CompChem-Database: compound details

CompChem-Database: details for selected entry

DB11832_p0 (9554)

Formula C₂₆H₂₉N₅O₂

MW 443.55

InChIKey DYNHJHQFHQTFTP-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 62

Number_Heavy_Atoms 33

Number_Rings 6

Number_Bonds 67

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 7

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 3.3

logP 4.6818

PSA 78.43

MR 132.958

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 61.39949

PM7_Total_Energy_ev -5103.69654

PM7_Electronic_Energy_ev -47808.64167

PM7_Dipole_Debye 6.83703

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.217

PM7_LUMO_Energy_ev -1.32

PM7_COSMO_Area_square_ang 446.29

PM7_COSMO_Volue_cubic_ang 542.44

PM7_Electron_Affinity_ev 1.32

PM7_Ionization_Energy_ev 8.217

PM7_Energy_Gap_ev 6.897

PM7_Global_Hardness_ev 3.4485

PM7_Global_Softness_ev 0.2899811512251704

PM7_Chemical_Potential_ev -4.7685

PM7_Electronigativity_ev 4.7685

PM7_Back_Donation_Energy_ev -0.862125

PM7_Electrophilicity_ev 3.296881578947368

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

SMILES c1cc2ccc(nc2c(c1)N3CCC(CC3)N)n4cnc5c4ccc(c5)OCC6(COC6)C

Canonical_SMILES NC1CCN(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

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

AuxInfo 1/0/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)/rA:62nCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/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;-.7454,5.7842,0;-.0814,6.3402,0;

Duplicates DB11832_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11832_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11832_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11832_p0.sdf

Formula	C₂₆H₂₉N₅O₂
MW	443.55
InChIKey	DYNHJHQFHQTFTP-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	62
Number_Heavy_Atoms	33
Number_Rings	6
Number_Bonds	67
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	7
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	3.3
logP	4.6818
PSA	78.43
MR	132.958
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	61.39949
PM7_Total_Energy_ev	-5103.69654
PM7_Electronic_Energy_ev	-47808.64167
PM7_Dipole_Debye	6.83703
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.217
PM7_LUMO_Energy_ev	-1.32
PM7_COSMO_Area_square_ang	446.29
PM7_COSMO_Volue_cubic_ang	542.44
PM7_Electron_Affinity_ev	1.32
PM7_Ionization_Energy_ev	8.217
PM7_Energy_Gap_ev	6.897
PM7_Global_Hardness_ev	3.4485
PM7_Global_Softness_ev	0.2899811512251704
PM7_Chemical_Potential_ev	-4.7685
PM7_Electronigativity_ev	4.7685
PM7_Back_Donation_Energy_ev	-0.862125
PM7_Electrophilicity_ev	3.296881578947368
OPENEYE_Name	1-[2-[5-[(3-methyloxetan-3-yl)methoxy]benzimidazol-1-yl]-8-quinolyl]piperidin-4-amine
SMILES	c1cc2ccc(nc2c(c1)N3CCC(CC3)N)n4cnc5c4ccc(c5)OCC6(COC6)C
Canonical_SMILES	NC1CCN(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
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
AuxInfo	1/0/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)/rA:62nCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/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;-.7454,5.7842,0;-.0814,6.3402,0;
Duplicates	DB11832_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11832_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11832_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11832_p0.sdf