CompChem-Database: compound details

CompChem-Database: details for selected entry

DB11832_p7 (9555)

Formula C₂₆H₃₀N₅O₂

MW 444.56

InChIKey DYNHJHQFHQTFTP-RDYFGHMNNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 63

Number_Heavy_Atoms 33

Number_Rings 6

Number_Bonds 68

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 7

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 3.3

logP 3.2647

PSA 80.05

MR 134.216

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 200.34353

PM7_Total_Energy_ev -5110.8673

PM7_Electronic_Energy_ev -49077.05243

PM7_Dipole_Debye 12.44727

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.811

PM7_LUMO_Energy_ev -3.651

PM7_COSMO_Area_square_ang 435.4

PM7_COSMO_Volue_cubic_ang 541.28

PM7_Electron_Affinity_ev 3.651

PM7_Ionization_Energy_ev 10.811

PM7_Energy_Gap_ev 7.16

PM7_Global_Hardness_ev 3.58

PM7_Global_Softness_ev 0.27932960893854747

PM7_Chemical_Potential_ev -7.231

PM7_Electronigativity_ev 7.231

PM7_Back_Donation_Energy_ev -0.895

PM7_Electrophilicity_ev 7.3027040502793295

OPENEYE_Name [1-[2-[5-[(3-methyloxetan-3-yl)methoxy]benzimidazol-1-yl]-8-quinolyl]-4-piperidyl]ammonium

SMILES c1cc2ccc(nc2c(c1)N3CCC(CC3)[NH3+])n4cnc5c4ccc(c5)OCC6(COC6)C

Canonical_SMILES [NH3+]C1CCN(CC1)c1cccc2c1nc(cc2)n1cnc2c1ccc(c2)OCC1(C)COC1

InChI 1/C26H29N5O2/c1-26(14-32-15-26)16-33-20-6-7-22-21(13-20)28-17-31(22)24-8-5-18-3-2-4-23(25(18)29-24)30-11-9-19(27)10-12-30/h2-8,13,17,19H,9-12,14-16,27H2,1H3/p+1/fC26H30N5O2/h27H/q+1

InChI_3D 1S/C26H29N5O2/c1-26(14-32-15-26)16-33-20-6-7-22-21(13-20)28-17-31(22)24-8-5-18-3-2-4-23(25(18)29-24)30-11-9-19(27)10-12-30/h2-8,13,17,19H,9-12,14-16,27H2,1H3/p+1

AuxInfo 1/1/N:25,1,2,5,3,6,4,7,17,18,19,20,8,21,22,26,9,10,23,15,11,13,14,16,12,24,31,27,28,30,29,32,33/E:(9,10)(11,12)(14,15)/F:m/E:m/rA:63nCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNN+OOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;d4;d3;;;s2s3;s8;d10;s4d11;d5s12;s6d8;s7;;;s17;s18;;;s17s18;s21s22;s24;s24;d9s11;s12d16;s9s13s16;s14s19s20;s23;s21s22;s15s26;s1;s2;s3;s4;s5;s6;s7;s8;s9;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s25;s25;s25;s26;s26;s31;s31;s31;/rC:;.8707,-.4993,0;2.6039,-.5053,0;5.5713,.1223,0;0,1.0089,0;6.5551,-.0863,0;3.4805,-.0073,0;6.9252,1.61,0;4.4639,2.4977,0;1.7371,0,0;5.949,1.827,0;1.7414,1.0089,0;5.2712,1.0821,0;.8707,1.5185,0;7.2321,.6576,0;3.4848,1.0014,0;1.7382,4.0314,0;.0032,4.0314,0;1.7382,3.0262,0;.0032,3.0262,0;10.7979,1.8104,0;10.7294,3.2228,0;.8707,4.5289,0;10.0575,2.4823,0;8.7615,3.6584,0;8.8814,1.1864,0;5.4502,2.7019,0;2.6125,1.5125,0;4.3535,1.4968,0;.8707,2.5185,0;-.2529,5.8706,0;11.4699,2.5508,0;8.2094,.4459,0;-.4326,-.2506,0;.8712,-.9993,0;2.6011,-1.0053,0;5.2348,-.2475,0;-.4338,1.2576,0;6.7085,-.5622,0;3.9121,-.2597,0;7.262,1.9796,0;4.0941,2.8342,0;1.9083,4.5016,0;2.2307,3.9451,0;-.4893,3.9451,0;-.1669,4.5016,0;2.2304,3.114,0;1.9111,2.557,0;-.1697,2.557,0;-.489,3.114,0;10.4619,1.4401,0;11.1682,1.4743,0;11.0654,3.593,0;10.3592,3.5588,0;1.1917,4.9122,0;9.0975,4.0286,0;8.4255,3.2881,0;8.3913,3.9944,0;9.2517,.8504,0;8.5112,1.5224,0;-.6362,5.5495,0;.1305,6.1916,0;-.5739,6.2539,0;

