CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07889_p7 (7395)

Formula C₂₃H₂₇N₆O₂

MW 419.51

InChIKey VCPXSBULBDYRLT-YTNDLUOGNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 58

Number_Heavy_Atoms 31

Number_Rings 4

Number_Bonds 61

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 8

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 1.55

logP 1.8005

PSA 89.01

MR 121.763

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 190.57448

PM7_Total_Energy_ev -4888.77353

PM7_Electronic_Energy_ev -42867.5447

PM7_Dipole_Debye 24.36272

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.665

PM7_LUMO_Energy_ev -3.973

PM7_COSMO_Area_square_ang 442.25

PM7_COSMO_Volue_cubic_ang 517.72

PM7_Electron_Affinity_ev 3.973

PM7_Ionization_Energy_ev 10.665

PM7_Energy_Gap_ev 6.692

PM7_Global_Hardness_ev 3.346

PM7_Global_Softness_ev 0.2988643156007173

PM7_Chemical_Potential_ev -7.319

PM7_Electronigativity_ev 7.319

PM7_Back_Donation_Energy_ev -0.8365

PM7_Electrophilicity_ev 8.004746114763897

OPENEYE_Name [(2~{S})-2-hydroxy-3-[4-[[4-(2-methylimidazo[1,2-a]pyridin-3-yl)pyrimidin-2-yl]amino]phenoxy]propyl]-dimethyl-ammonium

SMILES c1cc(ccc1Nc2nccc(n2)c3c(nc4n3cccc4)C)OCC(C[NH+](C)C)O

Canonical_SMILES C[NH+](C[C@@H](COc1ccc(cc1)Nc1nccc(n1)c1c(C)nc2n1cccc2)O)C

InChI 1/C23H26N6O2/c1-16-22(29-13-5-4-6-21(29)25-16)20-11-12-24-23(27-20)26-17-7-9-19(10-8-17)31-15-18(30)14-28(2)3/h4-13,18,30H,14-15H2,1-3H3,(H,24,26,27)/p+1/fC23H27N6O2/h26,28H/q+1

InChI_3D 1S/C23H26N6O2/c1-16-22(29-13-5-4-6-21(29)25-16)20-11-12-24-23(27-20)26-17-7-9-19(10-8-17)31-15-18(30)14-28(2)3/h4-13,18,30H,14-15H2,1-3H3,(H,24,26,27)/p+1/t18-/m0/s1

AuxInfo 1/1/N:18,19,20,15,16,14,1,2,3,4,5,6,17,21,22,11,7,23,8,9,12,10,13,24,26,28,25,29,27,30,31/E:(2,3)(7,8)(9,10)/F:m/E:m/rA:58cCCCCCCCCCCCCCCCCCCCCCCCNNNNNN+OOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;d5;s1d2;s3d4;s5;s9;d10;;;s12;d14;s15;d16;s11;;;;;s21s22;s6d13;d9s13;s11d12;s10s12s17;s7s13;s19s20s21;s23;s8s22;s1;s2;s3;s4;s5;s6;s14;s15;s16;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;s23;s28;s30;s29;/rC:6.9161,3.0968,0;5.6233,1.9396,0;7.5865,2.3478,0;6.2938,1.1906,0;2.3317,3.0092,0;2.6423,3.9651,0;5.9379,2.8889,0;7.2787,1.3909,0;3.0029,2.2678,0;2.6938,1.3168,0;3.2858,.5022,0;1.736,-.0013,0;4.2922,3.4289,0;.868,-.4979,0;;0,1.0058,0;.868,1.5137,0;4.2858,.5023,0;12.0658,.4873,0;12.8395,1.6711,0;10.882,1.261,0;8.9245,.8509,0;9.9032,1.0559,0;3.6241,4.1796,0;3.9816,2.473,0;2.6938,-.3126,0;1.736,1.0058,0;5.2709,3.634,0;11.8607,1.466,0;10.1083,.0772,0;7.9457,.6458,0;7.0713,3.5721,0;5.1338,1.8378,0;8.0756,2.4518,0;6.1365,.716,0;1.8428,2.9045,0;2.3067,4.3357,0;.8677,-.9979,0;-.4327,-.2506,0;-.4337,1.2545,0;.868,2.0137,0;4.2858,1.0023,0;4.2858,.0023,0;4.7858,.5023,0;11.5764,.3847,0;12.5551,.5898,0;12.1683,-.0021,0;12.942,1.1817,0;12.7369,2.1604,0;13.3288,1.7736,0;10.9845,.7716,0;10.7794,1.7503,0;9.027,.3615,0;8.8219,1.3402,0;9.8007,1.5453,0;5.4268,4.109,0;10.5833,-.0787,0;11.7582,1.9554,0;

Duplicates DB07889_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07889_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07889_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07889_p7.sdf

