CompChem-Database: compound details

CompChem-Database: details for selected entry

DB16230_p0 (12931)

Formula C₂₂H₃₀N₄O

MW 366.51

InChIKey DYTOQURYRYYNOR-LQFNOIFHNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 57

Number_Heavy_Atoms 27

Number_Rings 3

Number_Bonds 59

Rotat_Bonds 8

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.48

logP 3.4464

PSA 48.47

MR 118.188

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 2.52299

PM7_Total_Energy_ev -4147.24855

PM7_Electronic_Energy_ev -36253.17652

PM7_Dipole_Debye 2.43664

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.695

PM7_LUMO_Energy_ev -0.278

PM7_COSMO_Area_square_ang 409.7

PM7_COSMO_Volue_cubic_ang 478.74

PM7_Electron_Affinity_ev 0.278

PM7_Ionization_Energy_ev 8.695

PM7_Energy_Gap_ev 8.417

PM7_Global_Hardness_ev 4.2085

PM7_Global_Softness_ev 0.23761435190685518

PM7_Chemical_Potential_ev -4.4865

PM7_Electronigativity_ev 4.4865

PM7_Back_Donation_Energy_ev -1.052125

PM7_Electrophilicity_ev 2.3914318937863848

OPENEYE_Name (4-benzylpiperazin-1-yl)-[2-(isopentylamino)-3-pyridyl]methanone

SMILES c1ccc(cc1)CN2CCN(CC2)C(=O)c3cccnc3NCCC(C)C

Canonical_SMILES CC(CCNc1ncccc1C(=O)N1CCN(CC1)Cc1ccccc1)C

InChI 1/C22H30N4O/c1-18(2)10-12-24-21-20(9-6-11-23-21)22(27)26-15-13-25(14-16-26)17-19-7-4-3-5-8-19/h3-9,11,18H,10,12-17H2,1-2H3,(H,23,24)/f/h24H

InChI_3D 1S/C22H30N4O/c1-18(2)10-12-24-21-20(9-6-11-23-21)22(27)26-15-13-25(14-16-26)17-19-7-4-3-5-8-19/h3-9,11,18H,10,12-17H2,1-2H3,(H,23,24)

AuxInfo 1/1/N:17,18,1,2,3,4,6,7,5,20,8,21,15,16,13,14,19,22,10,9,11,12,23,26,25,24,27/E:(1,2)(4,5)(7,8)(13,14)(15,16)/F:m/E:m/rA:57nCCCCCCCCCCCCCCCCCCCCCCNNNNOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;s4;s5;d6s7;d9;s9;;;s13;s14;;;s10;;s20;s17s18s20;d8s11;s12s13s14;s15s16s19;s11s21;d12;s1;s2;s3;s4;s5;s6;s7;s8;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s21;s21;s22;s26;/rC:2.3716,-7.4003,0;3.2398,-6.904,0;1.5048,-6.9015,0;-.8675,.4975,0;;3.2413,-5.8988,0;1.5063,-5.8963,0;-.8675,1.5027,0;.8675,.4975,0;2.3745,-5.3899,0;.8675,1.5027,0;2.3818,-.3797,0;1.5122,-1.876,0;3.247,-1.8786,0;1.5107,-2.8811,0;3.2455,-2.8837,0;3.735,1.9942,0;4.7379,2.9913,0;2.376,-4.3899,0;2.7379,2.9972,0;1.7379,3.0001,0;3.7379,2.9942,0;0,2.0104,0;2.3803,-1.3797,0;2.3774,-3.3899,0;1.735,2.0001,0;3.2485,.119,0;2.3709,-7.9003,0;3.6721,-7.1553,0;1.0718,-7.1515,0;-1.3001,.2469,0;0,-.5,0;3.6754,-5.6508,0;1.0729,-5.647,0;-1.3012,1.7514,0;1.3427,-1.4056,0;1.0196,-1.9617,0;3.7394,-1.9656,0;3.4178,-1.4086,0;1.0186,-2.7926,0;1.3372,-3.3501,0;3.4177,-3.3531,0;3.7379,-2.7966,0;3.235,1.9957,0;4.235,1.9928,0;3.7335,1.4942,0;4.7365,2.4913,0;5.2379,2.9898,0;4.7394,3.4913,0;2.876,-4.3906,0;1.876,-4.3892,0;2.7365,2.4972,0;2.7394,3.4972,0;1.7394,3.5001,0;1.2379,3.0016,0;3.7394,3.4942,0;2.1673,1.7489,0;

