;6.3533,9.5493,0;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;6.997,8.784,0;0,-.5,0;4.8347,6.641,0;-1.3001,.2469,0;5.7992,5.4833,0;5.3492,8.0553,0;1.3001,.2469,0;-1.3012,1.7514,0;8.7208,7.5033,0;8.1169,7.7224,0;9.3691,6.2347,0;9.2568,6.8679,0;8.592,5.0395,0;9.084,5.4528,0;1.2427,2.9139,0;1.5651,3.4703,0;2.9181,1.1109,0;2.2749,1.1137,0;2.2861,3.8835,0;2.9282,3.8834,0;3.963,2.0787,0;3.6388,1.5245,0;7.7701,4.893,0;5.9706,9.2275,0;6.7359,9.8712,0;6.0314,9.932,0;4.0976,3.9313,0;4.5951,3.0638,0;5.4626,3.5612,0;4.9651,4.4287,0;5.8326,4.9262,0;6.3301,4.0587,0;

Duplicates CHEMBL108245_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108245_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108245_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108245_s0_p7.sdf

Formula	C₂₂H₃₁N₄O
MW	367.51
InChIKey	WMEXYJKBXVWCOJ-XHQNRGLNNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	58
Number_Heavy_Atoms	27
Number_Rings	4
Number_Bonds	61
Rotat_Bonds	6
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	5
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.66
logP	1.8561
PSA	45.21
MR	117.615
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	164.91249
PM7_Total_Energy_ev	-4153.60255
PM7_Electronic_Energy_ev	-35107.85906
PM7_Dipole_Debye	11.21426
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.418
PM7_LUMO_Energy_ev	-3.779
PM7_COSMO_Area_square_ang	413.34
PM7_COSMO_Volue_cubic_ang	464.19
PM7_Electron_Affinity_ev	3.779
PM7_Ionization_Energy_ev	10.418
PM7_Energy_Gap_ev	6.639
PM7_Global_Hardness_ev	3.3195
PM7_Global_Softness_ev	0.3012501882813677
PM7_Chemical_Potential_ev	-7.0985
PM7_Electronigativity_ev	7.0985
PM7_Back_Donation_Energy_ev	-0.829875
PM7_Electrophilicity_ev	7.589803020033138
OPENEYE_Name	[(1~{R})-5-methoxytetralin-1-yl]-[2-[4-(2-pyridyl)piperazin-1-yl]ethyl]ammonium
SMILES	c1ccnc(c1)N2CCN(CC2)CC[NH2+]C3c4cccc(c4CCC3)OC
Canonical_SMILES	COc1cccc2c1CCC[C@H]2[NH2+]CCN1CCN(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/p+1/fC22H31N4O/h23H/q+1
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/p+1/t20-/m1/s1
AuxInfo	1/1/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)/F:m/E:m/rA:58cCCCCCCCCCCCCCCCCCCCCCCNNNN+OHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s26;/rC:;5.3272,6.7268,0;-.8675,.4975,0;5.9698,5.9533,0;5.6704,7.6721,0;.8675,.4975,0;-.8675,1.5027,0;6.9589,6.1345,0;7.3032,7.0794,0;6.6561,7.8439,0;.8675,1.5027,0;8.2882,7.2527,0;8.9359,6.4844,0;8.5915,5.5395,0;1.7352,3.0001,0;2.5981,1.4952,0;2.6071,3.5001,0;3.4701,1.9952,0;7.5994,5.363,0;6.3533,9.5493,0;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;6.997,8.784,0;0,-.5,0;4.8347,6.641,0;-1.3001,.2469,0;5.7992,5.4833,0;5.3492,8.0553,0;1.3001,.2469,0;-1.3012,1.7514,0;8.7208,7.5033,0;8.1169,7.7224,0;9.3691,6.2347,0;9.2568,6.8679,0;8.592,5.0395,0;9.084,5.4528,0;1.2427,2.9139,0;1.5651,3.4703,0;2.9181,1.1109,0;2.2749,1.1137,0;2.2861,3.8835,0;2.9282,3.8834,0;3.963,2.0787,0;3.6388,1.5245,0;7.7701,4.893,0;5.9706,9.2275,0;6.7359,9.8712,0;6.0314,9.932,0;4.0976,3.9313,0;4.5951,3.0638,0;5.4626,3.5612,0;4.9651,4.4287,0;5.8326,4.9262,0;6.3301,4.0587,0;
Duplicates	CHEMBL108245_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108245_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108245_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108245_s0_p7.sdf