Formula	C₂₃H₂₇N₆O₂
MW	419.51
InChIKey	VCPXSBULBDYRLT-YTNDLUOGNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	58
Number_Heavy_Atoms	31
Number_Rings	4
Number_Bonds	61
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	8
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	1.55
logP	1.8005
PSA	89.01
MR	121.763
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	190.57448
PM7_Total_Energy_ev	-4888.77353
PM7_Electronic_Energy_ev	-42867.5447
PM7_Dipole_Debye	24.36272
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.665
PM7_LUMO_Energy_ev	-3.973
PM7_COSMO_Area_square_ang	442.25
PM7_COSMO_Volue_cubic_ang	517.72
PM7_Electron_Affinity_ev	3.973
PM7_Ionization_Energy_ev	10.665
PM7_Energy_Gap_ev	6.692
PM7_Global_Hardness_ev	3.346
PM7_Global_Softness_ev	0.2988643156007173
PM7_Chemical_Potential_ev	-7.319
PM7_Electronigativity_ev	7.319
PM7_Back_Donation_Energy_ev	-0.8365
PM7_Electrophilicity_ev	8.004746114763897
OPENEYE_Name	[(2~{S})-2-hydroxy-3-[4-[[4-(2-methylimidazo[1,2-a]pyridin-3-yl)pyrimidin-2-yl]amino]phenoxy]propyl]-dimethyl-ammonium
SMILES	c1cc(ccc1Nc2nccc(n2)c3c(nc4n3cccc4)C)OCC(C[NH+](C)C)O
Canonical_SMILES	C[NH+](C[C@@H](COc1ccc(cc1)Nc1nccc(n1)c1c(C)nc2n1cccc2)O)C
InChI	1/C23H26N6O2/c1-16-22(29-13-5-4-6-21(29)25-16)20-11-12-24-23(27-20)26-17-7-9-19(10-8-17)31-15-18(30)14-28(2)3/h4-13,18,30H,14-15H2,1-3H3,(H,24,26,27)/p+1/fC23H27N6O2/h26,28H/q+1
InChI_3D	1S/C23H26N6O2/c1-16-22(29-13-5-4-6-21(29)25-16)20-11-12-24-23(27-20)26-17-7-9-19(10-8-17)31-15-18(30)14-28(2)3/h4-13,18,30H,14-15H2,1-3H3,(H,24,26,27)/p+1/t18-/m0/s1
AuxInfo	1/1/N:18,19,20,15,16,14,1,2,3,4,5,6,17,21,22,11,7,23,8,9,12,10,13,24,26,28,25,29,27,30,31/E:(2,3)(7,8)(9,10)/F:m/E:m/rA:58cCCCCCCCCCCCCCCCCCCCCCCCNNNNNN+OOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;d5;s1d2;s3d4;s5;s9;d10;;;s12;d14;s15;d16;s11;;;;;s21s22;s6d13;d9s13;s11d12;s10s12s17;s7s13;s19s20s21;s23;s8s22;s1;s2;s3;s4;s5;s6;s14;s15;s16;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;s23;s28;s30;s29;/rC:6.9161,3.0968,0;5.6233,1.9396,0;7.5865,2.3478,0;6.2938,1.1906,0;2.3317,3.0092,0;2.6423,3.9651,0;5.9379,2.8889,0;7.2787,1.3909,0;3.0029,2.2678,0;2.6938,1.3168,0;3.2858,.5022,0;1.736,-.0013,0;4.2922,3.4289,0;.868,-.4979,0;;0,1.0058,0;.868,1.5137,0;4.2858,.5023,0;12.0658,.4873,0;12.8395,1.6711,0;10.882,1.261,0;8.9245,.8509,0;9.9032,1.0559,0;3.6241,4.1796,0;3.9816,2.473,0;2.6938,-.3126,0;1.736,1.0058,0;5.2709,3.634,0;11.8607,1.466,0;10.1083,.0772,0;7.9457,.6458,0;7.0713,3.5721,0;5.1338,1.8378,0;8.0756,2.4518,0;6.1365,.716,0;1.8428,2.9045,0;2.3067,4.3357,0;.8677,-.9979,0;-.4327,-.2506,0;-.4337,1.2545,0;.868,2.0137,0;4.2858,1.0023,0;4.2858,.0023,0;4.7858,.5023,0;11.5764,.3847,0;12.5551,.5898,0;12.1683,-.0021,0;12.942,1.1817,0;12.7369,2.1604,0;13.3288,1.7736,0;10.9845,.7716,0;10.7794,1.7503,0;9.027,.3615,0;8.8219,1.3402,0;9.8007,1.5453,0;5.4268,4.109,0;10.5833,-.0787,0;11.7582,1.9554,0;
Duplicates	DB07889_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07889_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07889_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07889_p7.sdf