CompChem-Database: compound details

CompChem-Database: details for selected entry

DB05590_p7 (5512)

Formula C₂₄H₃₃N₂O₅

MW 429.54

InChIKey OANCEOSLKSTLTA-FJRMLTLHNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 64

Number_Heavy_Atoms 31

Number_Rings 3

Number_Bonds 66

Rotat_Bonds 13

Unbranched_Chain 3

Chiral_Centers 2

ONatoms 7

HB_Donor 4

HB_Acceptor 4

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 0.54

logP 0.5483

PSA 106.84

MR 120.163

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -40.64686

PM7_Total_Energy_ev -5236.18626

PM7_Electronic_Energy_ev -44196.25693

PM7_Dipole_Debye 13.00667

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.836

PM7_LUMO_Energy_ev -3.289

PM7_COSMO_Area_square_ang 472.35

PM7_COSMO_Volue_cubic_ang 535

PM7_Electron_Affinity_ev 3.289

PM7_Ionization_Energy_ev 10.836

PM7_Energy_Gap_ev 7.547

PM7_Global_Hardness_ev 3.7735

PM7_Global_Softness_ev 0.26500596263415926

PM7_Chemical_Potential_ev -7.0625

PM7_Electronigativity_ev 7.0625

PM7_Back_Donation_Energy_ev -0.943375

PM7_Electrophilicity_ev 6.6091037829601165

OPENEYE_Name [(2~{S})-7-[2-(dimethylamino)-2-oxo-ethoxy]tetralin-2-yl]-[(2~{R})-2-hydroxy-2-[4-hydroxy-3-(2-hydroxyethyl)phenyl]ethyl]ammonium

SMILES c1cc(cc2c1CCC(C2)[NH2+]CC(c3ccc(c(c3)CCO)O)O)OCC(=O)N(C)C

Canonical_SMILES OCCc1cc(ccc1O)[C@H](C[NH2+][C@H]1CCc2c(C1)cc(cc2)OCC(=O)N(C)C)O

InChI 1/C24H32N2O5/c1-26(2)24(30)15-31-21-7-4-16-3-6-20(12-19(16)13-21)25-14-23(29)17-5-8-22(28)18(11-17)9-10-27/h4-5,7-8,11,13,20,23,25,27-29H,3,6,9-10,12,14-15H2,1-2H3/p+1/fC24H33N2O5/h25H/q+1

InChI_3D 1S/C24H32N2O5/c1-26(2)24(30)15-31-21-7-4-16-3-6-20(12-19(16)13-21)25-14-23(29)17-5-8-22(28)18(11-17)9-10-27/h4-5,7-8,11,13,20,23,25,27-29H,3,6,9-10,12,14-15H2,1-2H3/p+1/t20-,23-/m0/s1

AuxInfo 1/1/N:18,19,14,1,2,16,3,4,20,23,6,15,5,22,21,7,9,10,8,17,11,12,24,13,25,26,29,28,30,27,31/E:(1,2)/F:m/E:m/rA:64cCCCCCCCCCCCCCCCCCCCCCCCCN+NOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;s1;s5d7;s2d6;s6;s3d5;s4d10;;s7;s8;s14;s15s16;;;s10;s13;;s20;s9s22;s17s22;s13s18s19;d13;s12;s23;s24;s11s21;s1;s2;s3;s4;s5;s6;s14;s14;s15;s15;s16;s16;s17;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s25;s28;s29;s30;s25;/rC:.8679,-.4978,0;4.4534,6.2356,0;;4.7973,7.1801,0;.8679,1.5135,0;6.0838,5.642,0;1.7371,0,0;1.7358,1.0057,0;5.0984,5.4713,0;6.4276,6.5866,0;0,1.0057,0;5.7861,7.3604,0;-2.5966,.4982,0;2.6038,-.4989,0;2.6012,1.5124,0;3.4748,.0022,0;3.4735,1.0079,0;-1.7263,-.9993,0;-3.4583,-1.0043,0;7.413,6.7573,0;-1.732,1.0007,0;4.4142,3.592,0;8.3983,6.9279,0;4.7563,4.5317,0;4.0722,2.6523,0;-2.5937,-.5018,0;-3.4641,.9957,0;6.1282,8.3001,0;9.3836,7.0986,0;5.696,4.1896,0;-.8675,1.5032,0;.8677,-.9978,0;3.9612,6.1481,0;-.4327,-.2506,0;4.4748,7.5622,0;.8679,2.0135,0;6.4046,5.2585,0;2.925,-.8821,0;2.2825,-.882,0;2.2783,1.8942,0;2.922,1.8959,0;3.9672,.0892,0;3.6455,-.4677,0;3.966,.9214,0;-1.4775,-.5656,0;-1.975,-1.433,0;-1.2925,-1.248,0;-3.2071,-1.4366,0;-3.7096,-.572,0;-3.8906,-1.2556,0;7.3276,7.2499,0;7.4983,6.2646,0;-1.9833,1.433,0;-1.4808,.5684,0;4.8841,3.4209,0;3.9444,3.763,0;8.313,7.4206,0;8.4836,6.4353,0;4.2865,4.7027,0;3.6023,2.8234,0;5.8069,8.6831,0;9.556,7.5679,0;5.7828,3.6972,0;4.542,2.4813,0;

Duplicates DB05590_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005500-0000005749/DB05590_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005500-0000005749/DB05590_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005500-0000005749/DB05590_p7.sdf