Duplicates DB11832_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11832_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11832_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11832_p7.sdf

Formula	C₂₆H₃₀N₅O₂
MW	444.56
InChIKey	DYNHJHQFHQTFTP-RDYFGHMNNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	63
Number_Heavy_Atoms	33
Number_Rings	6
Number_Bonds	68
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	7
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	3.3
logP	3.2647
PSA	80.05
MR	134.216
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	200.34353
PM7_Total_Energy_ev	-5110.8673
PM7_Electronic_Energy_ev	-49077.05243
PM7_Dipole_Debye	12.44727
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.811
PM7_LUMO_Energy_ev	-3.651
PM7_COSMO_Area_square_ang	435.4
PM7_COSMO_Volue_cubic_ang	541.28
PM7_Electron_Affinity_ev	3.651
PM7_Ionization_Energy_ev	10.811
PM7_Energy_Gap_ev	7.16
PM7_Global_Hardness_ev	3.58
PM7_Global_Softness_ev	0.27932960893854747
PM7_Chemical_Potential_ev	-7.231
PM7_Electronigativity_ev	7.231
PM7_Back_Donation_Energy_ev	-0.895
PM7_Electrophilicity_ev	7.3027040502793295
OPENEYE_Name	[1-[2-[5-[(3-methyloxetan-3-yl)methoxy]benzimidazol-1-yl]-8-quinolyl]-4-piperidyl]ammonium
SMILES	c1cc2ccc(nc2c(c1)N3CCC(CC3)[NH3+])n4cnc5c4ccc(c5)OCC6(COC6)C
Canonical_SMILES	[NH3+]C1CCN(CC1)c1cccc2c1nc(cc2)n1cnc2c1ccc(c2)OCC1(C)COC1
InChI	1/C26H29N5O2/c1-26(14-32-15-26)16-33-20-6-7-22-21(13-20)28-17-31(22)24-8-5-18-3-2-4-23(25(18)29-24)30-11-9-19(27)10-12-30/h2-8,13,17,19H,9-12,14-16,27H2,1H3/p+1/fC26H30N5O2/h27H/q+1
InChI_3D	1S/C26H29N5O2/c1-26(14-32-15-26)16-33-20-6-7-22-21(13-20)28-17-31(22)24-8-5-18-3-2-4-23(25(18)29-24)30-11-9-19(27)10-12-30/h2-8,13,17,19H,9-12,14-16,27H2,1H3/p+1
AuxInfo	1/1/N:25,1,2,5,3,6,4,7,17,18,19,20,8,21,22,26,9,10,23,15,11,13,14,16,12,24,31,27,28,30,29,32,33/E:(9,10)(11,12)(14,15)/F:m/E:m/rA:63nCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNN+OOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;d4;d3;;;s2s3;s8;d10;s4d11;d5s12;s6d8;s7;;;s17;s18;;;s17s18;s21s22;s24;s24;d9s11;s12d16;s9s13s16;s14s19s20;s23;s21s22;s15s26;s1;s2;s3;s4;s5;s6;s7;s8;s9;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s25;s25;s25;s26;s26;s31;s31;s31;/rC:;.8707,-.4993,0;2.6039,-.5053,0;5.5713,.1223,0;0,1.0089,0;6.5551,-.0863,0;3.4805,-.0073,0;6.9252,1.61,0;4.4639,2.4977,0;1.7371,0,0;5.949,1.827,0;1.7414,1.0089,0;5.2712,1.0821,0;.8707,1.5185,0;7.2321,.6576,0;3.4848,1.0014,0;1.7382,4.0314,0;.0032,4.0314,0;1.7382,3.0262,0;.0032,3.0262,0;10.7979,1.8104,0;10.7294,3.2228,0;.8707,4.5289,0;10.0575,2.4823,0;8.7615,3.6584,0;8.8814,1.1864,0;5.4502,2.7019,0;2.6125,1.5125,0;4.3535,1.4968,0;.8707,2.5185,0;-.2529,5.8706,0;11.4699,2.5508,0;8.2094,.4459,0;-.4326,-.2506,0;.8712,-.9993,0;2.6011,-1.0053,0;5.2348,-.2475,0;-.4338,1.2576,0;6.7085,-.5622,0;3.9121,-.2597,0;7.262,1.9796,0;4.0941,2.8342,0;1.9083,4.5016,0;2.2307,3.9451,0;-.4893,3.9451,0;-.1669,4.5016,0;2.2304,3.114,0;1.9111,2.557,0;-.1697,2.557,0;-.489,3.114,0;10.4619,1.4401,0;11.1682,1.4743,0;11.0654,3.593,0;10.3592,3.5588,0;1.1917,4.9122,0;9.0975,4.0286,0;8.4255,3.2881,0;8.3913,3.9944,0;9.2517,.8504,0;8.5112,1.5224,0;-.6362,5.5495,0;.1305,6.1916,0;-.5739,6.2539,0;
Duplicates	DB11832_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11832_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11832_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11832_p7.sdf