CompChem-Database: compound details

CompChem-Database: details for selected entry

DB05590_p0 (5511)

Formula C₂₄H₃₂N₂O₅

MW 428.53

InChIKey OANCEOSLKSTLTA-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 63

Number_Heavy_Atoms 31

Number_Rings 3

Number_Bonds 65

Rotat_Bonds 13

Unbranched_Chain 3

Chiral_Centers 2

ONatoms 7

HB_Donor 4

HB_Acceptor 4

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 0.54

logP 1.9654

PSA 102.26

MR 118.905

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -166.13083

PM7_Total_Energy_ev -5228.34133

PM7_Electronic_Energy_ev -43230.12202

PM7_Dipole_Debye 5.33731

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.688

PM7_LUMO_Energy_ev -0.095

PM7_COSMO_Area_square_ang 475.14

PM7_COSMO_Volue_cubic_ang 530.88

PM7_Electron_Affinity_ev 0.095

PM7_Ionization_Energy_ev 8.688

PM7_Energy_Gap_ev 8.593

PM7_Global_Hardness_ev 4.2965

PM7_Global_Softness_ev 0.2327475852438031

PM7_Chemical_Potential_ev -4.3915

PM7_Electronigativity_ev 4.3915

PM7_Back_Donation_Energy_ev -1.074125

PM7_Electrophilicity_ev 2.2443002734784128

OPENEYE_Name 2-[(3~{S})-3-[[(2~{R})-2-hydroxy-2-[4-hydroxy-3-(2-hydroxyethyl)phenyl]ethyl]amino]tetralin-6-yl]oxy-~{N},~{N}-dimethyl-acetamide

SMILES c1cc(cc2c1CCC(C2)NCC(c3ccc(c(c3)CCO)O)O)OCC(=O)N(C)C

Canonical_SMILES OCCc1cc(ccc1O)[C@H](CN[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

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/t20-,23-/m0/s1

AuxInfo 1/0/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)/rA:63cCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:.8679,-.4978,0;7.6671,2.4051,0;;8.6571,2.5796,0;.8679,1.5135,0;7.366,4.1137,0;1.7371,0,0;1.7358,1.0057,0;7.0266,3.1731,0;8.3559,4.2882,0;0,1.0057,0;9.0065,3.522,0;-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;8.6952,5.2289,0;-1.732,1.0007,0;5.057,2.8259,0;9.0346,6.1696,0;6.0418,2.9995,0;4.0722,2.6523,0;-2.5937,-.5018,0;-3.4641,.9957,0;9.9913,3.6956,0;9.3739,7.1102,0;5.8682,3.9843,0;-.8675,1.5032,0;.8677,-.9978,0;7.4954,1.9355,0;-.4327,-.2506,0;8.9773,2.1956,0;.8679,2.0135,0;7.0441,4.4963,0;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;9.1656,5.0592,0;8.2249,5.3985,0;-1.9833,1.433,0;-1.4808,.5684,0;4.9702,3.3183,0;5.1438,2.3335,0;9.5049,5.9999,0;8.5642,6.3392,0;6.1286,2.5071,0;3.7508,3.0354,0;10.3127,3.3125,0;9.866,7.1985,0;5.3984,4.1553,0;

Duplicates DB05590_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005500-0000005749/DB05590_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005500-0000005749/DB05590_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005500-0000005749/DB05590_p0.sdf

Formula	C₂₄H₃₂N₂O₅
MW	428.53
InChIKey	OANCEOSLKSTLTA-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	63
Number_Heavy_Atoms	31
Number_Rings	3
Number_Bonds	65
Rotat_Bonds	13
Unbranched_Chain	3
Chiral_Centers	2
ONatoms	7
HB_Donor	4
HB_Acceptor	4
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	0.54
logP	1.9654
PSA	102.26
MR	118.905
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-166.13083
PM7_Total_Energy_ev	-5228.34133
PM7_Electronic_Energy_ev	-43230.12202
PM7_Dipole_Debye	5.33731
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.688
PM7_LUMO_Energy_ev	-0.095
PM7_COSMO_Area_square_ang	475.14
PM7_COSMO_Volue_cubic_ang	530.88
PM7_Electron_Affinity_ev	0.095
PM7_Ionization_Energy_ev	8.688
PM7_Energy_Gap_ev	8.593
PM7_Global_Hardness_ev	4.2965
PM7_Global_Softness_ev	0.2327475852438031
PM7_Chemical_Potential_ev	-4.3915
PM7_Electronigativity_ev	4.3915
PM7_Back_Donation_Energy_ev	-1.074125
PM7_Electrophilicity_ev	2.2443002734784128
OPENEYE_Name	2-[(3~{S})-3-[[(2~{R})-2-hydroxy-2-[4-hydroxy-3-(2-hydroxyethyl)phenyl]ethyl]amino]tetralin-6-yl]oxy-~{N},~{N}-dimethyl-acetamide
SMILES	c1cc(cc2c1CCC(C2)NCC(c3ccc(c(c3)CCO)O)O)OCC(=O)N(C)C
Canonical_SMILES	OCCc1cc(ccc1O)[C@H](CN[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
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/t20-,23-/m0/s1
AuxInfo	1/0/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)/rA:63cCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:.8679,-.4978,0;7.6671,2.4051,0;;8.6571,2.5796,0;.8679,1.5135,0;7.366,4.1137,0;1.7371,0,0;1.7358,1.0057,0;7.0266,3.1731,0;8.3559,4.2882,0;0,1.0057,0;9.0065,3.522,0;-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;8.6952,5.2289,0;-1.732,1.0007,0;5.057,2.8259,0;9.0346,6.1696,0;6.0418,2.9995,0;4.0722,2.6523,0;-2.5937,-.5018,0;-3.4641,.9957,0;9.9913,3.6956,0;9.3739,7.1102,0;5.8682,3.9843,0;-.8675,1.5032,0;.8677,-.9978,0;7.4954,1.9355,0;-.4327,-.2506,0;8.9773,2.1956,0;.8679,2.0135,0;7.0441,4.4963,0;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;9.1656,5.0592,0;8.2249,5.3985,0;-1.9833,1.433,0;-1.4808,.5684,0;4.9702,3.3183,0;5.1438,2.3335,0;9.5049,5.9999,0;8.5642,6.3392,0;6.1286,2.5071,0;3.7508,3.0354,0;10.3127,3.3125,0;9.866,7.1985,0;5.3984,4.1553,0;
Duplicates	DB05590_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005500-0000005749/DB05590_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005500-0000005749/DB05590_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005500-0000005749/DB05590_p0.sdf