CompChem-Database: compound details

CompChem-Database: details for selected entry

DB16230_p7 (12932)

Formula C₂₂H₃₁N₄O

MW 367.51

InChIKey DYTOQURYRYYNOR-FOFAMBDVNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 58

Number_Heavy_Atoms 27

Number_Rings 3

Number_Bonds 60

Rotat_Bonds 8

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.48

logP 3.6606

PSA 49.67

MR 119.151

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 139.82212

PM7_Total_Energy_ev -4154.52118

PM7_Electronic_Energy_ev -38349.55902

PM7_Dipole_Debye 10.5183

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.626

PM7_LUMO_Energy_ev -3.971

PM7_COSMO_Area_square_ang 389.27

PM7_COSMO_Volue_cubic_ang 490.98

PM7_Electron_Affinity_ev 3.971

PM7_Ionization_Energy_ev 11.626

PM7_Energy_Gap_ev 7.655

PM7_Global_Hardness_ev 3.8275

PM7_Global_Softness_ev 0.2612671456564337

PM7_Chemical_Potential_ev -7.7985

PM7_Electronigativity_ev 7.7985

PM7_Back_Donation_Energy_ev -0.956875

PM7_Electrophilicity_ev 7.944690039190072

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

SMILES c1ccc(cc1)C[NH+]2CCN(CC2)C(=O)c3cccnc3NCCC(C)C

Canonical_SMILES CC(CCNc1ncccc1C(=O)N1CC[NH+](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)/p+1/fC22H31N4O/h24-25H/q+1

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)/p+1

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:58nCCCCCCCCCCCCCCCCCCCCCCNNN+NOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s25;/rC:-.6948,-7.0262,0;.2889,-7.2061,0;-1.0364,-6.0863,0;-.8675,.4975,0;;.9376,-6.4382,0;-.3877,-5.3185,0;-.8675,1.5027,0;.8675,.4975,0;.6026,-5.4905,0;.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;1.248,-4.7267,0;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;-1.0175,-7.4082,0;.4577,-7.6767,0;-1.5286,-5.9986,0;-1.3001,.2469,0;0,-.5,0;1.4295,-6.5281,0;-.5585,-4.8486,0;-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;1.6299,-5.0494,0;.8661,-4.404,0;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;2.699,-3.7728,0;

Duplicates DB16230_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16230_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16230_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16230_p7.sdf

Formula	C₂₂H₃₁N₄O
MW	367.51
InChIKey	DYTOQURYRYYNOR-FOFAMBDVNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	58
Number_Heavy_Atoms	27
Number_Rings	3
Number_Bonds	60
Rotat_Bonds	8
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.48
logP	3.6606
PSA	49.67
MR	119.151
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	139.82212
PM7_Total_Energy_ev	-4154.52118
PM7_Electronic_Energy_ev	-38349.55902
PM7_Dipole_Debye	10.5183
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.626
PM7_LUMO_Energy_ev	-3.971
PM7_COSMO_Area_square_ang	389.27
PM7_COSMO_Volue_cubic_ang	490.98
PM7_Electron_Affinity_ev	3.971
PM7_Ionization_Energy_ev	11.626
PM7_Energy_Gap_ev	7.655
PM7_Global_Hardness_ev	3.8275
PM7_Global_Softness_ev	0.2612671456564337
PM7_Chemical_Potential_ev	-7.7985
PM7_Electronigativity_ev	7.7985
PM7_Back_Donation_Energy_ev	-0.956875
PM7_Electrophilicity_ev	7.944690039190072
OPENEYE_Name	(4-benzylpiperazin-4-ium-1-yl)-[2-(isopentylamino)-3-pyridyl]methanone
SMILES	c1ccc(cc1)C[NH+]2CCN(CC2)C(=O)c3cccnc3NCCC(C)C
Canonical_SMILES	CC(CCNc1ncccc1C(=O)N1CC[NH+](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)/p+1/fC22H31N4O/h24-25H/q+1
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)/p+1
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:58nCCCCCCCCCCCCCCCCCCCCCCNNN+NOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s25;/rC:-.6948,-7.0262,0;.2889,-7.2061,0;-1.0364,-6.0863,0;-.8675,.4975,0;;.9376,-6.4382,0;-.3877,-5.3185,0;-.8675,1.5027,0;.8675,.4975,0;.6026,-5.4905,0;.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;1.248,-4.7267,0;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;-1.0175,-7.4082,0;.4577,-7.6767,0;-1.5286,-5.9986,0;-1.3001,.2469,0;0,-.5,0;1.4295,-6.5281,0;-.5585,-4.8486,0;-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;1.6299,-5.0494,0;.8661,-4.404,0;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;2.699,-3.7728,0;
Duplicates	DB16230_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16230_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16230_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16230_p7.sdf