Duplicates DB16230_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16230_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16230_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16230_p0.sdf

Formula	C₂₂H₃₀N₄O
MW	366.51
InChIKey	DYTOQURYRYYNOR-LQFNOIFHNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	57
Number_Heavy_Atoms	27
Number_Rings	3
Number_Bonds	59
Rotat_Bonds	8
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.48
logP	3.4464
PSA	48.47
MR	118.188
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	2.52299
PM7_Total_Energy_ev	-4147.24855
PM7_Electronic_Energy_ev	-36253.17652
PM7_Dipole_Debye	2.43664
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.695
PM7_LUMO_Energy_ev	-0.278
PM7_COSMO_Area_square_ang	409.7
PM7_COSMO_Volue_cubic_ang	478.74
PM7_Electron_Affinity_ev	0.278
PM7_Ionization_Energy_ev	8.695
PM7_Energy_Gap_ev	8.417
PM7_Global_Hardness_ev	4.2085
PM7_Global_Softness_ev	0.23761435190685518
PM7_Chemical_Potential_ev	-4.4865
PM7_Electronigativity_ev	4.4865
PM7_Back_Donation_Energy_ev	-1.052125
PM7_Electrophilicity_ev	2.3914318937863848
OPENEYE_Name	(4-benzylpiperazin-1-yl)-[2-(isopentylamino)-3-pyridyl]methanone
SMILES	c1ccc(cc1)CN2CCN(CC2)C(=O)c3cccnc3NCCC(C)C
Canonical_SMILES	CC(CCNc1ncccc1C(=O)N1CCN(CC1)Cc1ccccc1)C
InChI	1/C22H30N4O/c1-18(2)10-12-24-21-20(9-6-11-23-21)22(27)26-15-13-25(14-16-26)17-19-7-4-3-5-8-19/h3-9,11,18H,10,12-17H2,1-2H3,(H,23,24)/f/h24H
InChI_3D	1S/C22H30N4O/c1-18(2)10-12-24-21-20(9-6-11-23-21)22(27)26-15-13-25(14-16-26)17-19-7-4-3-5-8-19/h3-9,11,18H,10,12-17H2,1-2H3,(H,23,24)
AuxInfo	1/1/N:17,18,1,2,3,4,6,7,5,20,8,21,15,16,13,14,19,22,10,9,11,12,23,26,25,24,27/E:(1,2)(4,5)(7,8)(13,14)(15,16)/F:m/E:m/rA:57nCCCCCCCCCCCCCCCCCCCCCCNNNNOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;s4;s5;d6s7;d9;s9;;;s13;s14;;;s10;;s20;s17s18s20;d8s11;s12s13s14;s15s16s19;s11s21;d12;s1;s2;s3;s4;s5;s6;s7;s8;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s21;s21;s22;s26;/rC:2.3716,-7.4003,0;3.2398,-6.904,0;1.5048,-6.9015,0;-.8675,.4975,0;;3.2413,-5.8988,0;1.5063,-5.8963,0;-.8675,1.5027,0;.8675,.4975,0;2.3745,-5.3899,0;.8675,1.5027,0;2.3818,-.3797,0;1.5122,-1.876,0;3.247,-1.8786,0;1.5107,-2.8811,0;3.2455,-2.8837,0;3.735,1.9942,0;4.7379,2.9913,0;2.376,-4.3899,0;2.7379,2.9972,0;1.7379,3.0001,0;3.7379,2.9942,0;0,2.0104,0;2.3803,-1.3797,0;2.3774,-3.3899,0;1.735,2.0001,0;3.2485,.119,0;2.3709,-7.9003,0;3.6721,-7.1553,0;1.0718,-7.1515,0;-1.3001,.2469,0;0,-.5,0;3.6754,-5.6508,0;1.0729,-5.647,0;-1.3012,1.7514,0;1.3427,-1.4056,0;1.0196,-1.9617,0;3.7394,-1.9656,0;3.4178,-1.4086,0;1.0186,-2.7926,0;1.3372,-3.3501,0;3.4177,-3.3531,0;3.7379,-2.7966,0;3.235,1.9957,0;4.235,1.9928,0;3.7335,1.4942,0;4.7365,2.4913,0;5.2379,2.9898,0;4.7394,3.4913,0;2.876,-4.3906,0;1.876,-4.3892,0;2.7365,2.4972,0;2.7394,3.4972,0;1.7394,3.5001,0;1.2379,3.0016,0;3.7394,3.4942,0;2.1673,1.7489,0;
Duplicates	DB16230_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16230_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16230_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16230_p0.sdf