Formula	C₂₄H₃₃N₂O₅
MW	429.54
InChIKey	OANCEOSLKSTLTA-FJRMLTLHNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	64
Number_Heavy_Atoms	31
Number_Rings	3
Number_Bonds	66
Rotat_Bonds	13
Unbranched_Chain	3
Chiral_Centers	2
ONatoms	7
HB_Donor	4
HB_Acceptor	4
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	0.54
logP	0.5483
PSA	106.84
MR	120.163
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-40.64686
PM7_Total_Energy_ev	-5236.18626
PM7_Electronic_Energy_ev	-44196.25693
PM7_Dipole_Debye	13.00667
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.836
PM7_LUMO_Energy_ev	-3.289
PM7_COSMO_Area_square_ang	472.35
PM7_COSMO_Volue_cubic_ang	535
PM7_Electron_Affinity_ev	3.289
PM7_Ionization_Energy_ev	10.836
PM7_Energy_Gap_ev	7.547
PM7_Global_Hardness_ev	3.7735
PM7_Global_Softness_ev	0.26500596263415926
PM7_Chemical_Potential_ev	-7.0625
PM7_Electronigativity_ev	7.0625
PM7_Back_Donation_Energy_ev	-0.943375
PM7_Electrophilicity_ev	6.6091037829601165
OPENEYE_Name	[(2~{S})-7-[2-(dimethylamino)-2-oxo-ethoxy]tetralin-2-yl]-[(2~{R})-2-hydroxy-2-[4-hydroxy-3-(2-hydroxyethyl)phenyl]ethyl]ammonium
SMILES	c1cc(cc2c1CCC(C2)[NH2+]CC(c3ccc(c(c3)CCO)O)O)OCC(=O)N(C)C
Canonical_SMILES	OCCc1cc(ccc1O)[C@H](C[NH2+][C@H]1CCc2c(C1)cc(cc2)OCC(=O)N(C)C)O
InChI	1/C24H32N2O5/c1-26(2)24(30)15-31-21-7-4-16-3-6-20(12-19(16)13-21)25-14-23(29)17-5-8-22(28)18(11-17)9-10-27/h4-5,7-8,11,13,20,23,25,27-29H,3,6,9-10,12,14-15H2,1-2H3/p+1/fC24H33N2O5/h25H/q+1
InChI_3D	1S/C24H32N2O5/c1-26(2)24(30)15-31-21-7-4-16-3-6-20(12-19(16)13-21)25-14-23(29)17-5-8-22(28)18(11-17)9-10-27/h4-5,7-8,11,13,20,23,25,27-29H,3,6,9-10,12,14-15H2,1-2H3/p+1/t20-,23-/m0/s1
AuxInfo	1/1/N:18,19,14,1,2,16,3,4,20,23,6,15,5,22,21,7,9,10,8,17,11,12,24,13,25,26,29,28,30,27,31/E:(1,2)/F:m/E:m/rA:64cCCCCCCCCCCCCCCCCCCCCCCCCN+NOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;s1;s5d7;s2d6;s6;s3d5;s4d10;;s7;s8;s14;s15s16;;;s10;s13;;s20;s9s22;s17s22;s13s18s19;d13;s12;s23;s24;s11s21;s1;s2;s3;s4;s5;s6;s14;s14;s15;s15;s16;s16;s17;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s25;s28;s29;s30;s25;/rC:.8679,-.4978,0;4.4534,6.2356,0;;4.7973,7.1801,0;.8679,1.5135,0;6.0838,5.642,0;1.7371,0,0;1.7358,1.0057,0;5.0984,5.4713,0;6.4276,6.5866,0;0,1.0057,0;5.7861,7.3604,0;-2.5966,.4982,0;2.6038,-.4989,0;2.6012,1.5124,0;3.4748,.0022,0;3.4735,1.0079,0;-1.7263,-.9993,0;-3.4583,-1.0043,0;7.413,6.7573,0;-1.732,1.0007,0;4.4142,3.592,0;8.3983,6.9279,0;4.7563,4.5317,0;4.0722,2.6523,0;-2.5937,-.5018,0;-3.4641,.9957,0;6.1282,8.3001,0;9.3836,7.0986,0;5.696,4.1896,0;-.8675,1.5032,0;.8677,-.9978,0;3.9612,6.1481,0;-.4327,-.2506,0;4.4748,7.5622,0;.8679,2.0135,0;6.4046,5.2585,0;2.925,-.8821,0;2.2825,-.882,0;2.2783,1.8942,0;2.922,1.8959,0;3.9672,.0892,0;3.6455,-.4677,0;3.966,.9214,0;-1.4775,-.5656,0;-1.975,-1.433,0;-1.2925,-1.248,0;-3.2071,-1.4366,0;-3.7096,-.572,0;-3.8906,-1.2556,0;7.3276,7.2499,0;7.4983,6.2646,0;-1.9833,1.433,0;-1.4808,.5684,0;4.8841,3.4209,0;3.9444,3.763,0;8.313,7.4206,0;8.4836,6.4353,0;4.2865,4.7027,0;3.6023,2.8234,0;5.8069,8.6831,0;9.556,7.5679,0;5.7828,3.6972,0;4.542,2.4813,0;
Duplicates	DB05590_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005500-0000005749/DB05590_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005500-0000005749/DB05590_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005500-0000005749/DB05590_p7.sdf